# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T13:01:35+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Physical chemistry chemical physics : PCCP') AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1544075","15.1215","0.0012","14.5537","0.0012","17.0259","0.0008","90","","92.957","0.004","90","","3742","0.5","290","2","290","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0633","0.0401","","","0.0806","0.0897","","","","","","1.042","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544076","15.1192","0.0007","14.5268","0.0009","17.0178","0.001","90","","93.017","0.004","90","","3732.5","0.4","275","2","275","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0618","0.0403","","","0.081","0.0906","","","","","","1.025","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544077","15.007","0.001","14.3798","0.001","16.6543","0.0006","90","","92.812","0.003","90","","3589.6","0.4","140","2","140","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0328","0.0265","","","0.0606","0.0634","","","","","","1.049","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544078","15.0917","0.0006","14.196","0.0009","17.1443","0.001","90","","94.31","0.003","90","","3662.6","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0458","0.0421","","","0.1076","0.11","","","","","","1.075","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544079","15.092","0.0006","14.1832","0.0009","17.1387","0.001","90","","94.321","0.003","90","","3658.2","0.3","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0455","0.0423","","","0.1068","0.1088","","","","","","1.077","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544080","15.1117","0.0011","14.5148","0.0012","17.011","0.0008","90","","93.032","0.004","90","","3726","0.4","270","2","270","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0545","0.0371","","","0.0784","0.086","","","","","","1.046","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544081","15.0934","0.0006","14.2495","0.0009","17.147","0.001","90","","94.234","0.003","90","","3677.8","0.3","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.048","0.043","","","0.1128","0.1163","","","","","","1.083","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544082","15.1103","0.0011","14.4939","0.0012","17.0017","0.0008","90","","93.063","0.004","90","","3718.2","0.4","260","2","260","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0532","0.0364","","","0.0796","0.0869","","","","","","1.047","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544083","15.1196","0.0007","14.5444","0.001","17.023","0.0011","90","","92.966","0.004","90","","3738.4","0.4","285","2","285","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0561","0.0379","","","0.0789","0.0869","","","","","","1.037","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544084","15.0918","0.0006","14.2146","0.0009","17.1441","0.001","90","","94.286","0.003","90","","3667.5","0.3","110","2","110","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0463","0.0423","","","0.1044","0.1069","","","","","","1.06","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544085","15.097","0.0006","14.3013","0.0009","17.1496","0.0011","90","","94.136","0.004","90","","3693.1","0.4","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0513","0.0446","","","0.1185","0.1234","","","","","","1.053","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544086","15.094","0.0006","14.2636","0.0009","17.1499","0.0011","90","","94.206","0.003","90","","3682.3","0.4","140","2","140","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0488","0.0431","","","0.1083","0.1119","","","","","","1.06","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544087","15.0958","0.0006","14.2842","0.0009","17.1476","0.0011","90","","94.159","0.003","90","","3687.8","0.4","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0497","0.0437","","","0.1169","0.1212","","","","","","1.067","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544088","15.1034","0.0006","14.3594","0.001","17.1456","0.0011","90","","94.006","0.004","90","","3709.4","0.4","190","2","190","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0548","0.0464","","","0.1233","0.1292","","","","","","1.058","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544089","15.0995","0.0006","14.3215","0.001","17.1475","0.0011","90","","94.087","0.004","90","","3698.7","0.4","170","2","170","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0525","0.045","","","0.1197","0.1249","","","","","","1.051","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544090","15.1239","0.0007","14.5665","0.001","17.0273","0.0011","90","","92.929","0.004","90","","3746.3","0.4","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0657","0.0421","","","0.0822","0.092","","","","","","1.032","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544091","15.1158","0.0007","14.507","0.0009","17.0102","0.0011","90","","93.051","0.004","90","","3724.8","0.4","265","2","265","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.053","0.036","","","0.0794","0.0874","","","","","","1.037","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544092","15.1104","0.0007","14.4217","0.001","17.1457","0.0012","90","","93.883","0.004","90","","3727.8","0.4","220","2","220","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0585","0.0468","","","0.116","0.124","","","","","","1.046","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544093","15.1213","0.0007","14.5553","0.001","17.0282","0.0011","90","","92.945","0.004","90","","3742.9","0.4","290","2","290","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0548","0.0375","","","0.0807","0.0888","","","","","","1.029","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544094","15.1221","0.0007","14.5091","0.0011","17.1448","0.0013","90","","93.707","0.004","90","","3753.8","0.4","260","2","260","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0635","0.0484","","","0.1251","0.1352","","","","","","1.071","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544095","15.1005","0.0006","14.3391","0.001","17.147","0.0011","90","","94.05","0.004","90","","3703.5","0.4","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0532","0.0451","","","0.1167","0.1223","","","","","","1.039","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544096","15.117","0.0007","14.4666","0.001","17.1452","0.0012","90","","93.793","0.004","90","","3741.3","0.4","240","2","240","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0717","0.0503","","","0.1274","0.1409","","","","","","1.018","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544097","15.1281","0.0007","14.555","0.0011","17.1464","0.0013","90","","93.621","0.004","90","","3767.9","0.4","280","2","280","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0635","0.0468","","","0.1132","0.1231","","","","","","1.035","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544098","15.1251","0.0008","14.5335","0.0012","17.1467","0.0015","90","","93.657","0.005","90","","3761.5","0.5","270","2","270","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0743","0.0501","","","0.1238","0.137","","","","","","1.033","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544099","15.092","0.0006","14.2288","0.0009","17.1508","0.001","90","","94.277","0.003","90","","3672.7","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0465","0.0422","","","0.1077","0.1105","","","","","","1.087","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544100","15.1195","0.0007","14.4879","0.0011","17.1458","0.0013","90","","93.756","0.004","90","","3747.7","0.4","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.072","0.0571","","","0.1567","0.169","","","","","","1.054","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544101","15.13","0.0008","14.5806","0.0013","17.1485","0.0016","90","","93.558","0.005","90","","3775.7","0.5","290","2","290","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0809","0.0504","","","0.1164","0.1323","","","","","","1.044","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544102","15.1135","0.0007","14.4437","0.001","17.1447","0.0012","90","","93.836","0.004","90","","3734.2","0.4","230","2","230","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0589","0.0475","","","0.1253","0.133","","","","","","1.048","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544103","15.1082","0.0007","14.4006","0.001","17.1451","0.0012","90","","93.924","0.004","90","","3721.5","0.4","210","2","210","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0579","0.0477","","","0.1269","0.1341","","","","","","1.064","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544104","15.1058","0.0007","14.379","0.001","17.1457","0.0012","90","","93.973","0.004","90","","3715.2","0.4","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)","","- C38 H28 N10 S2 Zn -","- C38 H28 N10 S2 Zn -","- C152 H112 N40 S8 Zn4 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0558","0.0467","","","0.1203","0.1265","","","","","","1.057","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544105","15.0064","0.0008","14.3397","0.0011","16.6293","0.0013","90","","92.918","0.005","90","","3573.8","0.4","105","2","105","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0359","0.0286","","","0.0661","0.0697","","","","","","1.022","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544106","14.9984","0.0009","14.3524","0.001","16.635","0.0006","90","","92.822","0.003","90","","3576.6","0.4","110","2","110","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0332","0.0277","","","0.0661","0.0689","","","","","","1.04","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544107","15.0133","0.0008","14.3893","0.0011","16.6664","0.0012","90","","92.825","0.004","90","","3596.1","0.4","145","2","145","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.039","0.0306","","","0.0678","0.0715","","","","","","1.026","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544108","15.0068","0.0009","14.35","0.0012","16.6364","0.0014","90","","92.859","0.005","90","","3578.1","0.5","115","2","115","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0386","0.0302","","","0.0702","0.0744","","","","","","1.03","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544109","15.007","0.0008","14.3657","0.001","16.6511","0.0012","90","","92.856","0.004","90","","3585.3","0.4","125","2","125","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0374","0.0292","","","0.0659","0.0699","","","","","","1.026","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544110","15.0091","0.0009","14.3725","0.0012","16.6495","0.0014","90","","92.839","0.005","90","","3587.2","0.5","135","2","135","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0386","0.0301","","","0.0682","0.0725","","","","","","1.015","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544111","15.0119","0.0011","14.3903","0.0011","16.6678","0.0008","90","","92.793","0.004","90","","3596.4","0.4","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0348","0.0273","","","0.0651","0.0689","","","","","","1.012","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544112","15.0171","0.0009","14.3939","0.0012","16.6705","0.0014","90","","92.807","0.005","90","","3599.1","0.5","155","2","155","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0427","0.0327","","","0.0727","0.0773","","","","","","1.026","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544113","15.009","0.0011","14.3641","0.0011","16.6475","0.0007","90","","92.803","0.004","90","","3584.8","0.4","130","2","130","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0328","0.0263","","","0.0619","0.065","","","","","","1.033","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544114","15.0178","0.001","14.4001","0.001","16.6809","0.0007","90","","92.794","0.004","90","","3603.1","0.4","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0366","0.0285","","","0.0653","0.0695","","","","","","1.041","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544115","15.0534","0.0008","14.4184","0.001","16.7682","0.0012","90","","92.865","0.004","90","","3634.9","0.4","185","2","185","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0486","0.0358","","","0.0791","0.0854","","","","","","1.023","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544116","15.08","0.0007","14.4253","0.0009","16.8673","0.0011","90","","92.994","0.003","90","","3664.2","0.4","205","2","205","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0472","0.0343","","","0.0749","0.0814","","","","","","1.034","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544117","15.0821","0.0011","14.4302","0.0011","16.8916","0.0007","90","","93.026","0.004","90","","3671.1","0.4","210","2","210","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0469","0.034","","","0.0778","0.084","","","","","","1.028","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544118","15.0294","0.0011","14.4106","0.0011","16.7098","0.0007","90","","92.796","0.004","90","","3614.7","0.4","170","2","170","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0387","0.0298","","","0.07","0.0743","","","","","","1.025","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544119","15.0368","0.0009","14.4119","0.0012","16.7208","0.0014","90","","92.815","0.005","90","","3619.2","0.5","175","2","175","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0469","0.0348","","","0.0773","0.0832","","","","","","1.047","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544120","15.0266","0.0008","14.4078","0.0011","16.6985","0.0013","90","","92.813","0.004","90","","3610.9","0.4","165","2","165","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0428","0.0333","","","0.0746","0.0793","","","","","","1.028","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544121","15.0861","0.0011","14.4369","0.0011","16.927","0.0007","90","","93.073","0.004","90","","3681.3","0.4","220","2","220","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0476","0.0339","","","0.0749","0.0809","","","","","","1.044","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544122","15.0406","0.001","14.4132","0.001","16.7432","0.0007","90","","92.832","0.003","90","","3625.2","0.4","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0412","0.0306","","","0.0697","0.0749","","","","","","1.03","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544123","15.1046","0.0011","14.4631","0.0011","16.9754","0.0008","90","","93.103","0.004","90","","3703","0.4","240","2","240","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0503","0.0351","","","0.0775","0.0841","","","","","","1.051","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544124","15.0984","0.0006","14.4452","0.0009","16.9444","0.001","90","","93.086","0.003","90","","3690.2","0.3","225","2","225","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0488","0.0349","","","0.075","0.0818","","","","","","1.035","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544125","15.0676","0.0007","14.4217","0.001","16.8187","0.0011","90","","92.929","0.004","90","","3649.9","0.4","195","2","195","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0512","0.0365","","","0.0779","0.0848","","","","","","1.024","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544126","15.1045","0.0007","14.4584","0.0009","16.9678","0.001","90","","93.103","0.004","90","","3700.1","0.4","235","2","235","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0566","0.0393","","","0.0798","0.0873","","","","","","1.043","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544127","15.1063","0.0011","14.4809","0.0011","16.9914","0.0008","90","","93.085","0.004","90","","3711.5","0.4","250","2","250","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0517","0.0353","","","0.0773","0.0847","","","","","","1.05","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544128","15.0902","0.0006","14.4342","0.0009","16.9112","0.001","90","","93.056","0.003","90","","3678.3","0.3","215","2","215","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0539","0.0381","","","0.0797","0.0872","","","","","","1.039","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544129","15.1127","0.0007","14.4897","0.0009","16.9969","0.001","90","","93.083","0.004","90","","3716.6","0.4","255","2","255","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0584","0.0389","","","0.0801","0.0895","","","","","","1.038","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544130","15.0573","0.001","14.42","0.001","16.7947","0.0007","90","","92.889","0.004","90","","3641.9","0.4","190","2","190","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0443","0.0326","","","0.0748","0.0806","","","","","","1.06","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544131","15.0961","0.0011","14.4493","0.0011","16.955","0.0007","90","","93.099","0.004","90","","3693","0.4","230","2","230","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0496","0.035","","","0.0778","0.0847","","","","","","1.032","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544132","15.1081","0.0007","14.4721","0.0009","16.9844","0.0011","90","","93.095","0.004","90","","3708.2","0.4","245","2","245","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0511","0.0359","","","0.0766","0.0843","","","","","","1.042","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544133","15.0713","0.001","14.4223","0.0011","16.8453","0.0007","90","","92.962","0.004","90","","3656.7","0.4","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0453","0.0329","","","0.0744","0.0802","","","","","","1.048","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1544134","15.1186","0.0012","14.5293","0.0012","17.0171","0.0008","90","","93.012","0.004","90","","3732.9","0.5","280","2","280","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-iron(ii)","","- C38 H28 Fe N10 S2 -","- C38 H28 Fe N10 S2 -","- C152 H112 Fe4 N40 S8 -","4","1","","Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.","Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.","Physical chemistry chemical physics : PCCP","2016","18","40","28307","28315","10.1039/c6cp04987g","","","0.71073","MoKα","","0.0554","0.0373","","","0.0763","0.0843","","","","","","1.051","","","","has coordinates","188317","2020-10-21","18:00:00",""
"1550826","12.7636","0.0003","13.1274","0.0003","14.2142","0.0003","81.027","0.002","74.327","0.002","61.269","0.001","2009.81","0.08","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Cy-3Amide-7","","- C40 H34 Cl3 N3 O9 -","- C40 H34 Cl3 N3 O9 -","- C80 H68 Cl6 N6 O18 -","2","1","","Kielesiński, Łukasz; Morawski, Olaf W.; Sobolewski, Andrzej L.; Gryko, Daniel T.","The synthesis and photophysical properties of tris-coumarins.","Physical chemistry chemical physics : PCCP","2019","21","16","8314","8325","10.1039/c9cp00978g","","","1.54178","CuKα","","0.2579","0.0938","","","0.2177","0.2875","","","","","","1.009","","","","has coordinates,has disorder","225328","2020-10-21","18:00:00",""
"7202767","6.86","0.002","13.404","0.005","22.474","0.009","90","","90","","90","","2066.5","1.3","299","2","299","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C19 H13 N5 O12 -","- C19 H13 N5 O12 -","- C76 H52 N20 O48 -","4","1","","Balevicius, Vytautas; Bariseviciute, Ruta; Aidas, Kestutis; Svoboda, Ingrid; Ehrenberg, Helmut; Fuess, Hartmut","Proton transfer in hydrogen-bonded pyridine/acid systems: the role of higher aggregation.","Physical chemistry chemical physics : PCCP","2007","9","24","3181","3189","10.1039/b701775h","","","0.71073","MoKα","","0.0729","0.042","","","0.0913","0.1078","","","","","","0.952","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7202841","5.2737","0.001","11.658","0.002","7.7995","0.0015","90","","94.07","0.015","90","","478.31","0.15","120","0.2","120","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-aminoethane sulfonic acid","2-aminoethane sulfonic acid","","- C2 H7 N O3 S -","- C2 H7 N O3 S -","- C8 H28 N4 O12 S4 -","4","1","","Beukes, J. A.; Mo, F.; van Beek, W.","X-Ray induced radiation damage in taurine: a combined X-ray diffraction and Raman study.","Physical chemistry chemical physics : PCCP","2007","9","33","4709","4720","10.1039/b703000b","","x-ray","0.71","Synchrotron","","0.0353","0.0326","","","0.0905","0.0921","","","","","","1.101","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7202842","5.2815","0.0011","11.644","0.002","7.9276","0.0016","90","","94.09","0.03","90","","486.29","0.16","296","1","296","1","","","100","","","","Commercial","5","P 1 21/c 1","-P 2ybc","14","2-aminoethane sulfonic acid","2-aminoethane sulfonic acid","","- C2 H7 N O3 S -","- C2 H7 N O3 S -","- C8 H28 N4 O12 S4 -","4","1","","Beukes, J. A.; Mo, F.; van Beek, W.","X-Ray induced radiation damage in taurine: a combined X-ray diffraction and Raman study.","Physical chemistry chemical physics : PCCP","2007","9","33","4709","4720","10.1039/b703000b","","x-ray","0.7256","Synchrotron","","0.0445","0.0324","","","0.0897","0.1017","","","","","","1.042","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7203146","10.636","0.001","17.24","0.001","34.915","0.001","90","","96.66","0.001","90","","6359","0.7","150","0.1","150","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C23.33 H21.33 Cl0.67 I O0.33 P -","- C23.3333 H20.6667 Cl0.666667 I O0.333333 P -","- C280 H248 Cl8 I12 O4 P12 -","12","3","","Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel","EPR and DFT studies of the one-electron reduction product of phospholium cations.","Physical chemistry chemical physics : PCCP","2006","8","7","862","868","10.1039/b513736p","","","0.71069","MoKα","","0.0692","0.0434","","","0.1103","0.1188","","","","","","1.049","","","","has coordinates","180362","2020-10-21","18:00:00",""
"7203147","14.354","0.001","11.207","0.001","17.548","0.001","90","","90","","90","","2822.9","0.4","150","0.1","150","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C13 H18 I O P -","- C13 H16 I O P -","- C104 H128 I8 O8 P8 -","8","1","","Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel","EPR and DFT studies of the one-electron reduction product of phospholium cations.","Physical chemistry chemical physics : PCCP","2006","8","7","862","868","10.1039/b513736p","","","0.71069","MoKα","","0.0641","0.0459","","","0.1314","0.1421","","","","","","1.051","","","","has coordinates","180362","2020-10-21","18:00:00",""
"7203148","19.007","0.001","10.697","0.001","20.438","0.001","90","","104.57","0.001","90","","4021.8","0.5","150","0.1","150","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H18 Cl2 I P -","- C20 H18 Cl2 I P -","- C160 H144 Cl16 I8 P8 -","8","2","","Adkine, Prashant; Cantat, Thibault; Deschamps, Eliane; Ricard, Louis; Mézailles, Nicolas; Le Floch, Pascal; Geoffroy, Michel","EPR and DFT studies of the one-electron reduction product of phospholium cations.","Physical chemistry chemical physics : PCCP","2006","8","7","862","868","10.1039/b513736p","","","0.71069","MoKα","","0.0496","0.0318","","","0.0699","0.075","","","","","","1.005","","","","has coordinates","180362","2020-10-21","18:00:00",""
"7203250","16.2521","0.0007","16.252","","15.5357","0.0007","90","","90","","90","","4103.4","0.3","100","2","100","2","","","","","","","","6","I 1 2 1","I 2y","5","5,10,15,20-Tetrakis(5'-methyl-2'-thienyl)porphyrin bis(trifluoroacetate)","","","- C44 H32 F6 N4 O4 S4 -","- C44 H32 F6 N4 O4 S4 -","- C176 H128 F24 N16 O16 S16 -","4","1","","Brückner, Christian; Foss, Paul C. D.; Sullivan, James O.; Pelto, Ryan; Zeller, Matthias; Birge, Robert R.; Crundwell, Guy","Origin of the bathochromically shifted optical spectra of meso-tetrathien-2'- and 3'-ylporphyrins as compared to meso-tetraphenylporphyrin.","Physical chemistry chemical physics : PCCP","2006","8","20","2402","2412","10.1039/b600010j","","","0.71073","MoKα","","0.0777","0.0775","","","0.1824","0.1825","","","","","","1.162","","","","has coordinates,has disorder","180363","2020-10-21","18:00:00",""
"7203823","13.848","0.016","9.052","0.012","17.146","0.021","90","","114.32","0.01","90","","1959","4","293","2","293","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C26 H20 O2 -","- C26 H20 O2 -","- C104 H80 O8 -","4","1","","Pedro D. Vaz; Mariela Nolasco; Nelson Fonseca; Ana M. Amado; António M. Amorim da Costa; Vitor Félix; Michael G. B. Drew; Brian J. Goodfellow; Paulo J. A. Ribeiro-Claro","C-H...O hydrogen bonding in 4-phenyl-benzaldehyde: a comprehensive crystallographic, spectroscopic and computational study.","Physical chemistry chemical physics : PCCP","2005","7","16","3027","3034","10.1039/b506834g","","","0.71073","MoKα","","0.2263","0.1055","","","0.2608","0.3264","","","","","","1.07","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7205528","23.5058","0.0004","14.3158","0.0004","16.6984","0.0005","90","","119.933","0.002","90","","4869.6","0.2","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C19 H24 N5 O40 P W12 -","- C19 H24 N5 O40 P W12 -","- C76 H96 N20 O160 P4 W48 -","4","0.5","","Pichon, Céline; Mialane, Pierre; Marrot, Jérôme; Binet, Claude; Vimont, Alexandre; Travert, Arnaud; Lavalley, Jean-Claude","Combined XRD and infrared studies of pyridinium species in (PyH)(3)[PW(12)O(40)] single crystals.","Physical chemistry chemical physics : PCCP","2011","13","1","322","327","10.1039/c0cp00446d","","","0.71073","MoKα","","0.0434","0.0377","","","0.1027","0.1141","","","","","","1.165","","","","has coordinates","180386","2020-10-21","18:00:00",""
"7205529","12.216","0.003","14.035","0.003","12.988","0.003","90","","98.045","0.013","90","","2204.9","0.9","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C15 H18 N3 O40 P W12 -","- C15 H18 N3 O40 P W12 -","- C30 H36 N6 O80 P2 W24 -","2","0.5","","Pichon, Céline; Mialane, Pierre; Marrot, Jérôme; Binet, Claude; Vimont, Alexandre; Travert, Arnaud; Lavalley, Jean-Claude","Combined XRD and infrared studies of pyridinium species in (PyH)(3)[PW(12)O(40)] single crystals.","Physical chemistry chemical physics : PCCP","2011","13","1","322","327","10.1039/c0cp00446d","","","0.71073","MoKα","","0.2909","0.1145","","","0.2535","0.3095","","","","","","0.947","","","","has coordinates","180386","2020-10-21","18:00:00",""
"7205530","12.8201","0.0012","16.9483","0.0016","14.7822","0.0015","90","","90.024","0.002","90","","3211.9","0.5","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","tetrathiafulvalene, 6,cyano-4,nitrobenzofuroxane","tetrathiafulvalene, 6,cyano-4,nitrobenzofuroxane","","- C13 H6 N4 O4 S4 -","- C13 H6 N4 O4 S4 -","- C104 H48 N32 O32 S32 -","8","2","","Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis","Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene.","Physical chemistry chemical physics : PCCP","2011","13","7","2857","2869","10.1039/c0cp01282c","","","0.71073","MoKα","","0.1382","0.09","","","0.1645","0.179","","","","","","1.239","","","","has coordinates","206958","2020-10-21","18:00:00",""
"7205531","7.5426","0.0007","9.0675","0.0008","13.3535","0.0012","75.171","0.002","76.615","0.002","73.739","0.002","834.88","0.13","293","2","293","2","","","","","","","","5","P -1","-P 1","2","tetrathiafulvalene, nitrobenzodithiadiazole","tetrathiafulvalene, nitrobenzodithiadiazole","","- C12 H5 N5 O2 S6 -","- C12 H5 N5 O2 S6 -","- C24 H10 N10 O4 S12 -","2","1","","Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis","Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene.","Physical chemistry chemical physics : PCCP","2011","13","7","2857","2869","10.1039/c0cp01282c","","","0.71073","MoKα","","0.0799","0.0531","","","0.1271","0.1406","","","","","","1.026","","","","has coordinates","206958","2020-10-21","18:00:00",""
"7205532","9.8632","0.0019","8.1924","0.0016","10.8","0.002","90","","111.484","0.004","90","","812","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","6,cyano-4,nitrobenzofuroxane","6,cyano-4,nitrobenzofuroxane","","- C7 H2 N4 O4 -","- C7 H2 N4 O4 -","- C28 H8 N16 O16 -","4","1","","Berionni, Guillaume; Gonçalves, Anne-Marie; Mathieu, Charles; Devic, Thomas; Etchéberry, Arnaud; Goumont, Régis","Electrochemical and spectrophotometrical investigation of the electron-accepting strength of organic superelectrophiles: X-ray structure of their charge transfer complexes with tetrathiafulvalene.","Physical chemistry chemical physics : PCCP","2011","13","7","2857","2869","10.1039/c0cp01282c","","","0.71073","MoKα","","0.0688","0.0431","","","0.1152","0.1308","","","","","","1.013","","","","has coordinates","206958","2020-10-21","18:00:00",""
"7205533","5.8286","0.0002","22.7537","0.0009","19.7775","0.0007","90","","94.418","0.004","90","","2615.14","0.17","150","0.2","150","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,6-bis(2',2-bi-5-thienyl)-1,2,4,5-tetrazine","","- C27 H15 N6 S6 -","- C27 H15 N6 S6 -","- C108 H60 N24 S24 -","4","1","","Kurach, Ewa; Djurado, David; Rimarčik, Jan; Kornet, Aleksandra; Wlostowski, Marek; Lukeš, Vladimir; Pécaut, Jacques; Zagorska, Malgorzata; Pron, Adam","Effect of substituents on redox, spectroscopic and structural properties of conjugated diaryltetrazines-a combined experimental and theoretical study.","Physical chemistry chemical physics : PCCP","2011","13","7","2690","2700","10.1039/c0cp01553a","","","0.71073","MoKα","","0.0853","0.0375","","","0.0555","0.0607","","","","","","0.82","","","","has coordinates","180386","2020-10-21","18:00:00",""
"7205534","7.7354","0.0011","5.7181","0.0008","13.3641","0.0018","90","","93.737","0.002","90","","589.86","0.14","102","2","102","2","","","","","","","","3","P 1 21 1","P 2yb","4","Naproxen","Naproxen","","- C14 H14 O3 -","- C14 H14 O3 -","- C28 H28 O6 -","2","1","","King, Matthew D.; Buchanan, William D.; Korter, Timothy M.","Application of London-type dispersion corrections to the solid-state density functional theory simulation of the terahertz spectra of crystalline pharmaceuticals.","Physical chemistry chemical physics : PCCP","2011","13","10","4250","4259","10.1039/c0cp01595d","","","0.71073","MoKα","","0.0367","0.0343","","","0.0941","0.0976","","","","","","1.108","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7205897","6.7676","0.0006","7.2311","0.0007","14.1591","0.0013","82.763","0.002","84.102","0.002","66.047","0.002","627.17","0.1","100","2","100","2","","","","","","","","4","P 1","P 1","1","","","","- C15 H8 Ba O6 -","- C15 H8 Ba O6 -","- C30 H16 Ba2 O12 -","2","2","","Furman, Joshua D.; Melot, Brent C.; Teat, Simon J.; Mikhailovsky, Alexander A.; Cheetham, Anthony K.","Towards enhanced ligand-centred photoluminescence in inorganic-organic frameworks for solid state lighting.","Physical chemistry chemical physics : PCCP","2011","13","17","7622","7629","10.1039/c0cp01717e","","","0.7749","synchrotron","","0.0267","0.0261","","","0.0683","0.0687","","","","","","1.054","","","","has coordinates","189184","2020-10-21","18:00:00",""
"7205898","7.7123","0.0002","28.5057","0.0008","6.6459","0.0002","90","","105.05","0.002","90","","1410.95","0.07","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 Cd O8 -","- C15 H12 Cd O8 -","- C60 H48 Cd4 O32 -","4","1","","Furman, Joshua D.; Melot, Brent C.; Teat, Simon J.; Mikhailovsky, Alexander A.; Cheetham, Anthony K.","Towards enhanced ligand-centred photoluminescence in inorganic-organic frameworks for solid state lighting.","Physical chemistry chemical physics : PCCP","2011","13","17","7622","7629","10.1039/c0cp01717e","","","0.7749","synchrotron","","0.0288","0.0257","","","0.0676","0.0695","","","","","","1.045","","","","has coordinates","180389","2020-10-21","18:00:00",""
"7205899","26.943","0.002","7.2476","0.0006","6.9261","0.0005","90","","97.703","0.002","90","","1340.27","0.18","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C15 H10 Mn O7 -","- C15 H10 Mn O7 -","- C60 H40 Mn4 O28 -","4","0.5","","Furman, Joshua D.; Melot, Brent C.; Teat, Simon J.; Mikhailovsky, Alexander A.; Cheetham, Anthony K.","Towards enhanced ligand-centred photoluminescence in inorganic-organic frameworks for solid state lighting.","Physical chemistry chemical physics : PCCP","2011","13","17","7622","7629","10.1039/c0cp01717e","","","0.7749","synchrotron","","0.0312","0.0258","","","0.0631","0.066","","","","","","1.045","","","","has coordinates","180389","2020-10-21","18:00:00",""
"7205900","18.1708","0.0007","6.5265","0.0002","17.4683","0.0007","90","","116.771","0.001","90","","1849.55","0.12","90","2","90","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","bis[dimethyl(vinyl)silylcyclopentadienylnickel","","- C18 H26 Ni2 Si2 -","- C18 H26 Ni2 Si2 -","- C72 H104 Ni8 Si8 -","4","0.5","","Kamiński, Radosław; Herbaczyńska, Beata; Srebro, Monika; Pietrzykowski, Antoni; Michalak, Artur; Jerzykiewicz, Lucjan B.; Woźniak, Krzysztof","On the nature of NiNi interaction in a model dimeric Ni complex.","Physical chemistry chemical physics : PCCP","2011","13","21","10280","10284","10.1039/c0cp01984d","","x-ray","0.71073","MoKα","","0.018","0.012","","","","0.034","0.017","","","","","1.072","","","","has coordinates","180390","2020-10-21","18:00:00",""
"7205901","11.932","0.002","16.268","0.003","16.358","0.003","77.24","0.03","72.99","0.03","72.58","0.03","2866","1.1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","benzodiazacoronand","N-(4,19-Dioxo-2,8,15,21-tetraoxa-5,18-diazatricyclohexacosa- -1(25),9(14),10,12,22(26),23-hexaen-26-yl)-benzamide","","- C57 H70 N6 O20 -","- C57 H70 N6 O20 -","- C114 H140 N12 O40 -","2","1","","Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J.","Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations.","Physical chemistry chemical physics : PCCP","2011","13","14","6423","6433","10.1039/c0cp02401e","","","0.82657","synchrotron","","0.0579","0.0558","","","0.1485","0.1505","","","","","","1.051","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7205902","16.375","0.002","27.574","0.002","23.898","0.003","90","","109.868","0.01","90","","10148","2","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","benzodiazacoronand","N-(4,19-Dioxo-2,8,15,21-tetraoxa-5,18-diazatricyclohexacosa- -1(25),9(14),10,12,22(26),23-hexaen-26-yl)-benzamide","","- C108 H118 N12 O33 -","- C108 H118 N12 O33 -","- C432 H472 N48 O132 -","4","1","","Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J.","Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations.","Physical chemistry chemical physics : PCCP","2011","13","14","6423","6433","10.1039/c0cp02401e","","","0.8088","synchrotron","","0.05","0.0474","","","0.1302","0.1331","","","","","","1.057","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7205903","13.471","0.003","18.802","0.004","12.373","0.003","90","","95.42","0.03","90","","3119.8","1.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","benzodiazacoronand","N-(4,19-Dioxo-2,8,15,21-tetraoxa-5,18-diazatricyclohexacosa- -1(25),9(14),10,12,22(26),23-hexaen-26-yl)-benzamide","","- C34 H37 N3 O8 -","- C34 H37 N3 O8 -","- C136 H148 N12 O32 -","4","1","","Nowicka, Katarzyna; Bujacz, Anna; Paluch, Piotr; Sobczuk, Adam; Jeziorna, Agata; Ciesielski, Włodzimierz; Bujacz, Grzegorz D.; Jurczak, Janusz; Potrzebowski, Marek J.","Study of host-guest interactions in benzodiazacoronands by means of solid state NMR spectroscopy, X-ray diffraction and quantum mechanical computations.","Physical chemistry chemical physics : PCCP","2011","13","14","6423","6433","10.1039/c0cp02401e","","","0.82657","synchrotron","","0.0607","0.0596","","","0.157","0.1579","","","","","","1.006","","","","has coordinates,has disorder","180390","2020-10-21","18:00:00",""
"7205904","24.862","0.005","31.758","0.006","20.555","0.004","90","","90","","90","","16230","5","223","2","223","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C99 H99 Bi8 I33 N18 -","- C99 H99 Bi8 I33 N18 -","- C396 H396 Bi32 I132 N72 -","4","0.5","","Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Wang, Hui-Fang; Lang, Jian-Ping","Iodobismuthates with N-alkyl- or N,N'-dialkyl-4,4'-bipyridinium: syntheses, structures and dielectric properties.","Physical chemistry chemical physics : PCCP","2011","13","13","5659","5667","10.1039/c0cp02431g","","","0.71073","MoKα","","0.1118","0.0893","","","0.1949","0.2076","","","","","","1.189","","","","has coordinates","180390","2020-10-21","18:00:00",""
"7205905","8.4498","0.0017","31.165","0.006","21.534","0.004","90","","90","","90","","5670.7","1.9","173","2","173","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C36 H39 Bi2.67 I11 N6 -","- C36 H39 Bi2.667 I11 N6 -","- C144 H156 Bi10.668 I44 N24 -","4","0.5","","Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Wang, Hui-Fang; Lang, Jian-Ping","Iodobismuthates with N-alkyl- or N,N'-dialkyl-4,4'-bipyridinium: syntheses, structures and dielectric properties.","Physical chemistry chemical physics : PCCP","2011","13","13","5659","5667","10.1039/c0cp02431g","","","0.71073","MoKα","","0.0767","0.063","","","0.1736","0.1842","","","","","","1.14","","","","has coordinates,has disorder","180390","2020-10-21","18:00:00",""
"7205906","20.254","0.004","11.741","0.002","25.352","0.005","90","","90","","90","","6029","2","223","2","223","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C14 H18 Bi2 I8 N2 -","- C14 H18 Bi2 I8 N2 -","- C112 H144 Bi16 I64 N16 -","8","1","","Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Wang, Hui-Fang; Lang, Jian-Ping","Iodobismuthates with N-alkyl- or N,N'-dialkyl-4,4'-bipyridinium: syntheses, structures and dielectric properties.","Physical chemistry chemical physics : PCCP","2011","13","13","5659","5667","10.1039/c0cp02431g","","","0.71073","MoKα","","0.0988","0.0634","","","0.1426","0.163","","","","","","1.043","","","","has coordinates","180390","2020-10-21","18:00:00",""
"7206030","22.2013","0.0004","30.4426","0.0005","24.1244","0.0005","90","","91.274","0.002","90","","16300.8","0.5","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C96 H216 Mo24 N6 O79 S2 -","- C96 H216 Mo24 N6 O79 S2 -","- C384 H864 Mo96 N24 O316 S8 -","4","1","","Tsunashima, Ryo; Long, De-Liang; Endo, Toru; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Cabrera, Raul Quesada; McMillan, Paul F.; Kögerler, Paul; Cronin, Leroy","Exploring the thermochromism of sulfite-embedded polyoxometalate capsules.","Physical chemistry chemical physics : PCCP","2011","13","16","7295","7297","10.1039/c1cp20074g","","","0.71073","MoKα","","0.0828","0.0479","","","0.1135","0.1253","","","","","","0.897","","","","has coordinates,has disorder","180391","2020-10-21","18:00:00",""
"7206031","22.0259","0.0002","29.9732","0.0002","23.9492","0.0002","90","","90.628","0.001","90","","15810","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C96 H216 Mo24 N6 O79 S2 -","- C96 H216 Mo24 N6 O79 S2 -","- C384 H864 Mo96 N24 O316 S8 -","4","1","","Tsunashima, Ryo; Long, De-Liang; Endo, Toru; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Cabrera, Raul Quesada; McMillan, Paul F.; Kögerler, Paul; Cronin, Leroy","Exploring the thermochromism of sulfite-embedded polyoxometalate capsules.","Physical chemistry chemical physics : PCCP","2011","13","16","7295","7297","10.1039/c1cp20074g","","","0.71073","MoKα","","0.0296","0.0206","","","0.0475","0.0487","","","","","","1.038","","","","has coordinates,has disorder","180391","2020-10-21","18:00:00",""
"7206032","12.469","0.003","11.529","0.002","14.906","0.003","90","","91.38","0.03","90","","2142.2","0.8","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H22 Cu I3 N2 -","- C16 H22 Cu I3 N2 -","- C64 H88 Cu4 I12 N8 -","4","1","","Chen, Yang; Yang, Zhou; Wu, Xin-Yi; Ni, Chun-Yan; Ren, Zhi-Gang; Lang, Jian-Ping","Dielectric anisotropy of the single crystal of isopropylviologen copper(i) triiodide.","Physical chemistry chemical physics : PCCP","2011","13","22","10781","10786","10.1039/c1cp20422j","","","0.71073","MoKα","","0.0844","0.0596","","","0.137","0.1539","","","","","","1.096","","","","has coordinates,has disorder","180391","2020-10-21","18:00:00",""
"7206161","8.7411","0.001","8.7411","0.001","4.474","0.0009","90","","90","","90","","341.84","0.09","148","2","148","2","","","","","","","","3","P -4 21 c","P -4 2n","114","formaldehyde","formaldehyde","","- C H2 O -","- C H2 O -","- C8 H16 O8 -","8","1","","Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.","Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes.","Physical chemistry chemical physics : PCCP","2011","13","31","14076","14091","10.1039/c0cp02236e","","","0.71073","MoKα","","0.0338","0.0252","","","0.0599","0.062","","","","","","0.953","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7206162","8.7855","0.0006","8.5307","0.0006","8.6148","0.0007","90","","90.207","0.004","90","","645.64","0.08","203","2","203","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","N-methylformamide","N-methylformamide","","- C2 H5 N O -","- C2 H5 N O -","- C16 H40 N8 O8 -","8","2","","Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.","Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes.","Physical chemistry chemical physics : PCCP","2011","13","31","14076","14091","10.1039/c0cp02236e","","","0.71073","MoKα","","0.0357","0.0335","","","0.0921","0.0938","","","","","","1.05","","","","has coordinates","180392","2020-10-21","18:00:00",""
"7206163","7.134","0.008","9.694","0.011","9.93","0.01","90","","90","","90","","686.7","1.3","133","2","133","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C3 H4 O -","- C3 H4 O -","- C24 H32 O8 -","8","1","","Thakur, Tejender S.; Kirchner, Michael T.; Bläser, Dieter; Boese, Roland; Desiraju, Gautam R.","Nature and strength of C-HO interactions involving formyl hydrogen atoms: computational and experimental studies of small aldehydes.","Physical chemistry chemical physics : PCCP","2011","13","31","14076","14091","10.1039/c0cp02236e","","","0.71073","MoKα","","0.0751","0.035","","","0.07","0.0822","","","","","","0.926","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7206343","7.4105","0.0003","8.9753","0.0003","12.2407","0.0004","94.259","0.002","94.526","0.003","100.2","0.002","795.54","0.05","280","2","280","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H18 N2 O2 S -","- C17 H18 N2 O2 S -","- C34 H36 N4 O4 S2 -","2","1","","Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William","Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.","Physical chemistry chemical physics : PCCP","2011","13","28","12808","12816","10.1039/c1cp20927b","","","0.71073","MoKα","","0.0771","0.0486","","","0.1186","0.1337","","","","","","1.043","","","","has coordinates,has disorder","180394","2020-10-21","18:00:00",""
"7206344","7.3605","0.0002","8.9292","0.0003","12.2136","0.0003","94.491","0.002","94.715","0.002","100.07","0.002","784.16","0.04","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H18 N2 O2 S -","- C17 H18 N2 O2 S -","- C34 H36 N4 O4 S2 -","2","1","","Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William","Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.","Physical chemistry chemical physics : PCCP","2011","13","28","12808","12816","10.1039/c1cp20927b","","","0.71073","MoKα","","0.0746","0.054","","","0.1403","0.1641","","","","","","1.13","","","","has coordinates,has disorder","180394","2020-10-21","18:00:00",""
"7206346","8.8708","0.0002","12.1901","0.0003","14.6128","0.0004","94.97","0.001","100.217","0.001","95.036","0.001","1540.67","0.07","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","","","- C17 H18 N2 O2 S -","- C17 H18 N2 O2 S -","- C68 H72 N8 O8 S4 -","4","2","","Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William","Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.","Physical chemistry chemical physics : PCCP","2011","13","28","12808","12816","10.1039/c1cp20927b","","","0.71073","MoKα","","0.0716","0.0475","","","0.1213","0.138","","","","","","1.075","","","","has coordinates,has disorder","180394","2020-10-21","18:00:00",""
"7206347","10.6987","0.0002","12.4986","0.0003","11.9748","0.0003","90","","91.067","0.001","90","","1600.98","0.06","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C17 H18 N2 O3 S -","- C17 H18 N2 O3 S -","- C68 H72 N8 O12 S4 -","4","1","","Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William","Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.","Physical chemistry chemical physics : PCCP","2011","13","28","12808","12816","10.1039/c1cp20927b","","","0.71073","MoKα","","0.0613","0.0428","","","0.1013","0.1123","","","","","","1.013","","","","has coordinates,has disorder","180394","2020-10-21","18:00:00",""
"7206434","6.7837","0.0011","8.7711","0.0012","10.7042","0.0015","75.951","0.012","71.904","0.013","77.94","0.013","581.1","0.16","120","2","120","2","","","","","","","","3","P -1","-P 1","2","7-benzyl-6-ethynyl-7H-purine","7-benzyl-6-ethynyl-7H-purine","","- C14 H10 N4 -","- C14 H10 N4 -","- C28 H20 N8 -","2","1","","Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek","Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.","Physical chemistry chemical physics : PCCP","2011","13","35","15854","15864","10.1039/c1cp20680j","","","0.71073","MoKα","","0.0505","0.0387","","","0.0902","0.0957","","","","","","1.056","","","","has coordinates","180395","2020-10-21","18:00:00",""
"7206435","4.9475","0.0007","10.0332","0.0012","21.929","0.003","90","","90","","90","","1088.5","0.3","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","7-benzyl-7H-purine-6-carbonitrile","7-benzyl-7H-purine-6-carbonitrile","","- C13 H9 N5 -","- C13 H9 N5 -","- C52 H36 N20 -","4","1","","Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek","Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.","Physical chemistry chemical physics : PCCP","2011","13","35","15854","15864","10.1039/c1cp20680j","","","0.71073","MoKα","","0.0531","0.045","","","0.0882","0.0924","","","","","","0.992","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7206436","21.133","0.002","8.8277","0.0012","13.0345","0.0016","90","","96.616","0.01","90","","2415.5","0.5","120","2","120","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","9-benzyl-N-methyl-9H-purin-6-amine","9-benzyl-N-methyl-9H-purin-6-amine","","- C13 H13 N5 -","- C13 H13 N5 -","- C104 H104 N40 -","8","1","","Standara, Stanislav; Bouzková, Kateřina; Straka, Michal; Zacharová, Zuzana; Hocek, Michal; Marek, Jaromír; Marek, Radek","Interpretation of substituent effects on (13)C and (15)N NMR chemical shifts in 6-substituted purines.","Physical chemistry chemical physics : PCCP","2011","13","35","15854","15864","10.1039/c1cp20680j","","","0.71073","MoKα","","0.0709","0.0412","","","0.1","0.1143","","","","","","0.953","","","","has coordinates,has disorder","180395","2020-10-21","18:00:00",""
"7206437","6.3306","0.0002","20.0666","0.0007","9.8174","0.0002","90","","106.713","0.004","90","","1194.46","0.07","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H15 N2.5 O0.5 -","- C14 H12 N2 O3 -","- C56 H48 N8 O12 -","4","1","","Dutta, Arpan; Jana, Atish Dipankar; Gangopadhyay, Sumana; Das, Kalyan Kumar; Marek, Jaromir; Marek, Radek; Brus, Jiri; Ali, Mahammad","Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations.","Physical chemistry chemical physics : PCCP","2011","13","35","15845","15853","10.1039/c1cp21047e","","","0.71073","MoKα","","0.0413","0.0329","","","0.0936","0.1184","","","","","","1.069","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7206438","16.8348","0.001","16.8841","0.0007","17.4604","0.001","90","","109.748","0.007","90","","4671.1","0.5","120","2","120","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C15 H11 N2 -","- C15 H11 N2 -","- C240 H176 N32 -","16","2","","Dutta, Arpan; Jana, Atish Dipankar; Gangopadhyay, Sumana; Das, Kalyan Kumar; Marek, Jaromir; Marek, Radek; Brus, Jiri; Ali, Mahammad","Unprecedented ππ interaction between an aromatic ring and a pseudo-aromatic ring formed through intramolecular H-bonding in a bidentate Schiff base ligand: crystal structure and DFT calculations.","Physical chemistry chemical physics : PCCP","2011","13","35","15845","15853","10.1039/c1cp21047e","","","0.71073","MoKα","","0.0531","0.0381","","","0.0933","0.1023","","","","","","0.948","","","","has coordinates","180395","2020-10-21","18:00:00",""
"7206439","8.6367","0.0006","5.2081","0.0003","10.6375","0.0008","90","","110.579","0.008","90","","447.95","0.06","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","pyrrolidine","azacyclopentane","","- C4 H9 N -","- C4 H9 N -","- C16 H36 N4 -","4","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Pressure-induced pseudorotation in crystalline pyrrolidine.","Physical chemistry chemical physics : PCCP","2011","13","34","15428","15431","10.1039/c1cp21087d","","","0.71073","MoKα","","0.045","0.0361","","","0.0986","0.105","","","","","","1.041","","","","has coordinates","180395","2020-10-21","18:00:00",""
"7206440","8.717","0.002","5.233","0.001","10.831","0.002","90","","110.45","0.03","90","","462.93","0.19","200","2","200","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","pyrrolidine","azacyclopentane","","- C4 H9 N -","- C4 H9 N -","- C16 H36 N4 -","4","1","","Dziubek, Kamil F.; Katrusiak, Andrzej","Pressure-induced pseudorotation in crystalline pyrrolidine.","Physical chemistry chemical physics : PCCP","2011","13","34","15428","15431","10.1039/c1cp21087d","","","0.71073","","","0.1047","0.0629","","","0.1892","0.2815","","","","","","1.005","","","","has coordinates","180395","2020-10-21","18:00:00",""
"7206441","7.702","0.002","4.938","0.001","10.572","0.002","94.37","0.03","98.54","0.03","99.59","0.03","389.96","0.16","295","2","295","2","","","1500000","","","","","3","P -1","-P 1","2","pyrrolidine","azacyclopentane","","- C4 H9 N -","- C4 H9 N -","- C16 H36 N4 -","4","2","","Dziubek, Kamil F.; Katrusiak, Andrzej","Pressure-induced pseudorotation in crystalline pyrrolidine.","Physical chemistry chemical physics : PCCP","2011","13","34","15428","15431","10.1039/c1cp21087d","","","0.71073","MoKα","","0.1324","0.0764","","","0.1652","0.192","","","","","","1.055","","","","has coordinates","180395","2020-10-21","18:00:00",""
"7206442","12.592","0.009","3.903","0.003","14.221","0.012","90","","110.208","0.018","90","","655.9","0.9","293.1","","293.1","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H6 F2 S4 -","- C14 H4 F2.06 S4 -","- C28 H8 F4.12 S8 -","2","0.5","","Nagakubo, Junki; Ashizawa, Minoru; Kawamoto, Tadashi; Tanioka, Akihiko; Mori, Takehiko","Stabilization of organic field-effect transistors by tert-butyl groups in dibenzotetrathiafulvalene derivatives.","Physical chemistry chemical physics : PCCP","2011","13","32","14370","14377","10.1039/c1cp21507h","","","0.7107","MoKα","","","0.054","","","","0.1087","","","","","","1.107","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7206443","10.701","0.01","15.76","0.02","6.242","0.009","91.27","0.07","91.08","0.05","86.64","0.05","1050","2","293.1","","298","","","","","","","","","3","P -1","-P 1","2","","","","- C22 H24 S4 -","- C22 H24 S4 -","- C44 H48 S8 -","2","1","","Nagakubo, Junki; Ashizawa, Minoru; Kawamoto, Tadashi; Tanioka, Akihiko; Mori, Takehiko","Stabilization of organic field-effect transistors by tert-butyl groups in dibenzotetrathiafulvalene derivatives.","Physical chemistry chemical physics : PCCP","2011","13","32","14370","14377","10.1039/c1cp21507h","","","0.7107","MoKα","","","0.063","","","","0.1439","","","","","","2.124","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7206444","18.922","0.007","17.118","0.009","6.284","0.003","90","","94.23","0.03","90","","2029.9","1.6","293.1","","298","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C18 H20 S6 -","- C16 H18 S6.6 -","- C64 H72 S26.4 -","4","1","","Nagakubo, Junki; Ashizawa, Minoru; Kawamoto, Tadashi; Tanioka, Akihiko; Mori, Takehiko","Stabilization of organic field-effect transistors by tert-butyl groups in dibenzotetrathiafulvalene derivatives.","Physical chemistry chemical physics : PCCP","2011","13","32","14370","14377","10.1039/c1cp21507h","","","0.71069","MoKα","","","0.0736","","","","0.1815","","","","","","1.043","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7206578","13.7192","0.0013","15.7383","0.001","13.6309","0.001","90","","119.689","0.004","90","","2556.8","0.4","293","2","293","2","","","","","","","synthesis as described","6","P 1 21/c 1","-P 2ybc","14","MnL1ClO4","","","- C22 H28 Cl Mn N2 O10 -","- C22 H32 Cl Mn N2 O11 -","- C88 H128 Cl4 Mn4 N8 O44 -","4","1","","González-Riopedre, Gustavo; Fernández-García, M Isabel; González-Noya, Ana M; Vázquez-Fernández, M Ángeles; Bermejo, Manuel R.; Maneiro, Marcelino","Manganese-Schiff base complexes as catalysts for water photolysis.","Physical chemistry chemical physics : PCCP","2011","13","40","18069","18077","10.1039/c1cp21154d","","x-ray","1.5418","CuKα","","0.0899","0.0794","","","0.2112","0.2202","","","","","","1.066","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7206579","4.8367","0.0006","12.1128","0.0018","30.967","0.005","90","","90","","90","","1814.2","0.5","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C15 H20 N6 O6 S -","- C15 H20 N6 O6 S -","- C60 H80 N24 O24 S4 -","4","1","","Swanick, Kalen N.; Dodd, David W.; Price, Jacquelyn T.; Brazeau, Allison L.; Jones, Nathan D.; Hudson, Robert H. E.; Ding, Zhifeng","Electrogenerated chemiluminescence of triazole-modified deoxycytidine analogues in N,N-dimethylformamide.","Physical chemistry chemical physics : PCCP","2011","13","38","17405","17412","10.1039/c1cp22116g","","","0.71073","MoKα","","0.0752","0.0526","","","0.1052","0.1196","","","","","","1.086","","","","has coordinates,has disorder","180396","2020-10-21","18:00:00",""
"7206580","13.179","0.003","7.241","0.0019","15.27","0.004","90","","101.58","0.003","90","","1427.5","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-dimethylamino-2-benzylidene malonic acid dimethyl ester","","- C14 H17 N O4 -","- C14 H17 N O4 -","- C56 H68 N4 O16 -","4","1","","Cariati, Elena; Lanzeni, Valentina; Tordin, Elisa; Ugo, Renato; Botta, Chiara; Giacometti Schieroni, Alberto; Sironi, Angelo; Pasini, Dario","Efficient crystallization induced emissive materials based on a simple push-pull molecular structure.","Physical chemistry chemical physics : PCCP","2011","13","40","18005","18014","10.1039/c1cp22267h","","","0.71073","MoKα","","0.0678","0.0547","","","0.1572","0.1743","","","","","","1.043","","","","has coordinates","180396","2020-10-21","18:00:00",""
"7206581","14.7372","0.0012","7.5331","0.0006","15.9358","0.0013","90","","115.266","0.001","90","","1599.9","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H21 N O4 -","- C16 H21 N O4 -","- C64 H84 N4 O16 -","4","1","","Cariati, Elena; Lanzeni, Valentina; Tordin, Elisa; Ugo, Renato; Botta, Chiara; Giacometti Schieroni, Alberto; Sironi, Angelo; Pasini, Dario","Efficient crystallization induced emissive materials based on a simple push-pull molecular structure.","Physical chemistry chemical physics : PCCP","2011","13","40","18005","18014","10.1039/c1cp22267h","","","0.71073","MoKα","","0.0959","0.0632","","","0.1997","0.2359","","","","","","1.035","","","","has coordinates","180396","2020-10-21","18:00:00",""
"7206582","23.263","0.003","7.821","0.001","19.649","0.002","90","","116.614","0.0017","90","","3196.2","0.7","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H21 N O4 -","- C16 H21 N O4 -","- C128 H168 N8 O32 -","8","1","","Cariati, Elena; Lanzeni, Valentina; Tordin, Elisa; Ugo, Renato; Botta, Chiara; Giacometti Schieroni, Alberto; Sironi, Angelo; Pasini, Dario","Efficient crystallization induced emissive materials based on a simple push-pull molecular structure.","Physical chemistry chemical physics : PCCP","2011","13","40","18005","18014","10.1039/c1cp22267h","","","0.71073","MoKα","","0.0888","0.0464","","","0.1164","0.1378","","","","","","1.016","","","","has coordinates","180396","2020-10-21","18:00:00",""
"7206766","12.94384","0.00017","12.94384","0.00017","12.94384","0.00017","90","","90","","90","","2168.65","0.05","4","","4","","","","100","","","","","4","I a -3 d","-I 4bd 2c 3","230","Lithium Lanthanum Zirconium Oxide","","","- La3 Li7 O12 Zr2 -","- Al0.1959 La3 Li6.06 O12 Zr2 -","- Al1.5672 La24 Li48.48 O96 Zr16 -","8","0.0833333","","Buschmann, Henrik; Dölle, Janis; Berendts, Stefan; Kuhn, Alexander; Bottke, Patrick; Wilkening, Martin; Heitjans, Paul; Senyshyn, Anatoliy; Ehrenberg, Helmut; Lotnyk, Andriy; Duppel, Viola; Kienle, Lorenz; Janek, Jürgen","Structure and dynamics of the fast lithium ion conductor ""Li(7)La(3)Zr(2)O(12)"".","Physical chemistry chemical physics : PCCP","2011","13","43","19378","19392","10.1039/c1cp22108f","powder diffraction","neutron","1.5482","ConstantWavelengthNeutronDiffraction","","","","","","","","","3.4249","","","","","","","","has coordinates","180398","2020-10-21","18:00:00",""
"7206767","9.2018","0.0004","17.8945","0.0008","16.4125","0.0007","90","","90.386","0.002","90","","2702.4","0.2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C29 H22 Cl3 N7 Ru -","- C29 H22 Cl3 N7 Ru -","- C116 H88 Cl12 N28 Ru4 -","4","1","","Planas, Nora; Ono, Takashi; Vaquer, Lydia; Miró, Pere; Benet-Buchholz, Jordi; Gagliardi, Laura; Cramer, Christopher J.; Llobet, Antoni","Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes.","Physical chemistry chemical physics : PCCP","2011","13","43","19480","19484","10.1039/c1cp22814e","","","0.71073","MoKα","","0.0392","0.031","","","0.0864","0.0971","","","","","","1.184","","","","has coordinates","180398","2020-10-21","18:00:00",""
"7206881","8.343","0.002","12.798","0.003","13.793","0.004","91.36","0.004","90.644","0.004","93.478","0.004","1469.5","0.7","273","2","273","2","","","","","","","","6","P -1","-P 1","2","TMA-(CF3SO2)2N","","","- C6 H12 F6 N2 O4 S2 -","- C6 H12 F6 N2 O4 S2 -","- C24 H48 F24 N8 O16 S8 -","4","2","","Yoshida, Yukihiro; Saito, Gunzi","Ionic liquids based on diethylmethyl(2-methoxyethyl)ammonium cations and bis(perfluoroalkanesulfonyl)amide anions: influence of anion structure on liquid properties.","Physical chemistry chemical physics : PCCP","2011","13","45","20302","20310","10.1039/c1cp21783f","","","0.71073","MoKα","","0.1528","0.0803","","","0.2088","0.2577","","","","","","1.02","","","","has coordinates","180399","2020-10-21","18:00:00",""
"7206882","10.1328","0.0008","17.3243","0.0014","10.287","0.0008","90","","105.36","0.001","90","","1741.3","0.2","273","2","273","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","TMA-(C2F5SO2)2N","","","- C8 H12 F10 N2 O4 S2 -","- C8 H12 F10 N2 O4 S2 -","- C32 H48 F40 N8 O16 S8 -","4","1","","Yoshida, Yukihiro; Saito, Gunzi","Ionic liquids based on diethylmethyl(2-methoxyethyl)ammonium cations and bis(perfluoroalkanesulfonyl)amide anions: influence of anion structure on liquid properties.","Physical chemistry chemical physics : PCCP","2011","13","45","20302","20310","10.1039/c1cp21783f","","","0.71073","MoKα","","0.0771","0.0556","","","0.1475","0.1658","","","","","","1.03","","","","has coordinates","180399","2020-10-21","18:00:00",""
"7206883","5.8107","0.0005","11.1323","0.001","8.4816","0.0007","90","","90.683","0.001","90","","548.61","0.08","296","2","296","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C4 H12 F2 N2 O4 S2 -","- C4 H12 F2 N2 O4 S2 -","- C8 H24 F4 N4 O8 S4 -","2","0.5","","Yoshida, Yukihiro; Saito, Gunzi","Ionic liquids based on diethylmethyl(2-methoxyethyl)ammonium cations and bis(perfluoroalkanesulfonyl)amide anions: influence of anion structure on liquid properties.","Physical chemistry chemical physics : PCCP","2011","13","45","20302","20310","10.1039/c1cp21783f","","","0.71073","MoKα","","0.0558","0.0443","","","0.1162","0.1247","","","","","","1.061","","","","has coordinates","180399","2020-10-21","18:00:00",""
"7206884","8.8848","0.0006","10.8203","0.0007","11.8758","0.0007","90","","90","","90","","1141.69","0.13","90","2","90","2","","","","","","","","4","C m c m","-C 2c 2","63","","","","- C8 H21 I N2 -","- C8 H21 I N2 -","- C32 H84 I4 N8 -","4","0.25","","Beran, Gregory J. O.; Chronister, Eric L.; Daemen, Luke L.; Moehlig, Aaron R.; Mueller, Leonard J.; Oomens, Jos; Rice, Andrew; Santiago-Dieppa, David R; Tham, Fook S.; Theel, Kelly; Yaghmaei, Sepideh; Morton, Thomas Hellman","Vibrations of a chelated proton in a protonated tertiary diamine.","Physical chemistry chemical physics : PCCP","2011","13","45","20380","20392","10.1039/c1cp22065a","","","0.71073","MoKα","","0.023","0.02","","","0.0437","0.0446","","","","","","1.091","","","","has coordinates,has disorder","180399","2020-10-21","18:00:00",""
"7207309","7.6535","0.0003","18.7315","0.0008","8.4452","0.0004","90","","99.254","0.002","90","","1194.96","0.09","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","acetonitrile silver bistriflimide","acetonitrile silver bis(trifluoromethyl)sulfonylimide","","- C4 H3 Ag F6 N2 O4 S2 -","- C4 H3 Ag F6 N2 O4 S2 -","- C16 H12 Ag4 F24 N8 O16 S8 -","4","1","","Schaltin, Stijn; Brooks, Neil R.; Stappers, Linda; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","High current density electrodeposition from silver complex ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","5","1706","1715","10.1039/c2cp22987k","","","1.54178","CuKα","","0.0415","0.0387","","","0.0955","0.0974","","","","","","1.105","","","","has coordinates","180404","2020-10-21","18:00:00",""
"7207310","14.9257","0.0003","8.6793","0.0002","16.5837","0.0003","90","","108.698","0.001","90","","2034.94","0.07","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","bis(1-ethylimidazome)silver bistrifimide","bis(1-ethylimidazome)silver bis(trifluoromethyl)sulfonylimide","","- C12 H16 Ag F6 N5 O4 S2 -","- C12 H16 Ag F6 N5 O4 S2 -","- C48 H64 Ag4 F24 N20 O16 S8 -","4","1","","Schaltin, Stijn; Brooks, Neil R.; Stappers, Linda; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","High current density electrodeposition from silver complex ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","5","1706","1715","10.1039/c2cp22987k","","","1.54178","CuKα","","0.0341","0.0297","","","0.0708","0.0731","","","","","","1.054","","","","has coordinates","180404","2020-10-21","18:00:00",""
"7207311","13.773","0.004","6.7999","0.0018","15.291","0.004","90","","96.715","0.003","90","","1422.3","0.7","120","2","120","2","","","","","","","","7","P 1 21/m 1","-P 2yb","11","7-(Methylsulfinyl)-14-phenylbenzo(5,6)tetraceno(1,12,11,10- jklmna)acridin-14-ium hexafluorophosphate(V), acetonitrile solvate","7-(Methylsulfinyl)-14-phenylbenzo[5,6]tetraceno[1,12,11,10-jklmna]acridin-14-ium hexafluorophosphate(V), acetonitrile solvate","","- C36 H23 F6 N2 O P S -","- C36 H23 F6 N2 O P S -","- C72 H46 F12 N4 O2 P2 S2 -","2","0.5","","Benniston, Andrew C.; Hagon, Jerry; He, Xiaoyan; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.","Photoinduced charge shift and charge recombination through an alkynyl spacer for an expanded acridinium-based dyad.","Physical chemistry chemical physics : PCCP","2012","14","9","3194","3199","10.1039/c2cp23273a","","","0.6709","synchrotron","","0.0909","0.0755","","","0.2157","0.2342","","","","","","1.051","","","","has coordinates,has disorder","180404","2020-10-21","18:00:00",""
"7207312","14.1772","0.0019","14.2156","0.0018","13.9291","0.0019","90","","97.092","0.003","90","","2785.8","0.6","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H24 N6 O2 -","- C34 H24 N6 O2 -","- C136 H96 N24 O8 -","4","1","","Zhang, Ming-Dao; Pan, Hao; Ju, Xue-Hai; Ji, Ya-Jun; Qin, Ling; Zheng, He-Gen; Zhou, Xing-Fu","Improvement of dye-sensitized solar cells' performance through introducing suitable heterocyclic groups to triarylamine dyes.","Physical chemistry chemical physics : PCCP","2012","14","8","2809","2815","10.1039/c2cp23876d","","","0.71073","MoKα","","0.1213","0.0574","","","0.1221","0.137","","","","","","1.013","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"7207676","9.119","0.007","10.382","0.008","15.374","0.011","105.468","0.009","95.318","0.009","100.648","0.01","1363.1","1.8","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H26 N2 O4 S -","- C32 H26 N2 O4 S -","- C64 H52 N4 O8 S2 -","2","1","","Cai, Minmin; Gao, Zhiqiang; Zhou, Xinhui; Wang, Xupeng; Chen, Shufen; Zhao, Yuezhi; Qian, Yan; Shi, Naien; Mi, Baoxiu; Xie, Linghai; Huang, Wei","A small change in molecular structure, a big difference in the AIEE mechanism.","Physical chemistry chemical physics : PCCP","2012","14","15","5289","5296","10.1039/c2cp23040b","","","0.71073","MoKα","","0.0513","0.0414","","","0.115","0.1219","","","","","","1.063","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207677","7.4253","0.0004","18.6837","0.0011","7.9579","0.0005","90","","96.325","0.006","90","","1097.3","0.11","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C23 H26 B F2 N5 -","- C23 H26 B F2 N5 -","- C46 H52 B2 F4 N10 -","2","1","","Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.","Exploring Förster electronic energy transfer in a decoupled anthracenyl-based borondipyrromethene (bodipy) dyad.","Physical chemistry chemical physics : PCCP","2012","14","13","4447","4456","10.1039/c2cp23868c","","","0.71073","MoKα","","0.0896","0.0455","","","0.0973","0.1053","","","","","","0.873","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207678","11.893","0.0003","15.14","0.0003","17.8155","0.0004","90","","93.888","0.002","90","","3200.48","0.13","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C39 H36 B F2 N5 -","- C39 H36 B F2 N5 -","- C156 H144 B4 F8 N20 -","4","1","","Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.","Exploring Förster electronic energy transfer in a decoupled anthracenyl-based borondipyrromethene (bodipy) dyad.","Physical chemistry chemical physics : PCCP","2012","14","13","4447","4456","10.1039/c2cp23868c","","","1.54184","CuKα","","0.0505","0.043","","","0.1157","0.1211","","","","","","1.035","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207679","15.67","0.007","8.175","0.01","18.648","0.007","90","","110.21","0.05","90","","2242","3","295","2","295","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1461","0.0966","","","0.2391","0.2896","","","","","","1.109","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207680","15.409","0.011","8.078","0.007","18.56","0.03","90","","110.54","0.13","90","","2163","5","295","2","295","2","","","250000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1439","0.0966","","","0.2305","0.2682","","","","","","1.063","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207681","15.186","0.019","7.967","0.003","18.57","0.03","90","","111.53","0.18","90","","2090","5","295","2","295","2","","","600000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1389","0.0886","","","0.2014","0.2592","","","","","","1.108","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207682","14.925","0.009","7.861","0.005","18.28","0.02","90","","111.02","0.1","90","","2002","3","295","2","295","2","","","900000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1444","0.1016","","","0.2263","0.2583","","","","","","1.134","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207683","14.849","0.006","7.823","0.004","18.233","0.016","90","","111.47","0.07","90","","1971","2","295","2","295","2","","","1300000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1959","0.1092","","","0.2122","0.2694","","","","","","1.107","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207684","14.8","0.02","7.69","0.02","18.15","0.11","91","0.5","112","0.4","89.4","0.2","1915","14","295","2","295","2","","","1600000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1689","0.118","","","0.2964","0.3419","","","","","","1.074","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207685","10.544","0.003","15.291","0.004","15.387","0.004","64.648","0.003","74.579","0.003","83.447","0.003","2161.2","1","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C56 H42 N4 O4 -","- C56 H42 N4 O4 -","- C112 H84 N8 O8 -","2","1","","Hatano, Sayaka; Abe, Jiro","A peroxide-bridged imidazole dimer formed from a photochromic naphthalene-bridged imidazole dimer.","Physical chemistry chemical physics : PCCP","2012","14","16","5855","5860","10.1039/c2cp40239d","","","0.71073","MoKα","","0.0612","0.0438","","","0.1035","0.1124","","","","","","1.024","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207686","10.462","0.009","10.806","0.009","17.637","0.015","86.158","0.011","74.173","0.013","73.868","0.012","1843","3","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C52 H34 N4 O2 -","- C52 H34 N4 O2 -","- C104 H68 N8 O4 -","2","1","","Hatano, Sayaka; Abe, Jiro","A peroxide-bridged imidazole dimer formed from a photochromic naphthalene-bridged imidazole dimer.","Physical chemistry chemical physics : PCCP","2012","14","16","5855","5860","10.1039/c2cp40239d","","","0.71073","MoKα","","0.1479","0.0917","","","0.2496","0.274","","","","","","1.044","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207687","35.463","0.003","35.463","0.003","7.8005","0.0009","90","","90","","120","","8495.8","1.4","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C15 H28 N4 O5 Si -","- C15 H28 N4 O5 Si -","- C270 H504 N72 O90 Si18 -","18","1","","Creff, Gaëlle; Arrachart, Guilhem; Hermet, Patrick; Wadepohl, Hubert; Almairac, Robert; Maurin, David; Sauvajol, Jean-Louis; Carcel, Carole; Moreau, Joël J E; Dieudonné, Philippe; Man, Michel Wong Chi; Bantignies, Jean-Louis","Investigation on the vibrational and structural properties of a self-structured bridged silsesquioxane.","Physical chemistry chemical physics : PCCP","2012","14","16","5672","5679","10.1039/c2cp40250e","","x-ray","0.71073","MoKα","","0.3174","0.2631","","","0.6365","0.6768","","","","","","2.928","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207688","35.463","0.003","35.463","0.003","7.8005","0.0009","90","","90","","120","","8495.8","1.4","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C15 H28 N4 O5 Si -","- C7 H9 N4 O2 -","- C126 H162 N72 O36 -","18","1","","Creff, Gaëlle; Arrachart, Guilhem; Hermet, Patrick; Wadepohl, Hubert; Almairac, Robert; Maurin, David; Sauvajol, Jean-Louis; Carcel, Carole; Moreau, Joël J E; Dieudonné, Philippe; Man, Michel Wong Chi; Bantignies, Jean-Louis","Investigation on the vibrational and structural properties of a self-structured bridged silsesquioxane.","Physical chemistry chemical physics : PCCP","2012","14","16","5672","5679","10.1039/c2cp40250e","","x-ray","0.71073","MoKα","","0.1664","0.1302","","","0.3633","0.3893","","","","","","1.305","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207689","7.3224","0.0009","10.0224","0.0012","16.631","0.002","102.112","0.005","92.853","0.006","91.309","0.006","1191.2","0.3","200","2","200","2","","","","","","","","6","P 1","P 1","1","","","","- C9 H34 N3 Na2 O18 P -","- C9 H34 N3 Na2 O18 P -","- C18 H68 N6 Na4 O36 P2 -","2","2","","Perras, Frédéric A; Korobkov, Ilia; Bryce, David L.","(23)Na double-rotation NMR of sodium nucleotides leads to the discovery of a new dCMP hendecahydrate.","Physical chemistry chemical physics : PCCP","2012","14","14","4677","4681","10.1039/c2cp40273d","","","0.71073","MoKα","","0.0632","0.0568","","","0.1482","0.1544","","","","","","1.061","","","","has coordinates","183806","2020-10-21","18:00:00",""
"7207888","9.9552","0.0011","14.2894","0.0016","8.1057","0.0009","90","","101.783","0.002","90","","1128.8","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","N-phenyldithienopyrrole","N-phenyldithieno[3,2-b:2',3'-d]pyrrole","","- C14 H9 N S2 -","- C14 H9 N S2 -","- C56 H36 N4 S8 -","4","1","","Evenson, Sean J.; Pappenfus, Ted M.; Delgado, M. Carmen Ruiz; Radke-Wohlers, Karla R; Navarrete, J T López; Rasmussen, Seth C.","Molecular tuning in highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligomers: effects of N-functionalization and terminal aryl unit.","Physical chemistry chemical physics : PCCP","2012","14","17","6101","6111","10.1039/c2cp40161d","","","0.71073","MoKα","","0.0298","0.0267","","","0.0699","0.0721","","","","","","1.035","","","","has coordinates","180409","2020-10-21","18:00:00",""
"7207889","10.8666","0.0003","22.8858","0.0006","7.4246","0.0002","90","","90","","90","","1846.43","0.09","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","N-Phenyl-2,6-bis(2-thienyl)dithieno[3,2-b:2?3?-d]pyrrole","","- C22 H13 N S4 -","- C22 H13 N S4 -","- C88 H52 N4 S16 -","4","1","","Evenson, Sean J.; Pappenfus, Ted M.; Delgado, M. Carmen Ruiz; Radke-Wohlers, Karla R; Navarrete, J T López; Rasmussen, Seth C.","Molecular tuning in highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligomers: effects of N-functionalization and terminal aryl unit.","Physical chemistry chemical physics : PCCP","2012","14","17","6101","6111","10.1039/c2cp40161d","","","1.54178","CuKα","","0.032","0.0306","","","0.0796","0.0809","","","","","","1.066","","","","has coordinates,has disorder","180409","2020-10-21","18:00:00",""
"7207890","8.9068","0.0006","21.4647","0.0014","9.5892","0.0006","90","","108.726","0.001","90","","1736.2","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","2,6-Dibromo-N-octanoyldithienopyrrole","2,6-Dibromo-N-octanoyldithieno[3,2-b:2',3'-d]pyrrole","","- C16 H17 Br2 N O S2 -","- C16 H17 Br2 N O S2 -","- C64 H68 Br8 N4 O4 S8 -","4","1","","Evenson, Sean J.; Pappenfus, Ted M.; Delgado, M. Carmen Ruiz; Radke-Wohlers, Karla R; Navarrete, J T López; Rasmussen, Seth C.","Molecular tuning in highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligomers: effects of N-functionalization and terminal aryl unit.","Physical chemistry chemical physics : PCCP","2012","14","17","6101","6111","10.1039/c2cp40161d","","","0.71073","MoKα","","0.0218","0.0179","","","0.0416","0.0429","","","","","","1.033","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7208022","5.728","0.003","8.033","0.003","24.575","0.006","90","","94.02","0.03","90","","1128","0.8","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H15 N3 O3 -","- C10 H15 N3 O3 -","- C40 H60 N12 O12 -","4","1","","Szemik-Hojniak, A; Wiśniewski, Lukasz; Deperasińska, Irena; Makarewicz, Artur; Jerzykiewicz, Lucjan; Puszko, Aniela; Erez, Yuval; Huppert, Dan","The impact of solvent polarity on intramolecular proton and electron transfer in 2-alkylamino-4-nitro-5-methyl pyridine N-oxides.","Physical chemistry chemical physics : PCCP","2012","14","22","8147","8159","10.1039/c2cp40591a","","","0.71073","MoKα","","0.0748","0.057","","","0.14","0.1206","","","","","","1.234","","","","has coordinates","180411","2020-10-21","18:00:00",""
"7208126","11.5553","0.0003","8.1262","0.0002","13.2771","0.0003","90","","113.978","0.0015","90","","1139.14","0.05","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 F3 N3 -","- C12 H10 F3 N3 -","- C48 H40 F12 N12 -","4","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0773","0.0557","","","0.1556","0.1693","","","","","","1.091","","","","has coordinates,has disorder","180412","2020-10-21","18:00:00",""
"7208127","7.6053","0.0009","16.5396","0.0019","8.8177","0.001","90","","113.508","0.002","90","","1017.1","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H8 F3 N3 -","- C11 H8 F3 N3 -","- C44 H32 F12 N12 -","4","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0443","0.0401","","","0.1029","0.1062","","","","","","1.033","","","","has coordinates","180412","2020-10-21","18:00:00",""
"7208128","14.0909","0.0012","4.8932","0.0004","14.1826","0.0012","90","","96.014","0.002","90","","972.5","0.14","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H6 F3 N3 -","- C11 H6 F3 N3 -","- C44 H24 F12 N12 -","4","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0645","0.0524","","","0.1381","0.1464","","","","","","1.048","","","","has coordinates","180412","2020-10-21","18:00:00",""
"7208129","22.7575","0.0015","4.3553","0.0003","17.981","0.001","90","","94.239","0.003","90","","1777.3","0.2","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H6 F3 N3 -","- C9 H6 F3 N3 -","- C72 H48 F24 N24 -","8","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0598","0.0399","","","0.1045","0.1125","","","","","","1.1","","","","has coordinates","180412","2020-10-21","18:00:00",""
"7208407","8.8341","0.0003","17.4965","0.0007","17.9724","0.0006","90","","90","","90","","2777.92","0.17","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C21 H26 N5 O14 Sm Zn -","- C21 H24 N5 O14 Sm Zn -","- C84 H96 N20 O56 Sm4 Zn4 -","4","1","","Pasatoiu, Traian D.; Madalan, Augustin M.; Zamfirescu, Marian; Tiseanu, Carmen; Andruh, Marius","One- and two-photon induced emission in heterobimetallic Zn(II)-Sm(III) and Zn(II)-Tb(III) complexes with a side-off compartmental ligand.","Physical chemistry chemical physics : PCCP","2012","14","32","11448","11456","10.1039/c2cp41026e","","","0.71073","MoKα","","0.0696","0.0435","","","0.0532","0.0573","","","","","","0.956","","","","has coordinates","180415","2020-10-21","18:00:00",""
"7208408","8.895","0.0007","13.2908","0.0011","13.3864","0.001","83.147","0.006","71.607","0.006","73.388","0.006","1438.3","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H28 N5 O15 Tb Zn -","- C21 H26 N5 O15 Tb Zn -","- C42 H52 N10 O30 Tb2 Zn2 -","2","1","","Pasatoiu, Traian D.; Madalan, Augustin M.; Zamfirescu, Marian; Tiseanu, Carmen; Andruh, Marius","One- and two-photon induced emission in heterobimetallic Zn(II)-Sm(III) and Zn(II)-Tb(III) complexes with a side-off compartmental ligand.","Physical chemistry chemical physics : PCCP","2012","14","32","11448","11456","10.1039/c2cp41026e","","","0.71073","MoKα","","0.0585","0.0379","","","0.0761","0.0819","","","","","","0.957","","","","has coordinates","180415","2020-10-21","18:00:00",""
"7208409","8.9096","0.0006","13.3969","0.0009","13.3013","0.0009","83.137","0.005","73.461","0.005","71.472","0.005","1442.35","0.18","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H28 Gd N5 O15 Zn -","- C21 H26 Gd N5 O15 Zn -","- C42 H52 Gd2 N10 O30 Zn2 -","2","1","","Pasatoiu, Traian D.; Madalan, Augustin M.; Zamfirescu, Marian; Tiseanu, Carmen; Andruh, Marius","One- and two-photon induced emission in heterobimetallic Zn(II)-Sm(III) and Zn(II)-Tb(III) complexes with a side-off compartmental ligand.","Physical chemistry chemical physics : PCCP","2012","14","32","11448","11456","10.1039/c2cp41026e","","","0.71073","MoKα","","0.0477","0.0377","","","0.0883","0.0923","","","","","","1.038","","","","has coordinates","180415","2020-10-21","18:00:00",""
"7208589","8.61998","0.00016","9.10428","0.00016","9.1904","0.00017","91.9088","0.0007","116.676","0.0007","114.049","0.0007","567.491","0.019","114","1","114","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0232","0.0226","","","0.0603","0.0607","","","","","","1.072","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208590","8.62043","0.00016","9.1067","0.00016","9.19145","0.00017","91.9171","0.0007","116.674","0.0007","114.029","0.0007","567.849","0.019","120","1","120","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0232","0.0226","","","0.0614","0.0618","","","","","","1.091","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208591","8.62156","0.00016","9.11162","0.00016","9.19374","0.00017","91.9362","0.0007","116.669","0.0007","113.98","0.0007","568.635","0.019","130","1","130","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0235","0.0227","","","0.0624","0.0631","","","","","","1.076","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208592","8.62366","0.00016","9.11968","0.00017","9.19716","0.00017","91.9817","0.0007","116.649","0.0007","113.906","0.0007","569.92","0.02","145","1","145","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0238","0.0226","","","0.0617","0.0627","","","","","","1.075","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208593","8.62499","0.00016","9.12773","0.00017","9.20087","0.00017","92.0011","0.0007","116.639","0.0007","113.862","0.0007","571.01","0.02","160","1","160","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.024","0.023","","","0.0623","0.0632","","","","","","1.056","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208594","8.62739","0.00016","9.13846","0.00017","9.20609","0.00017","92.0264","0.0007","116.621","0.0007","113.829","0.0007","572.4","0.02","180","1","180","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0246","0.0234","","","0.0631","0.0642","","","","","","1.046","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208595","8.6293","0.00016","9.15077","0.00017","9.21274","0.00017","92.0613","0.0007","116.601","0.0007","113.799","0.0007","573.91","0.02","200","1","200","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0254","0.0241","","","0.0651","0.0659","","","","","","1.056","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208596","8.66982","0.00018","9.21282","0.00019","9.26605","0.00019","92.6113","0.0007","116.65","0.0007","113.456","0.0007","583.72","0.02","338","1","338","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0393","0.0364","","","0.0933","0.0984","","","","","","1.123","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208824","9.993","0.0006","9.7316","0.0004","25.6891","0.0012","90","","93.021","0.004","90","","2494.7","0.2","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C37 H22 O -","- C37 H22 O -","- C148 H88 O4 -","4","1","","Dong, Shou-Cheng; Gao, Chun-Hong; Zhang, Zhao-Hu; Jiang, Zuo-Quan; Lee, Shuit-Tong; Liao, Liang-Sheng","New dibenzofuran/spirobifluorene hybrids as thermally stable host materials for efficient phosphorescent organic light-emitting diodes with low efficiency roll-off.","Physical chemistry chemical physics : PCCP","2012","14","41","14224","14228","10.1039/c2cp41535f","","","0.7107","MoKα","","0.1219","0.0624","","","0.152","0.1922","","","","","","0.939","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208825","14.992","0.002","6.4333","0.0007","13.61","0.002","90","","107.306","0.012","90","","1253.2","0.3","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C32 H72 N16 O24 -","4","1","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","","0.71075","MoKα","","0.0566","0.0443","","","0.1111","0.118","","","","","","1.077","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208826","7.74","0.005","6.44","0.005","13.54","0.005","90","","110.88","0.01","90","","630.6","0.7","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) & oxalic acid","bis(N,N-Dimethylurea) ethanedioc acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.131","0.0706","","","0.1146","0.1224","","","","","","1.532","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208827","7.77","0.005","6.44","0.005","13.6","0.005","90","","111.14","0.01","90","","634.7","0.7","175","","175","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1244","0.0684","","","0.1162","0.1231","","","","","","1.681","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208828","7.7944","0.0003","6.4482","0.0002","13.655","0.0006","90","","111.407","0.002","90","","638.95","0.04","200","","200","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","","0.71073","MoKα","","0.0577","0.0511","","","0.1498","0.1566","","","","","","1.124","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208829","7.79","0.005","6.45","0.005","13.66","0.005","90","","111.41","0.01","90","","639","0.7","200","","200","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1303","0.0672","","","0.1145","0.1234","","","","","","1.668","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208830","7.82","0.005","6.45","0.005","13.71","0.005","90","","111.66","0.01","90","","642.7","0.7","225","","225","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1302","0.0649","","","0.1147","0.1248","","","","","","1.695","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208831","7.84","0.005","6.46","0.005","13.77","0.005","90","","111.94","0.01","90","","646.9","0.7","250","","250","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1024","0.0584","","","0.1036","0.1127","","","","","","1.719","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208832","7.87","0.005","6.47","0.005","13.83","0.005","90","","112.2","0.01","90","","652","0.7","275","","275","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1107","0.0578","","","0.0974","0.1071","","","","","","1.573","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208833","7.8936","0.0004","6.4695","0.0003","13.8871","0.0007","90","","112.474","0.003","90","","655.32","0.06","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C4 H9 N2 O3 -","- C4 H9 N2 O3 -","- C16 H36 N8 O12 -","4","1","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","","0.71073","MoKα","","0.0684","0.0521","","","0.1663","0.1795","","","","","","1.118","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208834","7.89","0.005","6.47","0.005","13.89","0.005","90","","112.47","0.01","90","","655.2","0.7","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.0962","0.0567","","","0.0969","0.1044","","","","","","1.591","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208835","8.6319","0.0008","10.0114","0.0009","22.265","0.002","90","","96.953","0.002","90","","1909.9","0.3","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H13 N O4 S6 -","- C15 H13 N O4 S6 -","- C60 H52 N4 O16 S24 -","4","1","","Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases.","Physical chemistry chemical physics : PCCP","2012","14","47","16229","16235","10.1039/c2cp42836a","","","0.71075","MoKα","","0.0495","0.0421","","","0.0973","0.1026","","","","","","1.045","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7208836","17.14","0.003","7.7891","0.0012","17.338","0.003","90","","102.363","0.004","90","","2261","0.7","223","2","223","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C20 H16 N2 O4 S6 -","- C20 H16 N2 O4 S6 -","- C80 H64 N8 O16 S24 -","4","1","","Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases.","Physical chemistry chemical physics : PCCP","2012","14","47","16229","16235","10.1039/c2cp42836a","","","0.71075","MoKα","","0.0997","0.0748","","","0.1313","0.1436","","","","","","1.066","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7208837","10.6334","0.0007","13.2801","0.0009","13.5988","0.0008","77.855","0.008","78.677","0.008","79.177","0.007","1819.2","0.2","223","2","223","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H24 N2 O8 S12 -","- C30 H24 N2 O8 S12 -","- C60 H48 N4 O16 S24 -","2","1","","Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases.","Physical chemistry chemical physics : PCCP","2012","14","47","16229","16235","10.1039/c2cp42836a","","","0.71075","MoKα","","0.128","0.0879","","","0.2062","0.236","","","","","","1.121","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208838","9.9045","0.0007","11.5287","0.0008","9.9746","0.0007","90","","112.701","0.004","90","","1050.73","0.13","260","","260","","","","","","","","Wesley Henderson, USNA","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N2 O3 -","- C2 H8 N2 O3 -","- C16 H64 N16 O24 -","8","2","","Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon","Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","46","16041","16046","10.1039/c2cp43079g","","","0.71073","MoKα","","0.0764","0.0444","","0.1215","0.1044","0.1215","","","","","","0.9793","","","","has coordinates","287933","2023-12-01","14:27:53",""
"7208839","9.8294","0.0003","11.4347","0.0004","9.8981","0.0003","90","","113.007","0.002","90","","1024.02","0.06","150","","150","","","","","","","","Wesley Henderson, USNA","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N2 O3 -","- C2 H8 N2 O3 -","- C16 H64 N16 O24 -","8","2","","Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon","Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","46","16041","16046","10.1039/c2cp43079g","","","0.71073","MoKα","","0.0443","0.034","","0.091","0.0851","0.091","","","","","","1.0144","","","","has coordinates","287933","2023-12-01","14:27:53",""
"7208840","9.7872","0.0003","11.4041","0.0004","9.8847","0.0003","90","","113.11","0.002","90","","1014.74","0.06","100","","100","","","","","","","","Wesley Henderson, USNA","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N2 O3 -","- C2 H8 N2 O3 -","- C16 H64 N16 O24 -","8","2","","Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon","Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","46","16041","16046","10.1039/c2cp43079g","","","0.71073","MoKα","","0.0528","0.0355","","0.0938","0.0838","0.0938","","","","","","0.9832","","","","has coordinates","287933","2023-12-01","14:27:53",""
"7209199","14.0557","0.0003","11.4779","0.0003","19.3737","0.0013","90","","98.905","0.007","90","","3087.9","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Adamantyl mesityl BODIPY","4,4-Difluoro-3,5-di-(adamantyl)-8-mesityl-4-bora-3a,4a-diaza-s-indacene","","- C38 H45 B F2 N2 -","- C38 H45 B F2 N2 -","- C152 H180 B4 F8 N8 -","4","1","","Liao, Yuanyuan; Génot, Valérie; Méallet-Renault, Rachel; Vu, Thanh T.; Audibert, Jean-Frédéric; Lemaistre, Jean-Pierre; Clavier, Gilles; Retailleau, Pascal; Pansu, Robert B.","Spectroscopy of BODIPY in solid phase: crystal and nanoparticles.","Physical chemistry chemical physics : PCCP","2013","15","9","3186","3195","10.1039/c2cp43289g","","","1.54187","CuKα","","0.0616","0.0491","","","0.1383","0.1488","","","","","","1.152","","","","has coordinates","180422","2020-10-21","18:00:00",""
"7209839","12.6185","0.0016","6.6178","0.0008","15.435","0.0019","90","","111.15","0.007","90","","1202.1","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","FvFe","vollhardt10","","- C14 H8 Fe2 O4 -","- C14 H8 Fe2 O4 -","- C56 H32 Fe8 O16 -","4","1","","Hou, Zongrui; Nguyen, Son C; Lomont, Justin P; Harris, Charles B; Vinokurov, Nikolai; Vollhardt, K Peter C","Switching from Ru to Fe: picosecond IR spectroscopic investigation of the potential of the (fulvalene)tetracarbonyldiiron frame for molecular solar-thermal storage.","Physical chemistry chemical physics : PCCP","2013","15","20","7466","7469","10.1039/c3cp51292d","","","0.71073","MoKα","","0.0875","0.0405","","","0.0648","0.0765","","","","","","1.026","","","","has coordinates","204147","2020-10-21","18:00:00",""
"7210448","11.116","0","5.81","0","46.919","0.001","90","","90","","90","","3030.21","0.06","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C13 H8 N2 Na O6 S -","- C13 H8 N2 Na O6 S -","- C104 H64 N16 Na8 O48 S8 -","8","1","","Conterosito, Eleonora; Croce, Gianluca; Palin, Luca; Pagano, Cinzia; Perioli, Luana; Viterbo, Davide; Boccaleri, Enrico; Paul, Geo; Milanesio, Marco","Structural characterization and thermal and chemical stability of bioactive molecule-hydrotalcite (LDH) nanocomposites.","Physical chemistry chemical physics : PCCP","2013","15","32","13418","13433","10.1039/c3cp51235e","","","0.71073","MoKα","","0.2403","0.1192","","","0.2176","0.2497","","","","","","1.066","","","","has coordinates","180435","2020-10-21","18:00:00",""
"7210449","15.4283","0.001","9.8446","0.0003","12.3063","0.0007","90","","109.738","0.007","90","","1759.33","0.18","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C15 H20 N3 Na O3 S -","- C15 H20 N3 Na O3 S -","- C60 H80 N12 Na4 O12 S4 -","4","1","","Conterosito, Eleonora; Croce, Gianluca; Palin, Luca; Pagano, Cinzia; Perioli, Luana; Viterbo, Davide; Boccaleri, Enrico; Paul, Geo; Milanesio, Marco","Structural characterization and thermal and chemical stability of bioactive molecule-hydrotalcite (LDH) nanocomposites.","Physical chemistry chemical physics : PCCP","2013","15","32","13418","13433","10.1039/c3cp51235e","","","0.71073","MoKα","","0.0859","0.0564","","","0.1545","0.1828","","","","","","1.033","","","","has coordinates","180435","2020-10-21","18:00:00",""
"7210620","13.4896","0.0014","13.4896","0.0014","6.7343","0.0018","90","","90","","90","","1225.4","0.4","298","","298","","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C28 H16 F6 P S4 -","- C28 H16 F6 P S4 -","- C56 H32 F12 P2 S8 -","2","0.25","","Kadoya, Tomofumi; Ashizawa, Minoru; Higashino, Toshiki; Kawamoto, Tadashi; Kumeta, Shohei; Matsumoto, Hidetoshi; Mori, Takehiko","A highly conducting organic metal derived from an organic-transistor material: benzothienobenzothiophene.","Physical chemistry chemical physics : PCCP","2013","15","41","17818","17822","10.1039/c3cp52881b","","","0.71069","MoKα","","","0.0392","","","","0.1368","","","","","","0.854","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210621","13.407","0.005","13.407","0.005","6.638","0.006","90","","90","","90","","1193.2","1.2","298","","298","","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C28 H16 F6 P S4 -","- C28 H16 F6 P S4 -","- C56 H32 F12 P2 S8 -","2","0.25","","Kadoya, Tomofumi; Ashizawa, Minoru; Higashino, Toshiki; Kawamoto, Tadashi; Kumeta, Shohei; Matsumoto, Hidetoshi; Mori, Takehiko","A highly conducting organic metal derived from an organic-transistor material: benzothienobenzothiophene.","Physical chemistry chemical physics : PCCP","2013","15","41","17818","17822","10.1039/c3cp52881b","","","0.71069","MoKα","","","0.0438","","","","0.1291","","","","","","0.951","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210622","10.118","0.003","13.083","0.003","16.308","0.005","79.427","0.011","89.959","0.013","69.619","0.009","1984.6","1","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C73 H10 N4 O S2 -","- C73 H10 N4 O S2 -","- C146 H20 N8 O2 S4 -","2","1","","Yang, Pingao; Chen, Shan; Liu, Yu; Xiao, Zuo; Ding, Liming","A pyridine-functionalized pyrazolinofullerene used as a buffer layer in polymer solar cells.","Physical chemistry chemical physics : PCCP","2013","15","40","17076","17078","10.1039/c3cp53426j","","","0.71073","MoKα","","0.1351","0.1241","","","0.315","0.3271","","","","","","1.099","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210663","9.931","0.0018","10.078","0.0019","19.577","0.004","99.024","0.002","93.008","0.003","103.845","0.002","1870.6","0.6","120","2","120","2","","","","","","","","4","P -1","-P 1","2","2-(4-Dimethylaminostylbyl)idene malonic acid dimethyl ester","2-(4-Dimethylaminostylbyl)idene malonic acid dimethyl ester","","- C22 H23 N O4 -","- C22 H23 N O4 -","- C88 H92 N4 O16 -","4","2","","Coluccini, Carmine; Sharma, Arvind K.; Caricato, Marco; Sironi, Angelo; Cariati, Elena; Righetto, Stefania; Tordin, Elisa; Botta, Chiara; Forni, Alessandra; Pasini, Dario","Switching of emissive and NLO properties in push-pull chromophores with crescent PPV-like structures.","Physical chemistry chemical physics : PCCP","2013","15","5","1666","1674","10.1039/c2cp43140h","","","0.71073","MoKα","","0.1438","0.0539","","","0.098","0.1275","","","","","","0.951","","","","has coordinates,has disorder","180437","2020-10-21","18:00:00",""
"7210664","10.8756","0.0005","16.1912","0.0007","20.1235","0.0008","90","","94.485","0.007","90","","3532.7","0.3","93","2","93","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C42 H37 N2 O6 -","- C42 H36 N2 O6 -","- C168 H144 N8 O24 -","4","1","","Kamino, Shinichiro; Muranaka, Atsuya; Murakami, Miho; Tatsumi, Asana; Nagaoka, Noriyuki; Shirasaki, Yoshinao; Watanabe, Keiko; Yoshida, Kengo; Horigome, Jun; Komeda, Seiji; Uchiyama, Masanobu; Enomoto, Shuichi","A red-emissive aminobenzopyrano-xanthene dye: elucidation of fluorescence emission mechanisms in solution and in the aggregate state.","Physical chemistry chemical physics : PCCP","2013","15","6","2131","2140","10.1039/c2cp43503a","","","1.54187","CuKα","","0.1113","0.0814","","","0.2629","0.3082","","","","","","1","","","","has coordinates,has disorder","180437","2020-10-21","18:00:00",""
"7210665","8.3587","0.0005","11.358","0.0006","16.6543","0.0009","71.237","0.001","81.473","0.001","86.107","0.001","1480.21","0.14","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate","","- C24 H22 Cu2 F6 N4 O10 S2 -","- C24 H22 Cu2 F6 N4 O10 S2 -","- C48 H44 Cu4 F12 N8 O20 S4 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0368","0.0325","","","0.0871","0.0894","","","","","","1.064","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210666","8.0321","0.0006","11.1208","0.0008","16.9976","0.0012","87.467","0.004","88.341","0.004","79.509","0.004","1491.11","0.19","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-formato-kappa2-O1,O2-bis(4,4'-dimethyl-2,2'-bipyridyl) dicopper(II) perchlorate","","- C25 H28 Cl2 Cu2 N4 O12 -","- C25 H28 Cl2 Cu2 N4 O12 -","- C50 H56 Cl4 Cu4 N8 O24 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0356","0.0283","","","0.0827","0.0953","","","","","","1.099","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210667","8.4364","0.0005","11.008","0.0007","17.0555","0.001","94.232","0.001","92.777","0.001","95.28","0.001","1570.45","0.16","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(2,2'-bipyridyl) dicopper(II) perchlorate","","- C26 H30 Cl2 Cu2 N4 O12 -","- C26 H30 Cl2 Cu2 N4 O12 -","- C52 H60 Cl4 Cu4 N8 O24 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0333","0.0301","","","0.0811","0.0832","","","","","","1.046","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210668","8.2136","0.0003","16.5961","0.0006","22.9861","0.0009","90","","95.828","0.001","90","","3117.1","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl) dicopper(II) perchlorate","","- C26 H30 Cl2 Cu2 N4 O12 -","- C26 H30 Cl2 Cu2 N4 O12 -","- C104 H120 Cl8 Cu8 N16 O48 -","4","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0325","0.0292","","","0.0785","0.0806","","","","","","1.049","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7210669","8.66","0.001","12.712","0.002","16.826","0.002","71.42","0.01","89.94","0.01","75.56","0.01","1694.1","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-trimethylacetato-kappa2-O1,O2- bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) percholrate","","- C29 H35 Cl2 Cu2 N4 O12 -","- C29 H35 Cl2 Cu2 N4 O12 -","- C58 H70 Cl4 Cu4 N8 O24 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.09","0.0778","","","0.1758","0.1835","","","","","","1.267","","","","has coordinates,has disorder","180437","2020-10-21","18:00:00",""
"7210670","9.1312","0.0006","17.4262","0.0011","22.0653","0.0014","90","","90.562","0.003","90","","3510.9","0.4","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl) dicopper(II) trifluoromethanesulfonate","","- C28 H30 Cu2 F6 N4 O10 S2 -","- C28 H30 Cu2 F6 N4 O10 S2 -","- C112 H120 Cu8 F24 N16 O40 S8 -","4","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.081","0.0652","","","0.1436","0.1534","","","","","","1.147","","","","has coordinates,has disorder","180437","2020-10-21","18:00:00",""
"7210671","9.1519","0.0006","12.255","0.0008","16.5318","0.001","104.155","0.002","92.966","0.002","97.551","0.002","1775.5","0.2","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","mu-aqua-mu-hydroxo-mu-propionato-kappa2-O1,O2- bis(5,5'-dimethyl-2,2'-bipyridyl)dicopper(II) trifluoromethanesulfonate","","- C29 H32 Cu2 F6 N4 O10 S2 -","- C29 H32 Cu2 F6 N4 O10 S2 -","- C58 H64 Cu4 F12 N8 O20 S4 -","2","1","","Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc","Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals.","Physical chemistry chemical physics : PCCP","2013","15","6","1966","1975","10.1039/c2cp43839a","","","0.71073","MoKα","","0.0476","0.0424","","","0.1197","0.1265","","","","","","1.057","","","","has coordinates","180437","2020-10-21","18:00:00",""
"7211270","8.9539","0.0002","37.2276","0.0006","9.1021","0.0002","90","","90.1219","0.0016","90","","3034.02","0.11","115","2","115","2","","","","","","","","6","P 1 21 1","P 2yb","4","1-butyl-3-methylimidazolium tetrakis(hexafluoroisopropoxy)borate","[C4MIM][B(hfip)4]","","- C20 H19 B F24 N2 O4 -","- C20 H19 B F24 N2 O4 -","- C80 H76 B4 F96 N8 O16 -","4","2","","Beichel, Witali; Yu, Yang; Dlubek, Günter; Krause-Rehberg, Reinhard; Pionteck, Jürgen; Pfefferkorn, Dirk; Bulut, Safak; Bejan, Dana; Friedrich, Christian; Krossing, Ingo","Free volume in ionic liquids: a connection of experimentally accessible observables from PALS and PVT experiments with the molecular structure from XRD data.","Physical chemistry chemical physics : PCCP","2013","15","22","8821","8830","10.1039/c3cp43306d","","x-ray","0.71073","MoKα","K-L~3~","0.0671","0.0468","","","0.1146","0.1294","","","","","","1.142","","","","has coordinates","192220","2020-10-21","18:00:00",""
"7211271","16.0167","0.0007","16.0167","0.0007","17.0905","0.0015","90","","90","","90","","4384.3","0.5","120","2","120","2","","","","","","","","5","I 4/m m m","-I 4 2","139","","","","- C22 H36 Br I12 N -","- C22 H36 Br I12 N -","- C88 H144 Br4 I48 N4 -","4","0.125","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0557","0.0513","","","0.1363","0.1406","","","","","","1.126","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211272","15.9134","0.0008","15.9134","0.0008","17.0463","0.0018","90","","90","","90","","4316.7","0.5","110","2","110","2","","","","","","","","5","I 4/m m m","-I 4 2","139","","","","- C22 H36 Cl I12 N -","- C22 H36 Cl I12 N -","- C88 H144 Cl4 I48 N4 -","4","0.125","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0571","0.0517","","","0.1305","0.1342","","","","","","1.137","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211273","9.003","0.003","9.062","0.003","19.036","0.007","81.642","0.006","80.716","0.006","64.652","0.006","1380.1","0.8","110","2","110","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H36 I5 N -","- C18 H36 I5 N -","- C36 H72 I10 N2 -","2","1","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0911","0.0778","","","0.2239","0.2441","","","","","","1.018","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211274","14.979","0.003","4.3028","0.0008","12.748","0.002","90","","108.508","0.003","90","","779.1","0.2","110","2","110","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C2 I4 -","- C2 I4 -","- C8 I16 -","4","1","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0413","0.0397","","","0.0886","0.0893","","","","","","1.251","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211275","13.4297","0.0011","14.0614","0.0012","15.1348","0.0013","98.12","0.001","101.36","0.001","106.241","0.001","2631.1","0.4","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H36 Br I4 N -","- C18 H36 Br I4 N -","- C72 H144 Br4 I16 N4 -","4","2","","Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun","The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.","Physical chemistry chemical physics : PCCP","2013","15","12","4320","4328","10.1039/c3cp43865a","","","0.71073","MoKα","","0.0435","0.0337","","","0.0699","0.0742","","","","","","1.029","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211276","16.8008","0.0005","17.0945","0.0005","28.2942","0.001","83.338","0.002","84.698","0.002","62.656","0.002","7162.4","0.4","113","2","113","2","","","","","","","Synthesized by the authors. See text","7","P -1","-P 1","2","","","","- C148 H128 Au8 Cl8 N2 O6 P8 -","- C148 H128 Au8 Cl8 N2 O6 P8 -","- C296 H256 Au16 Cl16 N4 O12 P16 -","2","1","","Anderson, David P.; Alvino, Jason F.; Gentleman, Alexander; Qahtani, Hassan Al; Thomsen, Lars; Polson, Matthew I. J.; Metha, Gregory F.; Golovko, Vladimir B.; Andersson, Gunther G.","Chemically-synthesised, atomically-precise gold clusters deposited and activated on titania.","Physical chemistry chemical physics : PCCP","2013","15","11","3917","3929","10.1039/c3cp44005b","","","0.71073","MoKα","","0.1241","0.0634","","","0.1305","0.1446","","","","","","0.946","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7211277","22.5484","0.0008","18.1152","0.0006","34.6185","0.0012","90","","95.997","0.002","90","","14063.2","0.8","113","2","113","2","","","","","","","Synthesized by the authors. See text","5","P 1 21/c 1","-P 2ybc","14","","","","- C289 H242 Au22 Cl8 P16 -","- C289 H242 Au22 Cl8 P16 -","- C578 H484 Au44 Cl16 P32 -","2","0.5","","Anderson, David P.; Alvino, Jason F.; Gentleman, Alexander; Qahtani, Hassan Al; Thomsen, Lars; Polson, Matthew I. J.; Metha, Gregory F.; Golovko, Vladimir B.; Andersson, Gunther G.","Chemically-synthesised, atomically-precise gold clusters deposited and activated on titania.","Physical chemistry chemical physics : PCCP","2013","15","11","3917","3929","10.1039/c3cp44005b","","","0.71073","MoKα","","0.1329","0.057","","","0.1319","0.1614","","","","","","1.024","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211278","19.838","0.008","8.085","0.003","17.795","0.007","90","","120.77","0.007","90","","2452.4","1.7","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H30 N3 Ni S4 -","- C22 H30 N3 Ni S4 -","- C88 H120 N12 Ni4 S16 -","4","0.5","","Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.","Physical chemistry chemical physics : PCCP","2013","15","11","4016","4023","10.1039/c3cp44054k","","","0.7107","MoKα","","0.0809","0.059","","","0.1269","0.1385","","","","","","1.08","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211279","7.696","0.002","9.276","0.003","14.063","0.005","83.413","0.014","83.083","0.014","70.712","0.011","937.7","0.5","223","2","223","2","","","","","","","","7","P -1","-P 1","2","","","","- C14 H14 Cl N2 Ni O5 S4 -","- C14 H12 Cl N2 Ni O5 S4 -","- C28 H24 Cl2 N4 Ni2 O10 S8 -","2","1","","Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.","Physical chemistry chemical physics : PCCP","2013","15","11","4016","4023","10.1039/c3cp44054k","","","0.71075","MoKα","","0.081","0.0593","","","0.104","0.1125","","","","","","1.099","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211280","9.049","0.004","11.691","0.006","14.982","0.007","90","","96.088","0.009","90","","1576","1.3","223","2","223","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C27 H33 N4 Ni O5 S5 -","- C27 H33 N4 Ni O5 S5 -","- C54 H66 N8 Ni2 O10 S10 -","2","1","","Li, Xin-Yu; Sun, Yong-Gang; Huo, Peng; Shao, Ming-Yan; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","Metal centered oxidation or ligand centered oxidation of metal dithiolene? Spectral, electrochemical and structural studies on a nickel-4-pyridine-1,2-dithiolate system.","Physical chemistry chemical physics : PCCP","2013","15","11","4016","4023","10.1039/c3cp44054k","","","0.71075","MoKα","","0.0933","0.0662","","","0.1017","0.1129","","","","","","1.068","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211281","12.897","0.001","17.499","0.002","17.785","0.002","85.433","0.008","69.071","0.009","70.433","0.009","3528.8","0.7","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","","","- C96 H72 N4 Na2 O12 -","- C96 H72 N4 Na2 O12 -","- C192 H144 N8 Na4 O24 -","2","1","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.7107","MoKα","","0.1299","0.0803","","","0.2091","0.2434","","","","","","1.08","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211282","26.826","0.003","16.3245","0.0014","24.427","0.002","90","","93.108","0.007","90","","10681.4","1.7","175","2","175","2","","","","","","","","6","C 1 c 1","C -2yc","9","","","","- C141 H77 Cl2 N5 Na2 O12 -","- C141 H77 Cl2 N5 Na2 O12 -","- C564 H308 Cl8 N20 Na8 O48 -","4","1","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.7107","MoKα","","0.1424","0.0707","","","0.1981","0.2401","","","","","","0.984","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211283","11.9324","0.0004","23.1418","0.0008","17.7613","0.0006","90","","99.424","0.003","90","","4838.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C144 H68 Cl4 N2 P4 -","- C143.988 H67.99 Cl4 N2 P4 -","- C287.976 H135.98 Cl8 N4 P8 -","2","0.5","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.71073","MoKα","","0.0602","0.0489","","","0.1135","0.1192","","","","","","1.049","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"7211284","29.656","0.003","13.5007","0.0009","14.8007","0.0015","90","","113.549","0.012","90","","5432.3","1","90","2","90","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C86 H42 Cl4 N4 -","- C86 H42 Cl4 N4 -","- C344 H168 Cl16 N16 -","4","0.5","","Konarev, Dmitri V.; Kuzmin, Alexey V.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Khasanov, Salavat S.; Saito, Gunzi; Lyubovskaya, Rimma N.","Experimental observation of C60 LUMO splitting in the C60(2-) dianions due to the Jahn-Teller effect. Comparison with the C60(˙-) radical anions.","Physical chemistry chemical physics : PCCP","2013","15","23","9136","9144","10.1039/c3cp44359k","","","0.71073","MoKα","","0.0763","0.0588","","","0.1564","0.1656","","","","","","1.053","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211285","12.8751","0.0008","15.0096","0.001","15.4142","0.001","113.342","0.006","107.797","0.006","99.46","0.005","2461.4","0.4","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C51 H44 B Cl6 F2 N5 S -","- C51 H44 B Cl6 F2 N5 S -","- C102 H88 B2 Cl12 F4 N10 S2 -","2","1","","Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Harrington, Ross W.","Tuning the Förster overlap integral: energy transfer over 20 Ångstroms from a pyrene-based donor to borondipyrromethene (Bodipy).","Physical chemistry chemical physics : PCCP","2013","15","24","9854","9861","10.1039/c3cp50173f","","","1.54178","CuKα","","0.1285","0.0931","","","0.2659","0.2952","","","","","","1.066","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211286","5.7787","0.0002","17.0131","0.0007","7.9775","0.0002","90","","90.043","0.002","90","","784.3","0.05","150","2","150","2","","","","","","","synthesis as described","5","P 1 21 1","P 2yb","4","","","","- C4 H9 O3 Re S -","- C4 H9 O3 Re S -","- C16 H36 O12 Re4 S4 -","4","2","","Saleh, Nidal; Zrig, Samia; Roisnel, Thierry; Guy, Laure; Bast, Radovan; Saue, Trond; Darquié, Benoît; Crassous, Jeanne","A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations.","Physical chemistry chemical physics : PCCP","2013","15","26","10952","10959","10.1039/c3cp50199j","","x-ray","0.71073","MoKα","","0.0504","0.0355","","","0.084","0.0944","","","","","","1.025","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211287","16.95","0.003","9.6195","0.0015","20.795","0.003","90","","93.618","0.005","90","","3383.9","0.9","","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C39 H24 Bi N3 S6 -","- C39 H24 Bi N3 S6 -","- C156 H96 Bi4 N12 S24 -","4","1","","Liu, Gao-Yan; Xu, Ling-Yun; Zhou, Feng; Zhang, Yong; Li, Hua; Xu, Qing Feng; Lu, Jian Mei","Dynamic random access memory devices based on bismuth sulfide nanoplates prepared from a single source precursor.","Physical chemistry chemical physics : PCCP","2013","15","27","11554","11558","10.1039/c3cp50700a","","","","","","0.124","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7211288","4.7127","0.0018","5.203","0.002","3.2439","0.0013","90","","90","","90","","79.54","0.05","293","","293","","","","","","","","","4","P n n 2","P 2 -2n","34","","","","- F1.159 H0.841 Mn O0.841 -","- F1.16 H0.84 Mn O0.84 -","- F2.32 H1.68 Mn2 O1.68 -","2","0.5","","Ben Yahia, Hamdi; Shikano, Masahiro; Kobayashi, Hironori; Avdeev, Maxim; Liu, Samuel; Ling, Chris D.","Synthesis and characterization of the crystal structure and magnetic properties of the hydroxyfluoride MnF(2-x)(OH)x (x ~ 0.8).","Physical chemistry chemical physics : PCCP","2013","15","31","13061","13069","10.1039/c3cp50740h","","","0.71073","MoKα","","0.0385","0.0385","","","0.0812","0.0812","","","","1.15","1.15","1.15","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7211289","9.692","0.002","19.705","0.005","21.494","0.005","90","","100.178","0.003","90","","4040.3","1.6","120","2","120.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C25 H24 N2 -","- C25 H24 N2 -","- C200 H192 N16 -","8","2","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","","0.6889","synchrotron","","0.0971","0.0559","","","0.1293","0.1471","","","","","","1.001","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211290","36.809","0.006","12.205","0.002","8.9185","0.0015","90","","95.551","0.002","90","","3987.9","1.1","120","","393","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C25 H24 N2 -","- C25 H24 N2 -","- C200 H192 N16 -","8","2","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","","0.6889","synchrotron","","0.0925","0.0834","","","0.2142","0.2205","","","","","","1.035","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211291","12.6166","0.0002","12.1515","0.0002","26.519","0.0004","90","","98.306","0.0004","90","","4023","0.11","99.98","","99.98","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C50 H46 N4 -","- C50 H46 N4 -","- C200 H184 N16 -","4","1","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.038","0.0353","","","0.0882","0.0903","","","","","","1.031","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211292","8.8877","0.0001","23.4338","0.0004","10.4997","0.0002","90","","114.417","0.0003","90","","1991.21","0.06","100.01","","100.01","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C100 H92 N8 O4 -","2","0.5","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0363","0.035","","","0.0897","0.0907","","","","","","1.03","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211293","18.7885","0.0005","10.0808","0.0003","21.5264","0.0005","90","","102.418","0.001","90","","3981.78","0.18","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C200 H184 N16 O8 -","4","0.5","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0382","0.0367","","","0.0963","0.0976","","","","","","1.017","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211294","16.1305","0.001","15.4759","0.0006","16.6219","0.0006","90","","94.267","0.001","90","","4137.9","0.3","160","","160","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C200 H184 N16 O8 -","4","0.5","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.052","0.0498","","","0.1357","0.1379","","","","","","1.022","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211295","16.0313","0.0004","30.9627","0.0009","16.5171","0.0005","90","","93.792","0.001","90","","8180.7","0.4","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C50 H46 N4 O2 -","- C50 H46 N4 O2 -","- C400 H368 N32 O16 -","8","2","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0637","0.0577","","","0.1604","0.1659","","","","","","1.076","","","","has coordinates,has disorder","180443","2020-10-21","18:00:00",""
"7211296","12.1735","0.0002","12.2821","0.0003","15.1686","0.0003","111.605","0.0004","101.149","0.0004","98.891","0.0005","2004.46","0.07","100","","373.15","","","","","","","","","3","P -1","-P 1","2","","","","- C50 H46 N4 -","- C50 H46 N4 -","- C100 H92 N8 -","2","1","","Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew","The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.","Physical chemistry chemical physics : PCCP","2013","15","20","7848","7853","10.1039/c3cp50757b","","x-ray","1.54188","CuKα","K-L~3~","0.0381","0.0373","","","0.0937","0.0943","","","","","","1.036","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211297","7.4931","0.0015","10.855","0.002","15.27","0.003","86.57","0.03","88.5","0.03","79.38","0.03","1218.4","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C27 H15 Cl3 N4 O2 S -","- C27 H15 Cl3 N4 O2 S -","- C54 H30 Cl6 N8 O4 S2 -","2","1","","Chen, Songhua; Qin, Zhihong; Liu, Taifeng; Wu, Xingzhi; Li, Yongjun; Liu, Huibiao; Song, Yinglin; Li, Yuliang","Aggregation-induced emission on benzothiadiazole dyads with large third-order optical nonlinearity.","Physical chemistry chemical physics : PCCP","2013","15","30","12660","12666","10.1039/c3cp51273h","","","0.71073","MoKα","","0.1374","0.0933","","","0.1526","0.1706","","","","","","1.135","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211298","13.8385","0.0008","13.8385","","7.8284","0.0008","90","","90","","120","","1298.32","0.15","298","","298","","","","","","","","","4","P -3 1 c","-P 3 2c","163","","","","- B2 H19.69 Mg N5.85 -","- B2 H19.6906 Mg N5.8453 -","- B12 H118.144 Mg6 N35.0718 -","6","0.5","","He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping","Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.","Physical chemistry chemical physics : PCCP","2013","15","25","10487","10493","10.1039/c3cp51473k","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.07125","","1.65","","","","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211299","7.693","0.0007","11.9132","0.0012","6.8954","0.0011","90","","90","","90","","631.95","0.13","298","","298","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- B H6 Li N -","- B H6 Li N -","- B8 H48 Li8 N8 -","8","2","","He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping","Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.","Physical chemistry chemical physics : PCCP","2013","15","25","10487","10493","10.1039/c3cp51473k","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.10008","","1.71","","","","","","","has coordinates","180443","2020-10-21","18:00:00",""
"7211300","7.8984","0.0007","7.0663","0.0006","7.4985","0.0006","90","","93.339","0.004","90","","417.8","0.06","298","","298","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- B3 H16 Li3 N2 -","- B3 H16 Li3 N2 -","- B6 H32 Li6 N4 -","2","1","","He, Teng; Wu, Hui; Chen, Juner; Zhou, Wei; Wu, Guotao; Xiong, Zhitao; Zhang, Tao; Chen, Ping","Alkali and alkaline-earth metal borohydride hydrazinates: synthesis, structures and dehydrogenation.","Physical chemistry chemical physics : PCCP","2013","15","25","10487","10493","10.1039/c3cp51473k","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.11371","","1.15","","","","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211301","27.6303","0.001","4.10757","0.00017","19.1097","0.0006","90","","110.163","0.003","90","","2035.91","0.13","120","2","123","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C24 H18 N4 O3 -","- C24 H18 N4 O3 -","- C96 H72 N16 O12 -","4","1","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","1.54184","CuKα","","0.0441","0.0434","","","0.1129","0.1143","","","","","","1.081","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211302","4.3137","0.0002","9.9807","0.0004","25.5817","0.0008","90","","94.618","0.003","90","","1097.81","0.08","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C26 H22 N4 O2 -","- C26 H22 N4 O2 -","- C52 H44 N8 O4 -","2","0.5","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","0.71073","MoKα","","0.04","0.0366","","","0.0916","0.0942","","","","","","1.039","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211303","27.4458","0.0009","4.3843","0.0001","19.1157","0.0007","90","","110.267","0.003","90","","2157.8","0.12","273","2","273","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C25 H20 N4 O2 -","- C25 H20 N4 O2 -","- C100 H80 N16 O8 -","4","1","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","1.54178","","","0.0732","0.0542","","","0.1331","0.1472","","","","","","1.015","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211304","4.1838","0.0003","9.5677","0.0006","12.2486","0.0008","96.676","0.005","91.076","0.005","93.139","0.006","486.09","0.06","140","2","140","2","","","","","","","","4","P -1","-P 1","2","","","","- C12 H9 N2 O -","- C12 H9 N2 O -","- C24 H18 N4 O2 -","2","1","","Matos, Catiúcia R M O; Miranda, Fabio S.; Carneiro, José W de M; Pinheiro, Carlos B.; Ronconi, Célia M","The effect of the molecular structures of dicyanomethylene compounds on their supramolecular assembly, photophysical and electrochemical properties.","Physical chemistry chemical physics : PCCP","2013","15","31","13013","13023","10.1039/c3cp51957k","","","0.71073","MoKα","","0.0678","0.0464","","","0.1126","0.1303","","","","","","1.057","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211305","9.9974","0.0006","13.0768","0.0009","18.1443","0.0012","98.349","0.003","94.887","0.003","111.453","0.003","2159.6","0.3","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C35 H51 Ca N5 O19 S3 -","- C35 H51 Ca N5 O19 S3 -","- C70 H102 Ca2 N10 O38 S6 -","2","1","","Spies, Christian; Finkler, Björn; Acar, Nursel; Jung, Gregor","Solvatochromism of pyranine-derived photoacids.","Physical chemistry chemical physics : PCCP","2013","15","45","19893","19905","10.1039/c3cp53082e","","","0.71073","MoKα","","0.0896","0.0582","","","0.1437","0.1609","","","","","","1.088","","","","has coordinates,has disorder","180444","2020-10-21","18:00:00",""
"7211306","6.2877","0.0002","7.7823","0.0004","12.5635","0.0005","88.036","0.004","89.839","0.003","76.687","0.004","597.89","0.04","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","bis(N-methylimidazole)silver nitrate","","- C8 H12 Ag N5 O3 -","- C8 H12 Ag N5 O3 -","- C16 H24 Ag2 N10 O6 -","2","1","","Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","Room-temperature silver-containing liquid metal salts with nitrate anions.","Physical chemistry chemical physics : PCCP","2013","15","43","18934","18943","10.1039/c3cp53263a","","","0.71073","MoKα","","0.0289","0.0247","","","0.0638","0.0662","","","","","","1.044","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211307","16.434","0.0013","7.8736","0.0007","13.8845","0.0013","90","","106.748","0.009","90","","1720.4","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","bis(N-butylimidazole)silver nitrate","bis(N-butylimidazole)silver nitrate","","- C14 H24 Ag N5 O3 -","- C14 H24 Ag N5 O3 -","- C56 H96 Ag4 N20 O12 -","4","1","","Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","Room-temperature silver-containing liquid metal salts with nitrate anions.","Physical chemistry chemical physics : PCCP","2013","15","43","18934","18943","10.1039/c3cp53263a","","","0.71073","MoKα","","0.0255","0.0218","","","0.0489","0.0511","","","","","","1.049","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211308","4.5579","0.0004","8.222","0.0005","23.099","0.002","89.274","0.007","87.415","0.007","78.188","0.006","846.44","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","bis(N-dodecylimidazole)silver nitrate dihydrate","bis(N-dodecylimidazole)silver nitrate dihydrate","","- C30 H60 Ag N5 O5 -","- C30 H56 Ag N5 O5 -","- C30 H56 Ag N5 O5 -","1","0.5","","Schaltin, Stijn; Brooks, Neil R.; Sniekers, Jeroen; Depuydt, Daphne; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","Room-temperature silver-containing liquid metal salts with nitrate anions.","Physical chemistry chemical physics : PCCP","2013","15","43","18934","18943","10.1039/c3cp53263a","","","0.71073","MoKα","","0.0715","0.0526","","","0.084","0.0937","","","","","","1.021","","","","has coordinates,has disorder","180444","2020-10-21","18:00:00",""
"7211309","29.305","0.001","35.039","0.002","7.0828","0.0002","90","","90","","90","","7272.7","0.5","180","2","180","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C20 H19 Cl2 N3 O -","- C20 H19 Cl2 N3 O -","- C320 H304 Cl32 N48 O16 -","16","1","","Yan, Dongpeng; Fan, Guoling; Guan, Yan; Meng, Qingyun; Li, Congju; Wang, Jiaona","Tuning solid-state blue and red luminescence by the formation of solvate crystals.","Physical chemistry chemical physics : PCCP","2013","15","45","19845","19852","10.1039/c3cp53929f","","","0.71073","MoKα","","0.1318","0.1159","","","0.3237","0.3462","","","","","","1.568","","","","has coordinates,has disorder","180444","2020-10-21","18:00:00",""
"7211310","5.6826","0.0003","10.3721","0.0006","12.1384","0.0009","70.264","0.002","89.299","0.002","82.447","0.003","667.18","0.07","180","2","180","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H18 Cl6 N2 O2 -","- C26 H18 Cl6 N2 O2 -","- C26 H18 Cl6 N2 O2 -","1","0.5","","Yan, Dongpeng; Fan, Guoling; Guan, Yan; Meng, Qingyun; Li, Congju; Wang, Jiaona","Tuning solid-state blue and red luminescence by the formation of solvate crystals.","Physical chemistry chemical physics : PCCP","2013","15","45","19845","19852","10.1039/c3cp53929f","","","0.71073","MoKα","","0.0556","0.0433","","","0.1177","0.123","","","","","","1.059","","","","has coordinates","180444","2020-10-21","18:00:00",""
"7211490","14.5748","0.0014","7.2463","0.0007","24.444","0.002","90","","90","","90","","2581.6","0.4","15","","15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C14 H9 N2 P S2 -","- C14 H9 N2 P S2 -","- C112 H72 N16 P8 S16 -","8","1","","Hey, Jakob; Leusser, Dirk; Kratzert, Daniel; Fliegl, Heike; Dieterich, Johannes M.; Mata, Ricardo A.; Stalke, Dietmar","Heteroaromaticity approached by charge density investigations and electronic structure calculations.","Physical chemistry chemical physics : PCCP","2013","15","47","20600","20610","10.1039/c3cp53756k","","","0.71073","MoKα","","0.015","0.015","","","","0.029","","","","","","1.434","","","","has coordinates","180445","2020-10-21","18:00:00",""
"7211859","16.6339","0.0002","17.8896","0.0004","23.0113","0.0005","99.969","0.001","102.875","0.001","112.505","0.001","5907.8","0.2","183","2","183","2","","","","","","","","7","P -1","-P 1","2","","","","- C57.5 H64.25 F12 N9.25 O0.25 P2 Ru -","- C57.5 H64.25 F12 N9.25 O0.25 P2 Ru -","- C230 H257 F48 N37 O P8 Ru4 -","4","2","","Kuhnt, Christian; Karnahl, Michael; Tschierlei, Stefanie; Griebenow, Kristin; Schmitt, Michael; Schäfer, Bernhard; Krieck, Sven; Görls, Helmar; Rau, Sven; Dietzek, Benjamin; Popp, Jürgen","Substitution-controlled ultrafast excited-state processes in Ru-dppz-derivatives.","Physical chemistry chemical physics : PCCP","2010","12","6","1357","1368","10.1039/b915770k","","","0.71073","MoKα","","0.1382","0.077","","","0.1741","0.2103","","","","","","1.033","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7211896","5.9003","0.0005","9.5998","0.001","19.1346","0.0015","90","","90","","90","","1083.82","0.17","150","2","150","","","","","","","","synthesis as described","3","P 21 21 21","P 2ac 2ab","19","di(4-aminophenyl)methane","di(4-aminophenyl)methane","","- C13 H14 N2 -","- C13 H14 N2 -","- C52 H56 N8 -","4","1","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.","Physical chemistry chemical physics : PCCP","2010","12","15","3824","3833","10.1039/b916368a","","x-ray","0.71073","MoKα","","0.1137","0.0586","","","0.0975","0.1099","","","","","","1.055","","","","has coordinates","180449","2020-10-21","18:00:00",""
"7211897","6.0828","0.0009","4.5346","0.0009","24.586","0.005","90","","90.694","0.012","90","","678.1","0.2","150","2","150","2","","","","","","","synthesis as described","4","P 1 2/n 1","-P 2yac","13","","","","- C13 H16 Cl2 N2 -","- C13 H16 Cl2 N2 -","- C26 H32 Cl4 N4 -","2","0.5","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.","Physical chemistry chemical physics : PCCP","2010","12","15","3824","3833","10.1039/b916368a","","x-ray","0.71073","MoKα","","0.1247","0.0708","","","0.1199","0.1355","","","","","","1.085","","","","has coordinates","180449","2020-10-21","18:00:00",""
"7211898","25.6208","0.0005","5.7067","0.0002","13.7826","0.0005","90","","118.962","0.001","90","","1763.14","0.1","120","2","120","2","","","","","","","","5","C 1 2 1","C 2y","5","Compound X","","","- C39 H46 Cl2 N6 O -","- C39 H46 Cl2 N6 O -","- C78 H92 Cl4 N12 O2 -","2","0.5","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.","Physical chemistry chemical physics : PCCP","2010","12","15","3824","3833","10.1039/b916368a","","","0.71073","MoKα","","0.0415","0.037","","","0.0815","0.0831","","","","","","1.031","","","","has coordinates","180449","2020-10-21","18:00:00",""
"7212128","13.0165","0.0005","9.4458","0.0005","18.5173","0.0007","90","","90","","90","","2276.73","0.17","140","2","140","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C9 H17 I N2 -","- C9 H17 I N2 -","- C72 H136 I8 N16 -","8","1","","Cui, Yugang; Biondi, Ilaria; Chaubey, Manish; Yang, Xue; Fei, Zhaofu; Scopelliti, Rosario; Hartinger, Christian G.; Li, Yongdan; Chiappe, Cinzia; Dyson, Paul J.","Nitrile-functionalized pyrrolidinium ionic liquids as solvents for cross-coupling reactions involving in situ generated nanoparticle catalyst reservoirs.","Physical chemistry chemical physics : PCCP","2010","12","8","1834","1841","10.1039/b920025h","","","0.71073","MoKα","","0.0409","0.0302","","","0.0641","0.0719","","","","","","1.135","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212135","5.8827","0.0012","17.349","0.003","18.563","0.005","90","","103.9","0.03","90","","1839","0.7","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","2-(N,N-diethylanilin-4-yl)-4,6-bis(pyrazol-1-yl)-1,3,5- triazine","","","- C19 H20 N8 -","- C19 H20 N8 -","- C76 H80 N32 -","4","1","","Xue, Fumin; Ma, Yan; Fu, Limin; Hao, Rui; Shao, Guangsheng; Tang, Minxian; Zhang, Jianping; Wang, Yuan","A europium complex with enhanced long-wavelength sensitized luminescent properties.","Physical chemistry chemical physics : PCCP","2010","12","13","3195","3202","10.1039/b920448b","","","0.71073","MoKα","","0.1024","0.0891","","","0.1823","0.1885","","","","","","1.33","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212136","16.807","0.003","16.647","0.003","7.6875","0.0015","90","","90","","90","","2150.9","0.7","296","2","296","2","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- C23 H28 N8 -","- C23 H28 N8 -","- C92 H112 N32 -","4","0.5","","Xue, Fumin; Ma, Yan; Fu, Limin; Hao, Rui; Shao, Guangsheng; Tang, Minxian; Zhang, Jianping; Wang, Yuan","A europium complex with enhanced long-wavelength sensitized luminescent properties.","Physical chemistry chemical physics : PCCP","2010","12","13","3195","3202","10.1039/b920448b","","","0.71073","MoKα","","0.0961","0.0568","","","0.1517","0.1644","","","","","","0.875","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212137","16.834","0.003","12.107","0.002","17.066","0.003","90","","114.63","0.03","90","","3161.8","1.2","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","[Ni(tmen)(acac)][B(Ph)4]","Nickel(II)tetramethylethylenediaminacetylacetonate tetraphenyloborate","","- C35 H43 B N2 Ni O2 -","- C35 H43 B N2 Ni O2 -","- C140 H172 B4 N8 Ni4 O8 -","4","1","","Bartosik, Joanna; Mudring, Anja-Verena","[Ni(tmen)(acac)][B(Ph)4] a probe for the anion basicity of ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","16","4005","4011","10.1039/b920530f","","","0.71073","MoKα","","0.168","0.0498","","","0.075","0.0958","","","","","","0.752","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212147","8.223","0.0011","8.223","0.0011","13.03","0.0018","90","","90","","120","","763.02","0.18","100","2","100","2","","","","","","","","5","P 63 m c","P 6c -2c","186","","","","- C9 H20 Cl4 Fe N -","- C8.96 H20.22 Cl4 Fe N -","- C17.92 H40.44 Cl8 Fe2 N2 -","2","0.166667","","Krieger, Brenna M.; Lee, Heather Y.; Emge, Thomas J.; Wishart, James F.; Castner, Jr, Edward W","Ionic liquids and solids with paramagnetic anions.","Physical chemistry chemical physics : PCCP","2010","12","31","8919","8925","10.1039/b920652n","","","0.71073","MoKα","","0.1059","0.1026","","","0.2718","0.2759","","","","","","1.096","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212148","15.366","0.002","14.861","0.002","17.361","0.003","90","","90","","90","","3964.5","1","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C13 H30 Cl4 Fe N -","- C13 H30 Cl4 Fe N -","- C104 H240 Cl32 Fe8 N8 -","8","2","","Krieger, Brenna M.; Lee, Heather Y.; Emge, Thomas J.; Wishart, James F.; Castner, Jr, Edward W","Ionic liquids and solids with paramagnetic anions.","Physical chemistry chemical physics : PCCP","2010","12","31","8919","8925","10.1039/b920652n","","","0.71073","MoKα","","0.0488","0.0393","","","0.0854","0.0896","","","","","","1.002","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212165","10.807","0.0011","15.6746","0.0016","13.6445","0.0014","90","","90.318","0.002","90","","2311.3","0.4","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 F6 N3 O4 S2 -","- C20 H17 F6 N3 O4 S2 -","- C80 H68 F24 N12 O16 S8 -","4","1","","Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J.","Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","8","1842","1853","10.1039/b921160h","","","0.7749","synchrotron","","0.0906","0.0725","","","0.2165","0.2368","","","","","","1.039","","","","has coordinates","198633","2020-10-21","18:00:00",""
"7212166","10.8851","0.0013","15.9998","0.0019","13.8814","0.0017","90","","91.766","0.003","90","","2416.4","0.5","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 F6 N3 O4 S2 -","- C21 H19 F6 N3 O4 S2 -","- C84 H76 F24 N12 O16 S8 -","4","1","","Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J.","Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","8","1842","1853","10.1039/b921160h","","","0.7749","synchrotron","","0.0847","0.0734","","","0.2094","0.2217","","","","","","1.051","","","","has coordinates","198633","2020-10-21","18:00:00",""
"7212175","4.9073","0.0004","24.24","0.002","9.3569","0.0008","90","","93.236","0.008","90","","1111.26","0.16","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","9-benzyl-6-chloropurine","","","- C12 H9 Cl N4 -","- C12 H9 Cl N4 -","- C48 H36 Cl4 N16 -","4","1","","Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal","Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.","Physical chemistry chemical physics : PCCP","2010","12","19","5126","5139","10.1039/b921383j","","","0.71069","MoKα","","0.0693","0.0665","","","0.1562","0.1574","","","","","","1.071","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212176","14.719","0.0014","4.9706","0.0004","15.8872","0.0015","90","","111.317","0.011","90","","1082.82","0.19","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","7-benzyl-6-chloropurine","","","- C12 H9 Cl N4 -","- C12 H9 Cl N4 -","- C48 H36 Cl4 N16 -","4","1","","Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal","Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.","Physical chemistry chemical physics : PCCP","2010","12","19","5126","5139","10.1039/b921383j","","","0.71073","MoKα","","0.0572","0.0522","","","0.1432","0.1509","","","","","","1.039","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212177","15.2864","0.0012","4.9202","0.0003","16.7267","0.0014","90","","114.466","0.01","90","","1145.09","0.17","100","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","7-benzyl-6-iodopurine","","","- C12 H9 I N4 -","- C12 H9 I N4 -","- C48 H36 I4 N16 -","4","1","","Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal","Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.","Physical chemistry chemical physics : PCCP","2010","12","19","5126","5139","10.1039/b921383j","","","0.71069","MoKα","","0.0245","0.0213","","","0.0532","0.0547","","","","","","1.06","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212202","15.1593","0.0003","8.54934","0.00014","12.6684","0.0003","90","","103.13","0.002","90","","1598.93","0.06","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H23 Cl N2 O Si2 -","- C10 H23 Cl N2 O Si2 -","- C40 H92 Cl4 N8 O4 Si8 -","4","1","","Niedermeyer, Heiko; Ab Rani, Mohd Azri; Lickiss, Paul D.; Hallett, Jason P.; Welton, Tom; White, Andrew J. P.; Hunt, Patricia A.","Understanding siloxane functionalised ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","8","2018","2029","10.1039/b922011a","","","0.71073","MoKα","","0.0414","0.0317","","","0.0893","0.0914","","","","","","1.033","","","","has coordinates,has disorder","180453","2020-10-21","18:00:00",""
"7212245","3.905","","3.905","","3.905","","90","","90","","90","","59.547","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","Strontium Titanate","Tausonite","- O3 Sr Ti -","- O3 Sr Ti -","- O3 Sr Ti -","1","0.0208333","","Longo, Valéria Moraes; das Graça Sampaio Costa, Maria; Zirpole Simões, Alexandre; Rosa, Ieda Lúcia Viana; Santos, Carlos Oliveira Paiva; Andrés, Juan; Longo, Elson; Varela, José Arana","On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding.","Physical chemistry chemical physics : PCCP","2010","12","27","7566","7579","10.1039/b923281h","","","","","","","","","","","","","","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212280","9.051","0.001","9.834","0.003","12.765","0.004","74.69","0.02","89.45","0.02","76.56","0.02","1064.2","0.5","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H31 N O5 -","- C23 H31 N O5 -","- C46 H62 N2 O10 -","2","1","","Bica, Katharina; Rijksen, Christiaan; Nieuwenhuyzen, Mark; Rogers, Robin D.","In search of pure liquid salt forms of aspirin: ionic liquid approaches with acetylsalicylic acid and salicylic acid.","Physical chemistry chemical physics : PCCP","2010","12","8","2011","2017","10.1039/b923855g","","","0.71073","MoKα","","0.074","0.0504","","","0.1304","0.1647","","","","","","1.158","","","","has coordinates","180453","2020-10-21","18:00:00",""
"7212329","8.9219","0.0002","10.0914","0.0002","13.6763","0.0003","90","","90","","90","","1231.34","0.05","293","","293","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I O Re S3 -","- C6 H12 I O Re S3 -","- C24 H48 I4 O4 Re4 S12 -","4","1","","De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne","Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.","Physical chemistry chemical physics : PCCP","2010","12","31","8792","8803","10.1039/b925050f","","","0.71073","MoKα","","0.0453","0.0339","","0.0528","0.0363","0.0342","","","","","","1.0952","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212330","8.1147","0.0003","10.5897","0.0004","16.4388","0.0005","90","","90","","90","","1412.62","0.09","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C8 H17 O Re S4 -","- C8 H17 O Re S4 -","- C32 H68 O4 Re4 S16 -","4","1","","De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne","Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.","Physical chemistry chemical physics : PCCP","2010","12","31","8792","8803","10.1039/b925050f","","","0.71073","MoKα","","0.0555","0.0325","","0.0469","0.029","0.029","","","","","","1.096","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212331","8.1618","0.0005","16.1619","0.0006","10.9861","0.0006","90","","102.115","0.002","90","","1416.9","0.13","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H17 O Re S4 -","- C8 H17 O Re S4 -","- C32 H68 O4 Re4 S16 -","4","1","","De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne","Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.","Physical chemistry chemical physics : PCCP","2010","12","31","8792","8803","10.1039/b925050f","","","0.71073","MoKα","","0.1061","0.0609","","0.1126","0.0694","0.0644","","","","","","1.0655","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212338","10.014","0.003","17.88","0.006","18.207","0.006","101.013","0.007","97.413","0.007","96.628","0.006","3140.2","1.8","183","2","183","2","","","","","","","","6","P -1","-P 1","2","","","","- C57 H54 Cl N4 O12 Rh -","- C57 H39 Cl N4 O12 Rh -","- C114 H78 Cl2 N8 O24 Rh2 -","2","1","","Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki","Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.","Physical chemistry chemical physics : PCCP","2010","12","31","8968","8976","10.1039/b925413g","","","0.71073","MoKα","","0.2377","0.094","","","0.2082","0.2563","","","","","","0.776","","","","has coordinates","180454","2020-10-21","18:00:00",""
"7212339","23.601","0.006","9.222","0.002","39.715","0.009","90","","91.825","0.005","90","","8640","3","183","2","183","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C50 H42 Cl N4 O5 Rh -","- C50 H42 Cl N4 O5 Rh -","- C400 H336 Cl8 N32 O40 Rh8 -","8","1","","Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki","Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.","Physical chemistry chemical physics : PCCP","2010","12","31","8968","8976","10.1039/b925413g","","","0.71073","MoKα","","0.1347","0.0811","","","0.1687","0.187","","","","","","1.026","","","","has coordinates","180454","2020-10-21","18:00:00",""
"7212400","16.5817","0.0003","11.9938","0.0002","17.3483","0.0003","90","","100.137","0.0007","90","","3396.33","0.1","296.2","","296","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C43 H34 N4 -","- C43 H34 N4 -","- C172 H136 N16 -","4","1","","Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi","Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.","Physical chemistry chemical physics : PCCP","2010","12","28","7772","7774","10.1039/b926570h","","","1.5419","CuKα","","","0.0493","","","","0.1623","","","","","","2.112","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212401","16.5256","0.0003","12.1737","0.0002","17.4298","0.0003","90","","100.75","0.0007","90","","3444.95","0.1","296.2","","296","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C42 H34 N4 O2 -","- C42 H34 N4 O2 -","- C168 H136 N16 O8 -","4","1","","Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi","Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.","Physical chemistry chemical physics : PCCP","2010","12","28","7772","7774","10.1039/b926570h","","","1.5419","CuKα","","","0.0501","","","","0.1629","","","","","","2.132","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212497","11.767","0.001","8.302","0.001","12.991","0.001","90","","111.53","0.01","90","","1180.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","Pyr-TTF","","","- C11 H7 N S4 -","- C11 H7 N S4 -","- C44 H28 N4 S16 -","4","1","","Riobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; Berclaz, Théo; Geoffroy, Michel","Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies.","Physical chemistry chemical physics : PCCP","2010","12","33","9650","9660","10.1039/c001014f","","","0.71073","MoKα","","0.0842","0.0458","","","0.0778","0.0894","","","","","","1.08","","","","has coordinates","180455","2020-10-21","18:00:00",""
"7212614","5.2191","0.0003","10.1429","0.0005","9.1807","0.0005","90","","98.605","0.005","90","","480.53","0.05","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H5 F O2 -","- C4 H5 F O2 -","- C16 H20 F4 O8 -","4","1","","Belova, Natalya V.; Oberhammer, Heinz; Zeng, Xiaoqing; Gerken, Michael; Willner, Helge; Berger, Raphael J. F.; Hayes, Stuart A.; Mitzel, Norbert W.","The keto/enol tautomerism in acetoacetyl fluoride: properties, spectroscopy, and gas-phase and crystal structures of the enol form.","Physical chemistry chemical physics : PCCP","2010","12","37","11445","11453","10.1039/c002743j","","","0.71073","MoKα","","0.0503","0.0323","","","0.0721","0.0766","","","","","","0.902","","","","has coordinates","180457","2020-10-21","18:00:00",""
"7212697","9.4756","0.0002","5.6597","0.0001","21.2859","0.0003","90","","96.472","0.001","90","","1134.27","0.04","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,3-propan-2-one","","- C15 H14 O -","- C15 H14 O -","- C60 H56 O4 -","4","1","","Lima, Carlos F. R. A. C.; Sousa, Carlos A. D.; Rodriguez-Borges, José E; Melo, André; Gomes, Lígia R; Low, John N.; Santos, Luís M N B F","The role of aromatic interactions in the structure and energetics of benzyl ketones.","Physical chemistry chemical physics : PCCP","2010","12","37","11228","11237","10.1039/c003941a","","","0.71073","MoKα","","0.063","0.0432","","","0.1067","0.1189","","","","","","1.015","","","","has coordinates","180457","2020-10-21","18:00:00",""
"7212709","5.2357","0.0001","5.4251","0.0001","13.5733","0.0002","87.416","0.001","88.994","0.001","69.431","0.001","360.593","0.011","150","2","150","2","","","","","","","","4","P 1","P 1","1","L-allo-isoleucine:D-leucine","(S,R)-2-amino-3-methylpentanoic acid:R-2-amino-4-methylpentaoic acid","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","1","1","","Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.","Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.","Physical chemistry chemical physics : PCCP","2010","12","30","8466","8477","10.1039/c004055j","","","0.71073","MoKα","","0.048","0.042","","","0.1033","0.1073","","","","","","1.009","","","","has coordinates","180458","2020-10-21","18:00:00",""
"7212710","9.8965","0.0001","4.6963","0.0001","16.1188","0.0001","90","","106.989","0.001","90","","716.46","0.018","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","L-norvaline:D-methionine","S-2-aminopentanoic acid : R-methionine (1:1)","","- C10 H22 N2 O4 S -","- C10 H22 N2 O4 S -","- C20 H44 N4 O8 S2 -","2","1","","Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.","Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.","Physical chemistry chemical physics : PCCP","2010","12","30","8466","8477","10.1039/c004055j","","","0.71073","MoKα","","0.0568","0.0413","","","0.1074","0.1163","","","","","","1.053","","","","has coordinates","180458","2020-10-21","18:00:00",""
"7212711","5.1725","0.0003","5.3955","0.0003","12.3952","0.0007","92.631","0.002","94.747","0.002","113.103","0.002","315.93","0.03","150","2","150","2","","","","","","","","4","P 1","P 1","1","L-aminobutyric acid:D-norleucine","S-2-aminobutanoic acid : R-2-aminohexanoic acid (1:1)","","- C10 H22 N2 O4 -","- C10 H22 N2 O4 -","- C10 H22 N2 O4 -","1","1","","Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.","Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.","Physical chemistry chemical physics : PCCP","2010","12","30","8466","8477","10.1039/c004055j","","","0.71073","MoKα","","0.0759","0.0552","","","0.1215","0.1354","","","","","","1.104","","","","has coordinates,has disorder","180458","2020-10-21","18:00:00",""
"7212713","16.8676","0.0018","22.335","0.002","40.007","0.004","90","","90","","90","","15072","3","296","2","296","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C22 H43 Mo12 N5 O40 P Zn4 -","- C22 H43 Mo12 N5 O40 P Zn4 -","- C176 H344 Mo96 N40 O320 P8 Zn32 -","8","1","","Rodriguez Albelo, L. Marleny; Ruiz-Salvador, A Rabdel; Lewis, Dewi W.; Gómez, Ariel; Mialane, Pierre; Marrot, Jérome; Dolbecq, Anne; Sampieri, Alvaro; Mellot-Draznieks, Caroline","Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and epsilon-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach.","Physical chemistry chemical physics : PCCP","2010","12","30","8632","8639","10.1039/c004234j","","","0.71073","MoKα","","0.0504","0.0428","","","0.148","0.1528","","","","","","1.158","","","","has coordinates,has disorder","180458","2020-10-21","18:00:00",""
"7212737","11.5674","0.0013","11.8696","0.0013","13.9863","0.0016","106.21","0.01","102.5","0.01","94.14","0.01","1782.2","0.4","120","2","120","2","","","","","","","","5","P -1","-P 1","2","1-(4-Biphenylethynyl)-4-(4-(2-cyanoethylsulfanyl) phenyl)ethynyl-2,5-dihexyloxybenzene","1-(4-Biphenylethynyl)-4-[4-(2-cyanoethylsulfanyl) phenyl]ethynyl-2,5-dihexyloxybenzene","","- C43 H45 N O2 S -","- C43 H45 N O2 S -","- C86 H90 N2 O4 S2 -","2","1","","Aguiar, Francisco A.; Campos, Rui; Wang, Changsheng; Jitchati, Rukkiat; Batsanov, Andrei S.; Bryce, Martin R.; Kataky, Ritu","Comparative electrochemical and impedance studies of self-assembled rigid-rod molecular wires and alkanethiols on gold substrates.","Physical chemistry chemical physics : PCCP","2010","12","44","14804","14811","10.1039/c005402j","","","0.71073","MoKα","","0.0497","0.0415","","","0.1169","0.1221","","","","","","1.047","","","","has coordinates,has disorder","180458","2020-10-21","18:00:00",""
"7212900","9.9244","0.0012","10.369","0.0015","4.038","0.0006","90","","90","","90","","415.53","0.1","100","2","100","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","L-isoserine","","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Dobrowolski, Jan Cz; Jamróz, Michał H; Kołos, Robert; Rode, Joanna E.; Cyrański, Michał K; Sadlej, Joanna","IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations.","Physical chemistry chemical physics : PCCP","2010","12","36","10818","10830","10.1039/c0cp00016g","","","0.71073","MoKα","","0.0235","0.0229","","","0.0622","0.0625","","","","","","1.093","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7212901","6.6681","0.0002","21.4324","0.0006","9.898","0.0003","90","","102.551","0.002","90","","1380.75","0.07","90","2","90","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","3,5-diflurophenyl tert-butyl boronic azaester","6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocan","","- C14 H20 B F2 N O2 -","- C14 H20 B F2 N O2 -","- C56 H80 B4 F8 N4 O8 -","4","1","","Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof","On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.","Physical chemistry chemical physics : PCCP","2010","12","40","13126","13136","10.1039/c0cp00030b","","x-ray","0.71073","MoKα","","0.0564","0.0384","","","0.1138","0.1304","","","","","","1.11","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212902","6.6681","0.0002","21.4324","0.0006","9.898","0.0003","90","","102.551","0.002","90","","1380.75","0.07","90","2","90","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","3,5-diflurophenyl tert-butyl boronic azaester","6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocan","","- C14 H20 B F2 N O2 -","- C14 H20 B F2 N O2 -","- C56 H80 B4 F8 N4 O8 -","4","1","","Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof","On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.","Physical chemistry chemical physics : PCCP","2010","12","40","13126","13136","10.1039/c0cp00030b","","x-ray","0.71073","MoKα","","0.04","0.02","","","","0.048","0.022","","","","","1.191","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212903","8.9347","0.0016","12.25","0.002","16.332","0.003","90","","90","","90","","1787.5","0.5","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H23 Cl N2 O -","- C19 H23 Cl N2 O -","- C76 H92 Cl4 N8 O4 -","4","1","","Clayden, Jonathan; Hennecke, Ulrich; Vincent, Mark A.; Hillier, Ian H.; Helliwell, Madeleine","The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas.","Physical chemistry chemical physics : PCCP","2010","12","45","15056","15064","10.1039/c0cp00571a","","","0.71073","MoKα","","0.0462","0.0404","","","0.0929","0.0949","","","","","","1.059","","","","has coordinates","180460","2020-10-21","18:00:00",""
"7212904","17.489","0.004","7.8855","0.0016","14.54","0.003","90","","108.37","0.03","90","","1903","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","N-tert-Butyl-2,6-bis(2'-thienyl)dithieno(3,2-b:2',3'-d)pyrrole","N-tert-Butyl-2,6-bis(2'-thienyl)dithieno[3,2-b:2',3'-d]pyrrole","","- C20 H17 N S4 -","- C20 H17 N S4 -","- C80 H68 N4 S16 -","4","1","","Mo, Hong; Radke, Karla R.; Ogawa, Katsu; Heth, Christopher L.; Erpelding, Brett T.; Rasmussen, Seth C.","Solution and solid-state properties of highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligothiophenes.","Physical chemistry chemical physics : PCCP","2010","12","43","14585","14595","10.1039/c0cp00970a","","","0.71073","MoKα","","0.1027","0.0386","","","0.0814","0.0877","","","","","","1.003","","","","has coordinates,has disorder","180460","2020-10-21","18:00:00",""
"7212905","9.432573","0.000222","9.432573","0.000222","6.883337","0.000169","90","","90","","120","","530.38","0.02","298","","298","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca9.8 Cd0.2 O26 P6 -","- Ca9.802 Cd0.198 O26 P6 -","- Ca9.802 Cd0.198 O26 P6 -","1","0.0833333","","Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.","Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.","Physical chemistry chemical physics : PCCP","2010","12","47","15490","15500","10.1039/c0cp01032d","powder diffraction","","0.13846","Synchrotron","","","","","","","","","1.9171","1.1198","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212906","9.422709","0.000213","9.422709","0.000213","6.865845","0.000162","90","","90","","120","","527.93","0.02","298","","298","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca8.77 Cd1.23 O26 P6 -","- Ca8.778 Cd1.222 O26 P6 -","- Ca8.778 Cd1.222 O26 P6 -","1","0.0833333","","Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.","Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.","Physical chemistry chemical physics : PCCP","2010","12","47","15490","15500","10.1039/c0cp01032d","powder diffraction","","0.13846","Synchrotron","","","","","","","","","1.6859","1.1167","","","","","","","has coordinates","180460","2020-10-21","18:00:00",""
"7214129","8.459","0.003","15.354","0.006","8.964","0.003","90","","94.69","0.012","90","","1160.3","0.7","100","2","100.15","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C21 H29 F6 N2 P S -","- C21 H29 F6 N2 P S -","- C42 H58 F12 N4 P2 S2 -","2","1","","Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha","Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.","Physical chemistry chemical physics : PCCP","2014","16","3","1208","1226","10.1039/c3cp53472c","","","1.54187","CuKα","","0.0656","0.0655","","","0.1692","0.1695","","","","","","1.047","","","","has coordinates","180472","2020-10-21","18:00:00",""
"7214130","12.0601","0.0008","12.5854","0.0003","12.9527","0.0004","90","","90","","90","","1965.98","0.15","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H25 Br N2 S -","- C19 H25 Br N2 S -","- C76 H100 Br4 N8 S4 -","4","1","","Foreiter, Magdalena B.; Gunaratne, H. Q. Nimal; Nockemann, Peter; Seddon, Kenneth R.; Srinivasan, Geetha","Novel chiral ionic liquids: physicochemical properties and investigation of the internal rotameric behaviour in the neat system.","Physical chemistry chemical physics : PCCP","2014","16","3","1208","1226","10.1039/c3cp53472c","","","0.71073","MoKα","","0.0306","0.0228","","","0.0407","0.0428","","","","","","1.022","","","","has coordinates","180472","2020-10-21","18:00:00",""
"7214131","5.097","0.002","10.746","0.005","16.604","0.007","96.374","0.01","94.825","0.011","97.872","0.011","890.7","0.7","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","1,3-bis[4-(N,N-di-n-hexylamino)-2,6-dihydroxyphenyl]-squaraine","","- C40 H60 N2 O6 -","- C40 H60 N2 O6 -","- C40 H60 N2 O6 -","1","0.5","","Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.","Structure-property relationship of anilino-squaraines in organic solar cells.","Physical chemistry chemical physics : PCCP","2014","16","3","1067","1077","10.1039/c3cp54163k","","","0.71073","MoKα","","0.12","0.0583","","","0.1162","0.1387","","","","","","1.007","","","","has coordinates","180472","2020-10-21","18:00:00",""
"7214132","5.6706","0.0002","16.8421","0.0007","14.3536","0.0006","90","","97.943","0.002","90","","1357.69","0.09","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,3-bis[4-(N-sec-butyl-N-n-propylamino)-2,6-dihydroxyphenyl]squaraine","","- C30 H40 N2 O6 -","- C30 H40 N2 O6 -","- C60 H80 N4 O12 -","2","0.5","","Brück, S; Krause, C.; Turrisi, R.; Beverina, L.; Wilken, S.; Saak, W.; Lützen, A; Borchert, H.; Schiek, M.; Parisi, J.","Structure-property relationship of anilino-squaraines in organic solar cells.","Physical chemistry chemical physics : PCCP","2014","16","3","1067","1077","10.1039/c3cp54163k","","","0.71073","MoKα","","0.0802","0.0614","","","0.1467","0.1571","","","","","","1.054","","","","has coordinates,has disorder","180472","2020-10-21","18:00:00",""
"7214133","29.713","0.004","4.9822","0.0002","25.526","0.004","90","","136.84","0.03","90","","2584.8","1.5","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Isonicotinamide 4-hydroxy-3-nitrobenzoic acid co-crystal","","- C13 H11 N3 O6 -","- C13 H11 N3 O6 -","- C104 H88 N24 O48 -","8","1","","Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.","Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.","Physical chemistry chemical physics : PCCP","2014","16","3","1150","1160","10.1039/c3cp53907e","","","0.71073","MoKα","","0.0468","0.0342","","","0.0882","0.0917","","","","","","0.942","","","","has coordinates","180472","2020-10-21","18:00:00",""
"7214134","12.8093","0.0014","13.1563","0.0012","7.4708","0.0008","90","","90","","90","","1259","0.2","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","pyridinium-4-carboxamide 2,4,6-trihydroxybenzoate","","- C13 H12 N2 O6 -","- C13 H12 N2 O6 -","- C52 H48 N8 O24 -","4","1","","Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.","Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.","Physical chemistry chemical physics : PCCP","2014","16","3","1150","1160","10.1039/c3cp53907e","","","0.71073","MoKα","","0.0658","0.0391","","","0.0823","0.1321","","","","","","0.991","","","","has coordinates","180472","2020-10-21","18:00:00",""
"7214135","13.638","0.004","16.772","0.004","20.382","0.005","71.783","0.005","80.567","0.007","87.282","0.007","4369","2","153","2","153","2","","","","","","","","5","P -1","-P 1","2","","","","- C47 H18 Co F15 N6 -","- C47 H18 Co F15 N6 -","- C188 H72 Co4 F60 N24 -","4","2","","Lei, Haitao; Han, Ali; Li, Fengwang; Zhang, Meining; Han, Yongzhen; Du, Pingwu; Lai, Wenzhen; Cao, Rui","Electrochemical, spectroscopic and theoretical studies of a simple bifunctional cobalt corrole catalyst for oxygen evolution and hydrogen production.","Physical chemistry chemical physics : PCCP","2014","16","5","1883","1893","10.1039/c3cp54361g","","","0.71073","MoKα","","0.1441","0.0989","","","0.2547","0.2712","","","","","","1.037","","","","has coordinates","180472","2020-10-21","18:00:00",""
"7214136","6.0346","0.0001","19.3933","0.0004","7.4728","0.0002","90","","94.931","0.001","90","","871.31","0.03","120","2","120","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C22 H18 N4 O -","- C22 H18 N4 O -","- C44 H36 N8 O2 -","2","1","","Bronner, Catherine; Wenger, Oliver S.","Long-range proton-coupled electron transfer in phenol-Ru(2,2'-bipyrazine)3(2+) dyads.","Physical chemistry chemical physics : PCCP","2014","16","8","3617","3622","10.1039/c3cp55071k","","","0.71073","MoKα","","0.0384","0.0361","","","0.1011","0.1031","","","","","","1.053","","","","has coordinates","180472","2020-10-21","18:00:00",""
"7214310","8","0.0001","13.5322","0.0002","19.2803","0.0003","90","","92.183","0.001","90","","2085.72","0.05","180","2","180","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C32 H52 Cl2 Co2 N10 O11 -","- C32 H52 Cl2 Co2 N10 O11 -","- C64 H104 Cl4 Co4 N20 O22 -","2","0.5","","Wakerley, David W.; Reisner, Erwin","Development and understanding of cobaloxime activity through electrochemical molecular catalyst screening.","Physical chemistry chemical physics : PCCP","2014","16","12","5739","5746","10.1039/c4cp00453a","","","0.71073","MoKα","","0.0584","0.0387","","","0.113","0.1164","","","","","","1.03","","","","has coordinates,has disorder","180474","2020-10-21","18:00:00",""
"7214311","5.8059","0.0002","19.4214","0.0008","13.5907","0.0006","90","","96.284","0.002","90","","1523.26","0.11","100","2","99.99","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C11 H16 Br3 N3 O2 -","- C11 H16 Br3 N3 O2 -","- C44 H64 Br12 N12 O8 -","4","1","","Rosokha, Sergiy V.; Vinakos, Michael K.","Halogen bond-assisted electron transfer reactions of aliphatic bromosubstituted electrophiles.","Physical chemistry chemical physics : PCCP","2014","16","5","1809","1813","10.1039/c3cp54004a","","","0.71073","MoKα","","0.032","0.024","","","0.0547","0.0577","","","","","","1.037","","","","has coordinates","180474","2020-10-21","18:00:00",""
"7214450","9.1747","0.0006","9.2567","0.0006","10.6372","0.0007","84.289","0.001","84.409","0.001","79.246","0.001","880.24","0.1","90","","90","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Fe N8 O10 -","- C10 H20 Fe N8 O10 -","- C20 H40 Fe2 N16 O20 -","2","1","","Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel","A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.","Physical chemistry chemical physics : PCCP","2014","16","19","9086","9095","10.1039/c4cp00310a","","","0.71073","MoKα","","0.0453","0.0341","","","0.0865","0.0911","","","","","","1.073","","","","has coordinates","180475","2020-10-21","18:00:00",""
"7214451","9.1722","0.0007","9.5972","0.0007","10.5527","0.0008","84.837","0.002","83.709","0.002","80.095","0.002","907.17","0.12","300","","300","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Fe N8 O10 -","- C10 H20 Fe N8 O10 -","- C20 H40 Fe2 N16 O20 -","2","1","","Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel","A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.","Physical chemistry chemical physics : PCCP","2014","16","19","9086","9095","10.1039/c4cp00310a","","","0.71073","MoKα","","0.0655","0.0408","","","0.1089","0.1206","","","","","","1.045","","","","has coordinates","180475","2020-10-21","18:00:00",""
"7214452","9.1837","0.0011","9.5706","0.0011","10.6018","0.0013","84.936","0.002","83.959","0.002","79.849","0.002","909.83","0.19","300","","300","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Fe N8 O10 -","- C10 H20 Fe N8 O10 -","- C20 H40 Fe2 N16 O20 -","2","1","","Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel","A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.","Physical chemistry chemical physics : PCCP","2014","16","19","9086","9095","10.1039/c4cp00310a","","","0.71073","MoKα","","0.1058","0.0468","","","0.1113","0.1354","","","","","","1.007","","","","has coordinates","180475","2020-10-21","18:00:00",""
"7214453","9.2092","0.0008","9.2785","0.0008","10.6971","0.001","84.406","0.002","84.601","0.002","79.076","0.002","890.53","0.14","90","","90","","","","","","","","","5","P -1","-P 1","2","","","","- C10 H20 Fe N8 O10 -","- C10 H20 Fe N8 O10 -","- C20 H40 Fe2 N16 O20 -","2","1","","Kamebuchi, Hajime; Okubo, Masashi; Okazawa, Atsushi; Enomoto, Masaya; Harada, Jun; Ogawa, Keiichiro; Maruta, Goro; Takeda, Sadamu; Kojima, Norimichi; Train, Cyrille; Verdaguer, Michel","A tricky water molecule coordinated to a verdazyl radical-iron(ii) complex: a multitechnique approach.","Physical chemistry chemical physics : PCCP","2014","16","19","9086","9095","10.1039/c4cp00310a","","","0.71073","MoKα","","0.0573","0.0397","","","0.104","0.1132","","","","","","1.058","","","","has coordinates","180475","2020-10-21","18:00:00",""
"7214454","12.4853","0.0003","7.2462","0.0002","13.1368","0.0003","90","","98.118","0.002","90","","1176.59","0.05","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H12 O S -","- C15 H12 O S -","- C60 H48 O4 S4 -","4","1","","Pietrzak, Mariusz; Dobkowski, Jacek; Gorski, Alexandr; Gawinkowski, Sylwester; Kijak, Michał; Luboradzki, Roman; Hansen, Poul Erik; Waluk, Jacek","Arresting consecutive steps of a photochromic reaction: studies of β-thioxoketones combining laser photolysis with NMR detection.","Physical chemistry chemical physics : PCCP","2014","16","19","9128","9137","10.1039/c4cp00530a","","","1.54184","CuKα","","0.0354","0.033","","","0.0914","0.0939","","","","","","1.076","","","","has coordinates","180475","2020-10-21","18:00:00",""
"7214455","5.8977","0.0006","7.4177","0.0007","30.865","0.003","91.949","0.004","92.578","0.005","94.343","0.004","1344.1","0.2","150","2","150","2","","","","","","","synthesis as described","3","P -1","-P 1","2","","","","- C16 H16 N4 -","- C16 H16 N4 -","- C64 H64 N16 -","4","2","","Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis","Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.","Physical chemistry chemical physics : PCCP","2014","16","19","9064","9073","10.1039/c4cp00478g","","x-ray","0.71073","MoKα","","0.0884","0.0589","","","0.139","0.1541","","","","","","1.029","","","","has coordinates","180475","2020-10-21","18:00:00",""
"7214456","5.7857","0.0005","16.921","0.002","13.706","0.0017","90","","98.453","0.004","90","","1327.2","0.3","150","2","150","2","","","","","","","synthesis as described","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H16 N4 -","- C16 H16 N4 -","- C64 H64 N16 -","4","1","","Katan, Claudine; Savel, Paul; Wong, Bryan M.; Roisnel, Thierry; Dorcet, Vincent; Fillaut, Jean-Luc; Jacquemin, Denis","Absorption and fluorescence signatures of 1,2,3-triazole based regioisomers: challenging compounds for TD-DFT.","Physical chemistry chemical physics : PCCP","2014","16","19","9064","9073","10.1039/c4cp00478g","","x-ray","0.71073","MoKα","","0.0546","0.0444","","","0.1066","0.1144","","","","","","1.042","","","","has coordinates","180475","2020-10-21","18:00:00",""
"7215121","7.9807","0.001","8.5886","0.0011","20.424","0.003","90","","96.724","0.004","90","","1390.3","0.3","293","","293","","","","","","","","synthesis as described","7","P 1 21/c 1","-P 2ybc","14","","","","- C6 H10 K Li2 Mo N O11 -","- C6 H10 K Li2 Mo N O11 -","- C24 H40 K4 Li8 Mo4 N4 O44 -","4","1","","Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish","Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.","Physical chemistry chemical physics : PCCP","2012","14","44","15579","15592","10.1039/c2cp42105d","","x-ray","0.71073","MoKα","","0.0511","0.0331","","","0.066","0.071","","","","","","1.055","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215122","7.9395","0.0004","8.6813","0.0004","20.6799","0.001","90","","96.707","0.0013","90","","1415.61","0.12","293","","293","","","","","","","","synthesis as described","7","P 1 21/c 1","-P 2ybc","14","","","","- C6 H10 Li2 Mo N O11 Rb -","- C6 H10 Li2 Mo N O11 Rb -","- C24 H40 Li8 Mo4 N4 O44 Rb4 -","4","1","","Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish","Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.","Physical chemistry chemical physics : PCCP","2012","14","44","15579","15592","10.1039/c2cp42105d","","x-ray","0.71073","MoKα","","0.0437","0.0291","","","0.0611","0.0654","","","","","","1.018","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215123","14.0195","0.0013","13.7541","0.0013","7.7115","0.0007","90","","102.829","0.002","90","","1449.9","0.2","293","2","293","2","","","","","","","synthesis as described","7","P 1 2/c 1","-P 2yc","13","","","","- C12 H12 Cs2 Li4 Mo2 N2 O22 -","- C12 H12 Cs2 Li4 Mo2 N2 O22 -","- C24 H24 Cs4 Li8 Mo4 N4 O44 -","2","0.5","","Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish","Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.","Physical chemistry chemical physics : PCCP","2012","14","44","15579","15592","10.1039/c2cp42105d","","","0.71073","MoKα","","0.0403","0.032","","","0.0823","0.0859","","","","","","1.065","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215124","3.834","0.0008","9.298","0.0019","28.774","0.006","90","","90.15","0.03","90","","1025.7","0.4","135","2","135","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone","Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.","Physical chemistry chemical physics : PCCP","2012","14","29","10187","10195","10.1039/c2cp40216e","","","0.6","Synchrotron","","0.0583","0.0436","","","0.1036","0.1122","","","","","","1.028","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215125","3.81","0.0008","9.29","0.0019","28.77","0.006","90","","90.51","0.03","90","","1018.3","0.4","50","2","50","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone","Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.","Physical chemistry chemical physics : PCCP","2012","14","29","10187","10195","10.1039/c2cp40216e","","","0.6","Synchrotron","","0.0717","0.0636","","","0.2052","0.2158","","","","","","1.105","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215126","3.879","0.0008","9.341","0.0019","28.998","0.006","90","","90.53","0.03","90","","1050.7","0.4","260","2","260","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone","Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.","Physical chemistry chemical physics : PCCP","2012","14","29","10187","10195","10.1039/c2cp40216e","","","0.6","Synchrotron","","0.1095","0.0563","","","0.1688","0.1952","","","","","","1.027","","","","has coordinates,has disorder","201369","2020-10-21","18:00:00",""
"7215127","16.8136","0.0004","4.719","0.0001","12.9222","0.0003","90","","102.45","0.001","90","","1001.18","0.04","90","2","90","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","2-(2'-hydroxyphenyl)benzimidazole","","- C13 H10 N2 O -","- C13 H10 N2 O -","- C52 H40 N8 O4 -","4","1","","Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi","Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.","Physical chemistry chemical physics : PCCP","2012","14","47","16448","16457","10.1039/c2cp42686b","","x-ray","0.71073","MoKα","","0.0418","0.0399","","","0.1061","0.1126","","","","","","1.074","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215128","3.7658","0.0016","22.03","0.009","5.801","0.002","90","","94.516","0.005","90","","479.8","0.3","90","2","90","2","","","","","","","synthesis as described","4","P 1 21 1","P 2yb","4","","2-(2'-hydroxyphenyl)benzimidazole","","- C13 H10 N2 O -","- C13 H10 N2 O -","- C26 H20 N4 O2 -","2","1","","Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi","Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.","Physical chemistry chemical physics : PCCP","2012","14","47","16448","16457","10.1039/c2cp42686b","","x-ray","0.71073","MoKα","","0.0503","0.0459","","","0.1064","0.1092","","","","","","1.065","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215190","8.652","0.003","8.652","0.003","12.582","0.004","90","","90","","90","","941.9","0.6","273","2","100","2","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Ge Li10 P2 S12 -","- Ge Li9.992 P2 S12 -","- Ge2 Li19.984 P4 S24 -","2","0.125","","Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.","Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.","Physical chemistry chemical physics : PCCP","2013","15","28","11620","11622","10.1039/c3cp51985f","","x-ray","0.71073","MoKα","","0.0514","0.0355","","","0.088","0.1056","","","","","","1.154","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215191","8.719","0.003","8.719","0.003","12.639","0.004","90","","90","","90","","960.8","0.6","273","2","298","2","","","","","","","","4","P 42/n m c :1","P 4n 2n -1n","137","","","","- Ge Li10 P2 S12 -","- Ge Li10.028 P2 S12 -","- Ge2 Li20.056 P4 S24 -","2","0.125","","Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.","Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.","Physical chemistry chemical physics : PCCP","2013","15","28","11620","11622","10.1039/c3cp51985f","","x-ray","0.71073","MoKα","","0.0616","0.0455","","","0.1118","0.1299","","","","","","1.171","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215229","11.0667","0.0005","13.6645","0.0006","16.468","0.0006","73.484","0.004","86.016","0.003","72.07","0.004","2271.16","0.18","100","2","100","2","","","","","","","","6","P -1","-P 1","2","TBT-1","","","- C56 H47 B F2 N4 O -","- C56 H47 B F2 N4 O -","- C112 H94 B2 F4 N8 O2 -","2","1","","Singh, Saumya; Venugopalan, Vijay; Krishnamoorthy, Kothandam","Organic soluble and uniform film forming oligoethylene glycol substituted BODIPY small molecules with improved hole mobility.","Physical chemistry chemical physics : PCCP","2014","16","26","13376","13382","10.1039/c4cp01098a","","","0.71073","MoKα","","0.1661","0.0743","","","0.158","0.1993","","","","","","1.034","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215274","3.93012","0.00002","3.93012","0.00002","20.4479","0.0002","90","","90","","90","","315.835","0.004","1073","","1073","","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- Fe2 La0.54 O6.64 Sr2.46 -","- Fe2 La0.54 O6.64 Sr2.46 -","- Fe4 La1.08 O13.28 Sr4.92 -","2","0.0625","","Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier","Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).","Physical chemistry chemical physics : PCCP","2014","16","22","10875","10882","10.1039/c4cp00736k","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215275","3.87762","0.00002","3.87762","0.00002","20.2102","0.0001","90","","90","","90","","303.879","0.003","298","","298","","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- Fe2 La0.54 O7 Sr2.46 -","- Fe2 La0.54 O7 Sr2.46 -","- Fe4 La1.08 O14 Sr4.92 -","2","0.0625","","Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier","Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).","Physical chemistry chemical physics : PCCP","2014","16","22","10875","10882","10.1039/c4cp00736k","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","","1.21","","","","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215276","3.91937","0.00002","3.91937","0.00002","20.4121","0.0002","90","","90","","90","","313.56","0.004","973","","973","","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- Fe2 La0.54 O6.74 Sr2.46 -","- Fe2 La0.54 O6.74 Sr2.46 -","- Fe4 La1.08 O13.48 Sr4.92 -","2","0.0625","","Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier","Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).","Physical chemistry chemical physics : PCCP","2014","16","22","10875","10882","10.1039/c4cp00736k","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215277","3.89243","0.00002","3.89243","0.00002","20.3558","0.0002","90","","90","","90","","308.411","0.004","673","","673","","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- Fe2 La0.54 O7 Sr2.46 -","- Fe2 La0.54 O7 Sr2.46 -","- Fe4 La1.08 O14 Sr4.92 -","2","0.0625","","Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier","Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).","Physical chemistry chemical physics : PCCP","2014","16","22","10875","10882","10.1039/c4cp00736k","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","","1.14","","","","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215278","3.89879","0.00002","3.89879","0.00002","20.3609","0.0002","90","","90","","90","","309.497","0.004","773","","773","","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- Fe2 La0.54 O6.94 Sr2.46 -","- Fe2 La0.54 O6.94 Sr2.46 -","- Fe4 La1.08 O13.88 Sr4.92 -","2","0.0625","","Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier","Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).","Physical chemistry chemical physics : PCCP","2014","16","22","10875","10882","10.1039/c4cp00736k","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215279","3.94156","0.00002","3.94156","0.00002","20.4927","0.0002","90","","90","","90","","318.372","0.004","1173","","1173","","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- Fe2 La0.54 O6.515 Sr2.46 -","- Fe2 La0.54 O6.516 Sr2.46 -","- Fe4 La1.08 O13.032 Sr4.92 -","2","0.0625","","Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier","Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).","Physical chemistry chemical physics : PCCP","2014","16","22","10875","10882","10.1039/c4cp00736k","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215280","3.90758","0.00002","3.90758","0.00002","20.379","0.0002","90","","90","","90","","311.171","0.004","873","","873","","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- Fe2 La0.54 O6.82 Sr2.46 -","- Fe2 La0.54 O6.82 Sr2.46 -","- Fe4 La1.08 O13.64 Sr4.92 -","2","0.0625","","Kagomiya, Isao; Jimbo, Keigo; Kakimoto, Ken-ichi; Nakayama, Masanobu; Masson, Olivier","Oxygen vacancy formation and the ion migration mechanism in layered perovskite (Sr,La)3Fe2O(7-δ).","Physical chemistry chemical physics : PCCP","2014","16","22","10875","10882","10.1039/c4cp00736k","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","","1.13","","","","","","","has coordinates","180483","2020-10-21","18:00:00",""
"7215448","12.9727","0.0002","12.9727","0.0002","12.9727","0.0002","90","","90","","90","","2183.19","0.06","300","","300","","","","100","","","","","5","I a -3 d","-I 4bd 2c 3","230","Lithium Lanthanum Zirconium Oxide","","","- Al0.196 La3 Li6.06 O12 Zr2 -","- Al0.1959 La3 Li6.06 O12 Zr2 -","- Al1.5672 La24 Li48.48 O96 Zr16 -","8","0.0833333","","Buschmann, Henrik; Dölle, Janis; Berendts, Stefan; Kuhn, Alexander; Bottke, Patrick; Wilkening, Martin; Heitjans, Paul; Senyshyn, Anatoliy; Ehrenberg, Helmut; Lotnyk, Andriy; Duppel, Viola; Kienle, Lorenz; Janek, Jürgen","Structure and dynamics of the fast lithium ion conductor ""Li7La3Zr2O12"".","Physical chemistry chemical physics : PCCP","2011","13","43","19378","19392","10.1039/c1cp22108f","powder diffraction","","1.5482","ConstantWavelengthNeutronDiffraction","","","","","","","","","3.42","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215467","7.6033","0.0002","11.4827","0.0003","11.8705","0.0004","83.186","0.001","71.662","0.002","80.423","0.002","967.59","0.05","100","2","100","2","","","","","","","Isabelle Kirby","5","P -1","-P 1","2","","1,3-bis(4-nitrophenyl)urea with tetramethylammonium chloride","","- C17 H22 Cl N5 O5 -","- C17 H22 Cl N5 O5 -","- C34 H44 Cl2 N10 O10 -","2","1","","Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.","Systematic experimental charge density analysis of anion receptor complexes.","Physical chemistry chemical physics : PCCP","2014","16","22","10943","10958","10.1039/c3cp54858a","","","0.71073","MoKα","","0.071","0.038","","","","0.029","","","","","","1.397","","","","has coordinates","180485","2020-10-21","18:00:00",""
"7215468","7.797","0.002","11.214","0.003","12.211","0.003","91.753","0.005","104.56","0.007","95.232","0.013","1027.5","0.5","100","2","100","2","","","","","","","Isabelle Kirby","4","P -1","-P 1","2","","1,3-bis(4-nitrophenyl)urea with tetramethylammonium acetate","","- C19 H25 N5 O7 -","- C19 H25 N5 O7 -","- C38 H50 N10 O14 -","2","1","","Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.","Systematic experimental charge density analysis of anion receptor complexes.","Physical chemistry chemical physics : PCCP","2014","16","22","10943","10958","10.1039/c3cp54858a","","","0.71073","MoKα","","0.08","0.053","","","","0.061","","","","","","1.645","","","","has coordinates","180485","2020-10-21","18:00:00",""
"7215469","35.929","0.006","7.0153","0.0011","12.624","0.002","90","","90","","90","","3181.9","0.9","100","2","100","2","","","","","","","","5","P c c a","-P 2a 2ac","54","","1,3-bis(4-nitrophenyl)urea with tetramethylammonium fluoride","","- C30 H32 F N9 O10 -","- C30 H32 F N9 O10 -","- C120 H128 F4 N36 O40 -","4","0.5","","Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.","Systematic experimental charge density analysis of anion receptor complexes.","Physical chemistry chemical physics : PCCP","2014","16","22","10943","10958","10.1039/c3cp54858a","","","0.6889","","","0.044","0.029","","","","0.038","","","","","","2.067","","","","has coordinates","180485","2020-10-21","18:00:00",""
"7215470","6.8211","0.0005","14.4139","0.0011","19.7918","0.0016","90","","90","","90","","1945.9","0.3","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","","1,3-bis(3-nitrophenyl)urea with tetramethylammonium chloride","","- C17 H22 Cl N5 O5 -","- C17 H22 Cl N5 O5 -","- C68 H88 Cl4 N20 O20 -","4","1","","Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.","Systematic experimental charge density analysis of anion receptor complexes.","Physical chemistry chemical physics : PCCP","2014","16","22","10943","10958","10.1039/c3cp54858a","","","0.4859","","","0.071","0.038","","","","0.038","","","","","","1.173","","","","has coordinates","180485","2020-10-21","18:00:00",""
"7215471","9.602","0.003","10.807","0.003","12.433","0.004","109.859","0.005","96.598","0.003","103.537","0.0005","1152.7","0.6","100","","100","2","","","","","","","","4","P -1","-P 1","2","","1,3-bis(3,5-dinitrophenyl)urea with tetramethylacetate","","- C19 H23 N7 O11 -","- C19 H23 N7 O11 -","- C38 H46 N14 O22 -","2","1","","Kirby, Isabelle L.; Brightwell, Mark; Pitak, Mateusz B.; Wilson, Claire; Coles, Simon J.; Gale, Philip A.","Systematic experimental charge density analysis of anion receptor complexes.","Physical chemistry chemical physics : PCCP","2014","16","22","10943","10958","10.1039/c3cp54858a","","","0.6889","","","0.054","0.04","","","","0.046","","","","","","1.62","","","","has coordinates","180485","2020-10-21","18:00:00",""
"7215684","9.434668","0.000279","9.434669","0.000279","6.8893","0.00021","90","","90","","120","","531.08","0.03","298","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca9.921 O26 P6 Sr0.079 -","- Ca9.918 O26 P6 Sr0.082 -","- Ca9.918 O26 P6 Sr0.082 -","1","0.0833333","","Terra, Joice; Dourado, Erico Rodrigues; Eon, Jean-Guillaume; Ellis, Donald E.; Gonzalez, Gabriela; Rossi, Alexandre Malta","The structure of strontium-doped hydroxyapatite: an experimental and theoretical study.","Physical chemistry chemical physics : PCCP","2009","11","3","568","577","10.1039/b802841a","powder diffraction","","0.13845","synchrotron","","","","","","","","","2.1246","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215685","9.452039","0.000276","9.452039","0.000276","6.904128","0.000208","90","","90","","120","","534.18","0.03","298","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca9.569 O26 P6 Sr0.431 -","- Ca9.566 O26 P6 Sr0.434 -","- Ca9.566 O26 P6 Sr0.434 -","1","0.0833333","","Terra, Joice; Dourado, Erico Rodrigues; Eon, Jean-Guillaume; Ellis, Donald E.; Gonzalez, Gabriela; Rossi, Alexandre Malta","The structure of strontium-doped hydroxyapatite: an experimental and theoretical study.","Physical chemistry chemical physics : PCCP","2009","11","3","568","577","10.1039/b802841a","powder diffraction","","0.13845","synchrotron","","","","","","","","","1.9122","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215686","9.48686","0.000238","9.48686","0.000238","6.941954","0.000181","90","","90","","120","","541.07","0.02","298","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca8.542 O26 P6 Sr1.458 -","- Ca8.546 O26 P6 Sr1.454 -","- Ca8.546 O26 P6 Sr1.454 -","1","0.0833333","","Terra, Joice; Dourado, Erico Rodrigues; Eon, Jean-Guillaume; Ellis, Donald E.; Gonzalez, Gabriela; Rossi, Alexandre Malta","The structure of strontium-doped hydroxyapatite: an experimental and theoretical study.","Physical chemistry chemical physics : PCCP","2009","11","3","568","577","10.1039/b802841a","powder diffraction","","0.13845","synchrotron","","","","","","","","","2.0634","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215687","9.470575","0.000243","9.470575","0.000243","6.92324","0.000185","90","","90","","120","","537.77","0.02","298","","","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca9.045 O26 P6 Sr0.955 -","- Ca9.048 O26 P6 Sr0.952 -","- Ca9.048 O26 P6 Sr0.952 -","1","0.0833333","","Terra, Joice; Dourado, Erico Rodrigues; Eon, Jean-Guillaume; Ellis, Donald E.; Gonzalez, Gabriela; Rossi, Alexandre Malta","The structure of strontium-doped hydroxyapatite: an experimental and theoretical study.","Physical chemistry chemical physics : PCCP","2009","11","3","568","577","10.1039/b802841a","powder diffraction","","0.13845","synchrotron","","","","","","","","","1.8913","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215770","8.63283","0.00015","8.86281","0.00012","10.25772","0.00013","87.4723","0.0011","78.8034","0.0013","66.0794","0.0015","703.24","0.02","100","0.2","100","0.2","","","","","","","","4","P -1","-P 1","2","EMImTDI","1-Ethyl-3-methylimidazolium 4,5-dicyano-2-(trifluoromethyl)imidazole","","- C12 H11 F3 N6 -","- C12 H11 F3 N6 -","- C24 H22 F6 N12 -","2","1","","Niedzicki, Leszek; Karpierz, Ewelina; Zawadzki, Maciej; Dranka, Maciej; Kasprzyk, Marta; Zalewska, Aldona; Marcinek, Marek; Zachara, Janusz; Domańska, Urszula; Wieczorek, Władysław","Lithium cation conducting TDI anion-based ionic liquids.","Physical chemistry chemical physics : PCCP","2014","16","23","11417","11425","10.1039/c3cp55354j","","x-ray","0.7107","MoKα","","0.0421","0.0408","","","0.1078","0.109","","","","","","1.026","","","","has coordinates","180488","2020-10-21","18:00:00",""
"7215771","8.28368","0.00013","11.45842","0.00018","12.57923","0.0002","74.9663","0.0014","77.5238","0.0013","78.6965","0.0013","1113.42","0.03","100","","100","","","","","","","","","5","P -1","-P 1","2","PMImLiTDI","","","- C19 H13 F6 Li N10 -","- C19 H13 F6 Li N10 -","- C38 H26 F12 Li2 N20 -","2","1","","Niedzicki, Leszek; Karpierz, Ewelina; Zawadzki, Maciej; Dranka, Maciej; Kasprzyk, Marta; Zalewska, Aldona; Marcinek, Marek; Zachara, Janusz; Domańska, Urszula; Wieczorek, Władysław","Lithium cation conducting TDI anion-based ionic liquids.","Physical chemistry chemical physics : PCCP","2014","16","23","11417","11425","10.1039/c3cp55354j","","x-ray","1.5418","CuKα","","0.0285","0.0275","","","0.0704","0.0711","","","","","","1.046","","","","has coordinates","180488","2020-10-21","18:00:00",""
"7215772","8.4241","0.00011","11.66815","0.00017","12.85431","0.00018","73.0547","0.0013","74.4505","0.0012","76.756","0.0012","1148.67","0.03","100.15","","100.15","","","","","","","","","5","P -1","-P 1","2","BMImLiTDI","","","- C20 H15 F6 Li N10 -","- C20 H15 F6 Li N10 -","- C40 H30 F12 Li2 N20 -","2","1","","Niedzicki, Leszek; Karpierz, Ewelina; Zawadzki, Maciej; Dranka, Maciej; Kasprzyk, Marta; Zalewska, Aldona; Marcinek, Marek; Zachara, Janusz; Domańska, Urszula; Wieczorek, Władysław","Lithium cation conducting TDI anion-based ionic liquids.","Physical chemistry chemical physics : PCCP","2014","16","23","11417","11425","10.1039/c3cp55354j","","x-ray","1.5418","CuKα","","0.0303","0.0298","","","0.0718","0.0721","","","","","","1.075","","","","has coordinates","180488","2020-10-21","18:00:00",""
"7215773","12.0355","0.0003","12.7527","0.0004","14.7677","0.001","102.838","0.007","90.637","0.006","96.021","0.007","2196.38","0.19","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","7-((E)-2-(8-butoxy-1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij] quinolin-9-yl)vinyl)-3-((E)-4-(dimethylamino)styryl)-5,5-difluoro-10- (4-iodophenyl)-1,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin- 4-ium-5-uide","","- C49 H56 B F2 I N4 O -","- C49 H56 B F2 I N4 O -","- C98 H112 B2 F4 I2 N8 O2 -","2","1","","Nano, Adela; Retailleau, Pascal; Hagon, Jerry P.; Harriman, Anthony; Ziessel, Raymond","A hybrid bis(amino-styryl) substituted Bodipy dye and its conjugate diacid: synthesis, structure, spectroscopy and quantum chemical calculations.","Physical chemistry chemical physics : PCCP","2014","16","21","10187","10198","10.1039/c3cp55021d","","","1.54187","CuKα","","0.1356","0.0779","","","0.1917","0.241","","","","","","1.025","","","","has coordinates","180488","2020-10-21","18:00:00",""
"7215774","11.669","0.002","15.533","0.003","15.769","0.003","103.638","0.004","101.205","0.004","107.161","0.005","2544.5","0.8","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C55 H69 B I N2 O5 -","- C55 H69 B I N2 O5 -","- C110 H138 B2 I2 N4 O10 -","2","1","","Nano, Adela; Retailleau, Pascal; Hagon, Jerry P.; Harriman, Anthony; Ziessel, Raymond","A hybrid bis(amino-styryl) substituted Bodipy dye and its conjugate diacid: synthesis, structure, spectroscopy and quantum chemical calculations.","Physical chemistry chemical physics : PCCP","2014","16","21","10187","10198","10.1039/c3cp55021d","","","0.7107","MoKα","","0.1015","0.0803","","","0.2098","0.2364","","","","","","1.077","","","","has coordinates,has disorder","180488","2020-10-21","18:00:00",""
"7216130","18.429","0.0008","18.1729","0.0013","15.0366","0.0008","90","","90","","90","","5035.9","0.5","100","2","100","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.0571","0.0409","","","0.0942","0.1006","","","","","","1.052","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216131","18.4633","0.0008","18.1906","0.0006","15.0501","0.0007","90","","90","","90","","5054.7","0.4","80","2","80","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.0617","0.0439","","","0.1057","0.1169","","","","","","1.031","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216132","18.4939","0.0008","18.2041","0.0006","15.0446","0.0007","90","","90","","90","","5065","0.4","130","2","130","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.0644","0.0432","","","0.1015","0.1141","","","","","","1.012","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216133","18.5461","0.0008","18.2325","0.0006","15.0393","0.0007","90","","90","","90","","5085.4","0.4","180","2","180","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.067","0.0424","","","0.098","0.1117","","","","","","1.016","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216134","18.599","0.0007","18.265","0.0006","15.0367","0.0007","90","","90","","90","","5108.1","0.3","230","2","230","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.0767","0.0424","","","0.0934","0.1105","","","","","","1.002","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216135","18.6446","0.0007","18.2957","0.0006","15.0193","0.0007","90","","90","","90","","5123.3","0.3","280","2","280","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.0914","0.0489","","","0.1179","0.1397","","","","","","1.046","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216136","18.704","0.0015","18.303","0.0012","14.9839","0.0013","90","","90","","90","","5129.6","0.7","330","2","330","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.1128","0.0639","","","0.1745","0.2097","","","","","","1.03","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216137","18.7596","0.0017","18.3558","0.0013","14.9944","0.0015","90","","90","","90","","5163.3","0.8","380","2","380","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.1487","0.0796","","","0.2336","0.2915","","","","","","1.047","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216138","18.81","0.002","18.4239","0.0018","15.008","0.002","90","","90","","90","","5201.1","1","430","2","430","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.176","0.0831","","","0.2351","0.3047","","","","","","1.018","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216139","18.833","0.004","18.483","0.004","14.978","0.004","90","","90","","90","","5214","2","480","2","480","2","","","","","","","","3","P n m a","-P 2ac 2n","62","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct","","- C87 H36 N2 -","- C87 H36 N2 -","- C348 H144 N8 -","4","0.5","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.2133","0.0807","","","0.2499","0.3476","","","","","","0.986","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216140","12.6739","0.0015","14.0712","0.0016","19.438","0.002","102.258","0.003","97.661","0.003","104.351","0.003","3217.9","0.6","130","2","130","2","","","","","","","","4","P -1","-P 1","2","IDipp-C60, (CNPT)2","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct, chloronaphthalene (two molecules) solvate","","- C107 H50 Cl2 N2 -","- C107 H50 Cl2 N2 -","- C214 H100 Cl4 N4 -","2","1","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.2005","0.149","","","0.4171","0.4644","","","","","","1.736","","","","has coordinates,has disorder","180492","2020-10-21","18:00:00",""
"7216141","14.519","0.0008","19.3733","0.0011","22","0.0013","90","","93.887","0.001","90","","6173.9","0.6","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","IDipp-C60","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct, toluene (two molecules) solvate","","- C101 H52 N2 -","- C101 H52 N2 -","- C404 H208 N8 -","4","1","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.0752","0.0519","","","0.1291","0.1437","","","","","","1.026","","","","has coordinates,has disorder","180492","2020-10-21","18:00:00",""
"7216142","12.6739","0.0015","14.0712","0.0016","19.438","0.002","102.258","0.003","97.661","0.003","104.351","0.003","3217.9","0.6","130","2","130","2","","","","","","","","4","P -1","-P 1","2","IDipp-C60, (CNPT)2","1,3-bis(diisopropylphenyl)imidazol-2-ylidene-C60 adduct, chloronaphthalene (two molecules) solvate","","- C107 H50 Cl2 N2 -","- C107 H50 Cl2 N2 -","- C214 H100 Cl4 N4 -","2","1","","Lorbach, Andreas; Maverick, Emily; Carreras, Abel; Alemany, Pere; Wu, Guang; Garcia-Garibay, Miguel A; Bazan, Guillermo C.","A fullerene-carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator.","Physical chemistry chemical physics : PCCP","2014","16","25","12980","12986","10.1039/c4cp01036a","","","0.71073","MoKα","","0.154","0.1063","","","0.287","0.3338","","","","","","1.061","","","","has coordinates,has disorder","180492","2020-10-21","18:00:00",""
"7216143","15.8154","0.0002","8.8922","0.0001","18.4302","0.0002","90","","98.393","0.001","90","","2564.15","0.05","296","2","296","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C15 H18 La2 N6 O18 -","- C15 H10 La2 N6 O18 -","- C60 H40 La8 N24 O72 -","4","1","","Rodrigues, Carime V.; Luz, Leonis L.; Dutra, José Diogo L; Junior, Severino A.; Malta, Oscar L.; Gatto, Claudia C.; Streit, Huayna C.; Freire, Ricardo O.; Wickleder, Claudia; Rodrigues, Marcelo Oliveira","Unusual photoluminescence properties of the 3D mixed-lanthanide-organic frameworks induced by dimeric structures: a theoretical and experimental approach.","Physical chemistry chemical physics : PCCP","2014","16","28","14858","14866","10.1039/c4cp00405a","","","0.71073","MoKα","","0.0292","0.0271","","","0.0538","0.055","","","","","","1.029","","","","has coordinates","211196","2020-10-21","18:00:00",""
"7216144","8.3581","0.0007","19.1124","0.0017","12.87","0.0011","90","","98.448","0.002","90","","2033.6","0.3","102","2","102.58","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H28 Br4 N4 -","- C13 H28 Br4 N4 -","- C52 H112 Br16 N16 -","4","1","","Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory","Halogen bonding of electrophilic bromocarbons with pseudohalide anions.","Physical chemistry chemical physics : PCCP","2014","16","25","12968","12979","10.1039/c4cp00976b","","","0.71073","MOKα","","0.0468","0.0358","","","0.0769","0.0811","","","","","","1.091","","","","has coordinates,has disorder","180492","2020-10-21","18:00:00",""
"7216145","8.3579","0.0005","19.0038","0.0011","12.9329","0.0007","90","","98.504","0.002","90","","2031.6","0.2","100","2","100.01","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H28 Br4 N2 O -","- C14 H28 Br4 N2 O -","- C56 H112 Br16 N8 O4 -","4","1","","Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory","Halogen bonding of electrophilic bromocarbons with pseudohalide anions.","Physical chemistry chemical physics : PCCP","2014","16","25","12968","12979","10.1039/c4cp00976b","","","1.54178","CuKα","","0.0283","0.0283","","","0.0723","0.0723","","","","","","1.284","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216146","7.8335","0.0005","36.215","0.002","12.8318","0.0008","90","","91.767","0.003","90","","3638.5","0.4","100","2","99.95","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C27 H56 Br4 N4 S2 -","- C27 H56 Br4 N4 S2 -","- C108 H224 Br16 N16 S8 -","4","1","","Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory","Halogen bonding of electrophilic bromocarbons with pseudohalide anions.","Physical chemistry chemical physics : PCCP","2014","16","25","12968","12979","10.1039/c4cp00976b","","","0.71073","MoKα","","0.0974","0.0398","","","0.0766","0.1002","","","","","","0.834","","","","has coordinates,has disorder","180492","2020-10-21","18:00:00",""
"7216147","8.3003","0.0004","18.9573","0.001","12.948","0.0006","90","","98.635","0.002","90","","2014.29","0.17","100","2","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H28 Br3 N3 O3 -","- C14 H28 Br3 N3 O3 -","- C56 H112 Br12 N12 O12 -","4","1","","Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory","Halogen bonding of electrophilic bromocarbons with pseudohalide anions.","Physical chemistry chemical physics : PCCP","2014","16","25","12968","12979","10.1039/c4cp00976b","","","0.71073","MoKα","","0.0291","0.022","","","0.0467","0.0488","","","","","","1.036","","","","has coordinates","180492","2020-10-21","18:00:00",""
"7216148","10.0945","0.0003","11.5019","0.0004","31.8838","0.0011","90","","98.4293","0.0013","90","","3661.9","0.2","100","2","100.03","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C28 H58 Br3 N5 O S2 -","- C28 H58 Br3 N5 O S2 -","- C112 H232 Br12 N20 O4 S8 -","4","1","","Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory","Halogen bonding of electrophilic bromocarbons with pseudohalide anions.","Physical chemistry chemical physics : PCCP","2014","16","25","12968","12979","10.1039/c4cp00976b","","","1.54178","CuKα","","0.0301","0.0288","","","0.0747","0.0759","","","","","","1.043","","","","has coordinates,has disorder","180492","2020-10-21","18:00:00",""
"7216252","13.467","0.008","20.219","0.011","19.994","0.011","90","","90.088","0.008","90","","5444","5","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C8 O48 Si24 -","- C8 O48 Si24 -","- C32 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1345","0.0498","","","0.1125","0.1347","","","","","","0.835","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216253","13.33","0.03","20.04","0.04","19.81","0.04","90","","89.97","0.04","90","","5292","19","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7.1 H0 O48 Si24 -","- C7.132 O48 Si24 -","- C28.528 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1506","0.055","","","0.1114","0.1353","","","","","","0.835","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216254","13.549","0.004","20.223","0.006","20.059","0.006","90","","90.103","0.004","90","","5496","3","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4.4 H0 O48 Si24 -","- C4.428 O48 Si24 -","- C17.712 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1353","0.0486","","","0.1409","0.1682","","","","","","0.887","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216255","13.435","0.019","20.16","0.03","19.9","0.03","90","","90","0.04","90","","5390","14","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H0 O48 Si24 -","- C10 O48 Si24 -","- C40 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1269","0.052","","","0.1144","0.1336","","","","","","0.821","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216256","13.418","0.005","20.131","0.007","19.924","0.007","90","","90.06","0.013","90","","5382","3","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C8 O48 Si24 -","- C8 O48 Si24 -","- C32 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1245","0.0506","","","0.1171","0.1337","","","","","","0.925","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7216257","13.534","0.003","20.319","0.005","20.104","0.005","90","","90.045","0.004","90","","5529","2","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 O48 Si24 -","- C12 O48 Si24 -","- C48 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.0593","0.0455","","","0.1362","0.1449","","","","","","1.003","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216258","13.47","0.02","20.19","0.01","19.98","0.007","90","","90.02","0.007","90","","5434","9","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 O48 Si24 -","- C10 O48 Si24 -","- C40 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1371","0.0492","","","0.106","0.1281","","","","","","0.82","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216259","13.465","0.007","20.177","0.011","19.962","0.011","90","","90.052","0.006","90","","5423","5","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C7.6 H0 O48 Si24 -","- C7.596 O48 Si24 -","- C30.384 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1043","0.0464","","","0.1244","0.1404","","","","","","0.92","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216260","13.455","0.003","20.19","0.004","19.95","0.004","90","","90.16","0.03","90","","5419.5","1.9","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C4.4 O48 Si24 -","- C4.396 O48 Si24 -","- C17.584 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1963","0.0525","","","0.0983","0.1281","","","","","","0.738","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216261","13.375","0.017","20.13","0.02","19.9","0.02","90","","90.1","0.03","90","","5358","10","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C O48 Si24 -","- C0.976 O48 Si24 -","- C3.904 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1164","0.0534","","","0.1119","0.128","","","","","","0.862","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7216262","13.465","0.006","20.16","0.009","19.99","0.009","90","","89.983","0.008","90","","5426","4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C3 H0 O48 Si24 -","- C3.048 O48 Si24 -","- C12.192 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1217","0.0484","","","0.1365","0.1605","","","","","","0.874","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216263","13.29","0.02","20.02","0.03","19.79","0.03","90","","90.04","0.03","90","","5265","14","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C1.3 H0 O48 Si24 -","- C1.305 O48 Si24 -","- C5.22 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1203","0.0549","","","0.1102","0.1273","","","","","","0.872","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216264","13.462","0.006","20.198","0.008","19.99","0.009","90","","90.091","0.012","90","","5435","4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C3.6 O48 Si24 -","- C3.592 O48 Si24 -","- C14.368 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1646","0.0555","","","0.1356","0.1593","","","","","","0.942","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216265","13.517","0.006","20.307","0.01","20.071","0.009","90","","89.998","0.006","90","","5509","4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C4 O48 Si24 -","- C4.02 O48 Si24 -","- C16.08 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.0501","0.0416","","","0.1302","0.1357","","","","","","1.069","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216266","13.431","0.006","20.148","0.008","19.921","0.009","90","","90.116","0.012","90","","5391","4","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C5 O48 Si24 -","- C5 O48 Si24 -","- C20 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1623","0.0594","","","0.1484","0.1791","","","","","","0.975","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216267","13.448","0.009","20.156","0.014","19.971","0.014","90","","89.962","0.007","90","","5413","6","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4.5 H0 O48 Si24 -","- C4.532 O48 Si24 -","- C18.128 O192 Si96 -","4","1","","Fujiyama, Shinjiro; Seino, Shintaro; Kamiya, Natsumi; Nishi, Koji; Yoza, Kenji; Yokomori, Yoshinobu","Adsorption structures of non-aromatic hydrocarbons on silicalite-1 using the single-crystal X-ray diffraction method.","Physical chemistry chemical physics : PCCP","2014","16","30","15839","15845","10.1039/c4cp01860e","","","0.71073","MoKα","","0.1332","0.0513","","","0.1423","0.1649","","","","","","0.887","","","","has coordinates,has disorder","180493","2020-10-21","18:00:00",""
"7216694","10.2704","0.0004","10.7807","0.0005","11.5645","0.0006","73.454","0.001","84.803","0.002","62.697","0.001","1089.47","0.09","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H24 B F2 N3 O -","- C26 H24 B F2 N3 O -","- C52 H48 B2 F4 N6 O2 -","2","1","","Pan, Zhong-Hua; Zhou, Jing-Wei; Luo, Geng-Geng","Experimental and theoretical study of enol-keto prototropic tautomerism and photophysics of azomethine-BODIPY dyads.","Physical chemistry chemical physics : PCCP","2014","16","30","16290","16301","10.1039/c4cp02151g","","","0.71073","MoKα","","0.0749","0.0408","","","0.1139","0.1688","","","","","","1.188","","","","has coordinates","180497","2020-10-21","18:00:00",""
"7216695","9.2908","0.0007","10.8702","0.0008","13.9066","0.0012","102.09","0.007","94.075","0.007","114.538","0.007","1229.41","0.19","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C30 H26 B F2 N3 O -","- C30 H26 B F2 N3 O -","- C60 H52 B2 F4 N6 O2 -","2","1","","Pan, Zhong-Hua; Zhou, Jing-Wei; Luo, Geng-Geng","Experimental and theoretical study of enol-keto prototropic tautomerism and photophysics of azomethine-BODIPY dyads.","Physical chemistry chemical physics : PCCP","2014","16","30","16290","16301","10.1039/c4cp02151g","","","0.71073","MoKα","","0.0556","0.0397","","","0.0969","0.1045","","","","","","1.027","","","","has coordinates","180497","2020-10-21","18:00:00",""
"7216763","6.1664","0.0003","23.5787","0.0009","20.6871","0.0007","90","","99.961","0.001","90","","2962.5","0.2","223","","223","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C33 H36 N2 O3 -","- C33 H36 N2 O3 -","- C132 H144 N8 O12 -","4","1","","Cole, Jacqueline M.; Low, Kian Sing; Ozoe, Hiroaki; Stathi, Panagiota; Kitamura, Chitoshi; Kurata, Hiroyuki; Rudolf, Petra; Kawase, Takeshi","Data mining with molecular design rules identifies new class of dyes for dye-sensitised solar cells.","Physical chemistry chemical physics : PCCP","2014","16","48","26684","26690","10.1039/c4cp02645d","","x-ray","0.71073","MoKα","","0.1492","0.0823","","","0.2219","0.3128","","","","","","1.136","","","","has coordinates","180498","2020-10-21","18:00:00",""
"7216779","15.5703","0.0004","26.9767","0.0007","25.2494","0.0007","90","","96.332","0.001","90","","10540.9","0.5","90","","90","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C72 H128 Fe2 N4 O44 Ti17 -","- C72 H128 Fe2 N4 O44 Ti17 -","- C288 H512 Fe8 N16 O176 Ti68 -","4","1","","Jarzembska, Katarzyna N.; Chen, Yang; Nasca, Justin N.; Trzop, Elżbieta; Watson, David F.; Coppens, Philip","Relating structure and photoelectrochemical properties: electron injection by structurally and theoretically characterized transition metal-doped phenanthroline-polyoxotitanate nanoparticles.","Physical chemistry chemical physics : PCCP","2014","16","30","15792","15795","10.1039/c4cp02509a","","","0.71073","MoKα","","0.1357","0.065","","","0.0782","0.0881","","","","2.28","2.28","1.77","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7217009","16.821","0.0006","16.821","0.0006","55.396","0.002","90","","90","","120","","13574.2","0.8","140","2","140","2","","","","","","","synthesis","6","R -3 c :H","-R 3 2""c","167","[Fe3La(tea)2(dpm)6]","","","- C78 H138 Fe3 La N2 O18 -","- C78 H138 Fe3 La N2 O18 -","- C468 H828 Fe18 La6 N12 O108 -","6","0.166667","","Rigamonti, Luca; Cornia, Andrea; Nava, Andrea; Perfetti, Mauro; Boulon, Marie-Emmanuelle; Barra, Anne-Laure; Zhong, Xiaoliang; Park, Kyungwha; Sessoli, Roberta","Mapping of single-site magnetic anisotropy tensors in weakly coupled spin clusters by torque magnetometry.","Physical chemistry chemical physics : PCCP","2014","16","32","17220","17230","10.1039/c4cp02462a","","","0.71073","MoKα","","0.0477","0.0375","","","0.101","0.1101","","","","","","1.075","","","","has coordinates,has disorder","180501","2020-10-21","18:00:00",""
"7217125","7.7124","0.0004","8.9272","0.0004","14.9003","0.0007","90","","97.869","0.003","90","","1016.23","0.08","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H12 N2 O2 -","- C11 H12 N2 O2 -","- C44 H48 N8 O8 -","4","1","","Majhi, Debashis; Das, Sudhir Kumar; Sahu, Prabhat Kumar; Pratik, Saied Md; Kumar, Arun; Sarkar, Moloy","Probing the aggregation behavior of 4-aminophthalimide and 4-(N,N-dimethyl) amino-N-methylphthalimide: a combined photophysical, crystallographic, microscopic and theoretical (DFT) study.","Physical chemistry chemical physics : PCCP","2014","16","34","18349","","10.1039/c4cp01912a","","","0.71073","MoKα","","0.0712","0.0531","","","0.1471","0.1591","","","","","","1.042","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7217839","14.2562","0.0001","14.1356","0.0001","14.3787","0.0001","90","","117.825","","90","","2562.57","0.03","100","","100","","","","","","","","Synthesized by the authors. See text","4","P 1 21/n 1","-P 2yn","14","","","","- C34 H27 N3 O2 -","- C34 H27 N3 O2 -","- C136 H108 N12 O8 -","4","1","","Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.","Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.","Physical chemistry chemical physics : PCCP","2014","16","40","22207","22221","10.1039/c4cp02629b","","","1.54178","CuKα","","0.0362","0.036","","","0.0883","0.0884","","","","","","1.057","","","","has coordinates","180509","2020-10-21","18:00:00",""
"7217840","5.6755","0.0002","11.9628","0.0004","16.5633","0.0006","90","","91.632","0.002","90","","1124.11","0.07","150","","150","","","","","","","","Synthesized by the authors. See text","3","P 1 21 1","P 2yb","4","","","","- C30 H21 N5 -","- C30 H21 N5 -","- C60 H42 N10 -","2","1","","Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.","Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.","Physical chemistry chemical physics : PCCP","2014","16","40","22207","22221","10.1039/c4cp02629b","","","1.54178","CuKα","","0.1853","0.179","","","0.3067","0.3091","","","","","","1.034","","","","has coordinates","180509","2020-10-21","18:00:00",""
"7217841","20.1555","0.0002","9.6757","0.0001","25.46","0.0003","90","","100.668","0.001","90","","4879.36","0.09","100","","100","","","","","","","","Synthesized by the authors. See text","4","P 1 c 1","P -2yc","7","","","","- C33 H25 N3 O2 -","- C33 H25 N3 O2 -","- C264 H200 N24 O16 -","8","4","","Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.","Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.","Physical chemistry chemical physics : PCCP","2014","16","40","22207","22221","10.1039/c4cp02629b","","","1.54178","CuKα","","0.0531","0.0461","","","0.1183","0.1241","","","","","","1.034","","","","has coordinates,has disorder","180509","2020-10-21","18:00:00",""
"7217842","11.3385","0.0006","13.9762","0.0007","15.3735","0.0008","90","","97.732","0.002","90","","2414.1","0.2","100","","100","","","","","","","","Synthesized by the authors. See text","4","P 1 21/c 1","-P 2ybc","14","","","","- C32 H24 N4 O -","- C32 H24 N4 O -","- C128 H96 N16 O4 -","4","1","","Bessette, André; Cibian, Mihaela; Bélanger, Francis; Désilets, Denis; Hanan, Garry S.","Introducing asymmetry in tetradentate azadipyrromethene chromophores: a systematic study of the impact on electronic and photophysical properties.","Physical chemistry chemical physics : PCCP","2014","16","40","22207","22221","10.1039/c4cp02629b","","","1.54178","CuKα","","0.039","0.036","","","0.0955","0.0984","","","","","","1.019","","","","has coordinates","180509","2020-10-21","18:00:00",""
"7217843","8.972","0.003","7.295","0.003","24.757","0.01","90","","96.902","0.007","90","","1608.6","1.1","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 F N O3 -","- C20 H14 F N O3 -","- C80 H56 F4 N4 O12 -","4","1","","Mukherjee, Sanjoy; Thilagar, Pakkirisamy","Fine-tuning solid-state luminescence in NPIs (1,8-naphthalimides): impact of the molecular environment and cumulative interactions.","Physical chemistry chemical physics : PCCP","2014","16","38","20866","20877","10.1039/c4cp02071e","","","0.71073","MoKα","","0.0874","0.0588","","","0.1392","0.1558","","","","","","1.113","","","","has coordinates","180509","2020-10-21","18:00:00",""
"7217844","9.008","0.007","7.848","0.006","24.086","0.019","90","","100.229","0.013","90","","1676","2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 Br N O3 -","- C20 H14 Br N O3 -","- C80 H56 Br4 N4 O12 -","4","1","","Mukherjee, Sanjoy; Thilagar, Pakkirisamy","Fine-tuning solid-state luminescence in NPIs (1,8-naphthalimides): impact of the molecular environment and cumulative interactions.","Physical chemistry chemical physics : PCCP","2014","16","38","20866","20877","10.1039/c4cp02071e","","","0.71073","MoKα","","0.1291","0.0652","","","0.1558","0.1889","","","","","","0.954","","","","has coordinates","180509","2020-10-21","18:00:00",""
"7217845","13.916","0.005","11.329","0.004","10.53","0.004","90","","98.067","0.007","90","","1643.7","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 N2 O5 -","- C20 H14 N2 O5 -","- C80 H56 N8 O20 -","4","1","","Mukherjee, Sanjoy; Thilagar, Pakkirisamy","Fine-tuning solid-state luminescence in NPIs (1,8-naphthalimides): impact of the molecular environment and cumulative interactions.","Physical chemistry chemical physics : PCCP","2014","16","38","20866","20877","10.1039/c4cp02071e","","","0.71073","MoKα","","0.11","0.0579","","","0.1161","0.1397","","","","","","1.046","","","","has coordinates","180509","2020-10-21","18:00:00",""
"7217888","23.361","0.002","23.361","0.002","12.248","0.002","90","","90","","90","","6684.2","1.4","100","3","100","3","","","","","","","","4","P -4","P -4","81","","","","- C19 H94 N O33.7 -","- C19.128 H79.4232 N1.008 O33.6752 -","- C95.64 H397.116 N5.04 O168.376 -","5","1.25","","Muromachi, Sanehiro; Abe, Toru; Yamamoto, Yoshitaka; Takeya, Satoshi","Hydration structures of lactic acid: characterization of the ionic clathrate hydrate formed with a biological organic acid anion.","Physical chemistry chemical physics : PCCP","2014","16","39","21467","21472","10.1039/c4cp03444a","","","0.7107","MoKα","","0.0933","0.0792","","","0.213","0.2231","","","","","","1.057","","","","has coordinates,has disorder","180509","2020-10-21","18:00:00",""
"7217900","14.1492","0.0011","14.633","0.003","18.3617","0.0015","90","","92.289","0.007","90","","3798.7","0.9","293","2","293","2","","","","","","","synthesis as described","6","P 1 21/c 1","-P 2ybc","14","","","","- C44 H36 F6 Ir N4 P -","- C44 H36 F6 Ir N4 P -","- C176 H144 F24 Ir4 N16 P4 -","4","1","","Fan, Shengqiang; Zong, Xu; Shaw, Paul E.; Wang, Xin; Geng, Yan; Smith, Arthur R. G.; Burn, Paul L.; Wang, Lianzhou; Lo, Shih-Chun","Energetic requirements of iridium(iii) complex based photosensitisers in photocatalytic hydrogen generation.","Physical chemistry chemical physics : PCCP","2014","16","39","21577","21585","10.1039/c4cp02997f","","x-ray","0.71073","MoKα","","0.1136","0.056","","","0.109","0.1209","","","","","","0.884","","","","has coordinates,has disorder","180510","2020-10-21","18:00:00",""
"7218036","6.0187","0.0003","5.3451","0.0003","9.9651","0.0004","90","","92.604","0.002","90","","320.25","0.03","90","2","90","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2,5-dichloro 1,4-benzoquinone","","","- C6 H2 Cl2 O2 -","- C6 H2 Cl2 O2 -","- C12 H4 Cl4 O4 -","2","0.5","","Vijaya Pandiyan, B.; Deepa, P.; Kolandaivel, P.","On the nature of non-covalent interactions in isomers of 2,5-dichloro-1,4-benzoquinone dimers - ground- and excited-state properties.","Physical chemistry chemical physics : PCCP","2014","16","37","19928","19940","10.1039/c4cp02484b","","x-ray","0.71073","MoKα","","0.0157","0.0116","","","","0.016","","","","","","1.003","","","","has coordinates","180511","2020-10-21","18:00:00",""
"7218072","9.7465","0.0002","14.0652","0.0004","15.5029","0.0004","90","","93.217","0.001","90","","2121.89","0.09","113","","113","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tetrabutylphosphonium hexafluorophosphate","","","- C16 H36 F6 P2 -","- C16 H36 F6 P2 -","- C64 H144 F24 P8 -","4","1","","Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko","The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).","Physical chemistry chemical physics : PCCP","2014","16","43","23616","23626","10.1039/c4cp03391d","","","0.71073","MoKα","","0.0435","0.0398","","","0.1041","0.1065","","","","","","1.06","","","","has coordinates","180511","2020-10-21","18:00:00",""
"7218073","9.8567","0.0012","14.1385","0.0017","15.777","0.002","90","","92.422","0.003","90","","2196.7","0.5","243","","243","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tetrabutylphosphonium hexafluorophosphate","","","- C16 H36 F6 P2 -","- C16 H36 F5.98 P2 -","- C64 H144 F23.92 P8 -","4","1","","Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko","The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).","Physical chemistry chemical physics : PCCP","2014","16","43","23616","23626","10.1039/c4cp03391d","","","0.71073","MoKα","","0.0849","0.0624","","","0.184","0.2073","","","","","","1.098","","","","has coordinates,has disorder","180511","2020-10-21","18:00:00",""
"7218074","9.9807","0.0009","13.8901","0.0015","16.2367","0.0016","90","","90","","90","","2250.9","0.4","273","","273","","","","","","","","","4","P m c n","-P 2n 2a","62","tetrabutylphosphonium hexafluorophosphate","","","- C16 H36 F6 P2 -","- C16 H36 F6.0008 P2 -","- C64 H144 F24.0032 P8 -","4","0.5","","Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko","The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).","Physical chemistry chemical physics : PCCP","2014","16","43","23616","23626","10.1039/c4cp03391d","","","0.71073","MoKα","","0.1426","0.0951","","","0.3034","0.3493","","","","","","1.137","","","","has coordinates,has disorder","180511","2020-10-21","18:00:00",""
"7218075","15.142","0.017","15.142","0.017","15.142","0.017","90","","90","","90","","3472","7","333","","333","","","","","","","","","3","P m -3 n","-P 4n 2 3","223","tetrabutylphosphonium hexafluorophosphate","","","- C12 F6 P2 -","- C12 F6 P2 -","- C72 F36 P12 -","6","0.125","","Matsumoto, Kazuhiko; Harinaga, Ukyo; Tanaka, Ryo; Koyama, Akira; Hagiwara, Rika; Tsunashima, Katsuhiko","The structural classification of the highly disordered crystal phases of [Nn][BF4], [Nn][PF6], [Pn][BF4], and [Pn][PF6] salts (Nn(+) = tetraalkylammonium and Pn(+) = tetraalkylphosphonium).","Physical chemistry chemical physics : PCCP","2014","16","43","23616","23626","10.1039/c4cp03391d","","","0.71073","MoKα","","0.4106","0.3071","","","0.657","0.7083","","","","","","1.812","","","","has coordinates","180511","2020-10-21","18:00:00",""
"7218080","11.18331","0.00013","12.02706","0.00013","15.06878","0.00016","91.5953","0.0009","91.9937","0.0009","96.6478","0.0009","2010.9","0.04","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C26 H18 B F N2 O -","- C26 H18 B F N2 O -","- C104 H72 B4 F4 N8 O4 -","4","2","","Wesela-Bauman, Grzegorz; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof","Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate.","Physical chemistry chemical physics : PCCP","2014","16","41","22762","22774","10.1039/c4cp02606c","","","0.71073","MoKα","","0.0467","0.042","","0.0789","0.0759","0.0789","","","","","","1","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7218081","12.3765","0.0007","14.9478","0.0009","21.9246","0.0013","90","","90","","90","","4056.1","0.4","100","","100","","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C26 H18 B F N2 O -","- C26 H18 B F N2 O -","- C208 H144 B8 F8 N16 O8 -","8","2","","Wesela-Bauman, Grzegorz; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof","Charge transfer properties of two polymorphs of luminescent (2-fluoro-3-pyridyl)(2,2'-biphenyl)borinic 8-oxyquinolinate.","Physical chemistry chemical physics : PCCP","2014","16","41","22762","22774","10.1039/c4cp02606c","","","0.71073","MoKα","","0.0476","0.0445","","0.1047","0.1031","0.1047","","","","","","0.9997","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7218206","24.7836","0.0017","6.7289","0.0003","20.9423","0.0013","90","","114.264","0.008","90","","3184","0.4","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 B F2 N3 -","- C18 H18 B F2 N3 -","- C144 H144 B8 F16 N24 -","8","2","","Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua","Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.","Physical chemistry chemical physics : PCCP","2014","16","43","23884","23894","10.1039/c4cp03343d","","","0.71073","MoKα","","0.0612","0.0517","","","0.1432","0.1523","","","","","","1.012","","","","has coordinates","182221","2020-10-21","18:00:00",""
"7218207","16.771","0.003","15.274","0.003","7.6839","0.0015","90","","90","","90","","1968.3","0.6","173","2","173","2","","","","","","","","6","C m c m","-C 2c 2","63","","","","- C18 H12 B F2 I2 N3 -","- C18 H12 B F2 I2 N3 -","- C72 H48 B4 F8 I8 N12 -","4","0.25","","Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua","Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.","Physical chemistry chemical physics : PCCP","2014","16","43","23884","23894","10.1039/c4cp03343d","","","0.71073","MoKα","","0.0612","0.0522","","","0.1526","0.1896","","","","","","1.086","","","","has coordinates","180513","2020-10-21","18:00:00",""
"7218208","7.1055","0.0003","12.1329","0.0006","19.1171","0.0007","90","","96.167","0.001","90","","1638.55","0.12","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C18 H18 B F2 N3 -","- C18 H18 B F2 N3 -","- C72 H72 B4 F8 N12 -","4","2","","Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua","Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.","Physical chemistry chemical physics : PCCP","2014","16","43","23884","23894","10.1039/c4cp03343d","","","0.71073","MoKα","","0.1067","0.0608","","","0.1536","0.2339","","","","","","1.165","","","","has coordinates","182221","2020-10-21","18:00:00",""
"7218209","14.3736","0.0011","14.8242","0.0011","14.1707","0.0012","90","","97.653","0.002","90","","2992.6","0.4","293","2","293","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C26 H32 B Cl Co F2 N7 O4 -","- C26 H32 B Cl Co F2 N7 O4 -","- C104 H128 B4 Cl4 Co4 F8 N28 O16 -","4","1","","Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua","Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.","Physical chemistry chemical physics : PCCP","2014","16","43","23884","23894","10.1039/c4cp03343d","","","0.71073","MoKα","","0.121","0.0713","","","0.1824","0.257","","","","","","1.116","","","","has coordinates","180513","2020-10-21","18:00:00",""
"7218210","8.658","0.0003","13.6093","0.0005","30.699","0.0013","90","","92.969","0.001","90","","3612.4","0.2","293","2","293","2","","","","","","","","9","P 1 21/n 1","-P 2yn","14","","","","- C26 H30 B Cl Co F2 I2 N7 O4 -","- C28 H30 B Cl Co F2 I2 N8 O4 -","- C112 H120 B4 Cl4 Co4 F8 I8 N32 O16 -","4","1","","Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua","Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.","Physical chemistry chemical physics : PCCP","2014","16","43","23884","23894","10.1039/c4cp03343d","","","0.71073","MoKα","","0.0864","0.0612","","","0.1669","0.1995","","","","","","1.049","","","","has coordinates","180513","2020-10-21","18:00:00",""
"7218211","32.1886","0.001","13.8873","0.0005","8.432","0.0003","90","","104.759","0.003","90","","3644.8","0.2","173","2","173","2","","","","","","","","8","C 1 2/m 1","-C 2y","12","","","","- C26 H32 B Cl Co F2 N7 O4 -","- C26 H32 B Cl Co F2 N7 O4 -","- C104 H128 B4 Cl4 Co4 F8 N28 O16 -","4","0.5","","Luo, Geng-Geng; Fang, Kai; Wu, Ji-Huai; Dai, Jing-Cao; Zhao, Qing-Hua","Noble-metal-free BODIPY-cobaloxime photocatalysts for visible-light-driven hydrogen production.","Physical chemistry chemical physics : PCCP","2014","16","43","23884","23894","10.1039/c4cp03343d","","","0.71073","MoKα","","0.0588","0.0519","","","0.1618","0.1685","","","","","","1.069","","","","has coordinates","180513","2020-10-21","18:00:00",""
"7218298","10.3685","0.0007","26.786","0.0014","7.3961","0.0006","90","","104.892","0.008","90","","1985.1","0.2","120","2","120","2","","","","","","","Synthetic","4","P 1 21/c 1","-P 2ybc","14","","(E)-2-(4-(2-(anthracen-9-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile","","- C26 H17 N3 O -","- C26 H17 N3 O -","- C104 H68 N12 O4 -","4","1","","Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil","Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives.","Physical chemistry chemical physics : PCCP","2014","16","42","23404","23411","10.1039/c4cp03509g","","x-ray","1.54178","CuKα","","0.1021","0.0505","","","0.1075","0.1325","","","","","","1.04","","","","has coordinates","180513","2020-10-21","18:00:00",""
"7218299","22.424","0.004","15.2492","0.0019","6.8252","0.0013","90","","98.75","","90","","2306.7","0.7","120","2","120","2","","","","","","","Synthetic","5","P 1 21/c 1","-P 2ybc","14","","(E)-2-(3-cyano-5,5-dimethyl-4-(2-(pyren-1-yl)vinyl)furan-2(5H)-ylidene)malononitrile","","- C29 H21 Cl2 N3 O -","- C29 H19 Cl2 N3 O -","- C116 H76 Cl8 N12 O4 -","4","1","","Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil","Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives.","Physical chemistry chemical physics : PCCP","2014","16","42","23404","23411","10.1039/c4cp03509g","","x-ray","1.54178","CuKα","","0.2395","0.2111","","","0.4705","0.4819","","","","","","2.793","","","","has coordinates","180513","2020-10-21","18:00:00",""
"7218597","7.9981","0.0014","15.012","0.003","22.533","0.005","108.53","0.003","99.724","0.003","92.76","0.002","2513.3","0.9","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","","","- C60 H40 B Cl3 F2 N5 O4 S2 -","- C60 H40 B Cl3 F2 N5 O4 S2 -","- C120 H80 B2 Cl6 F4 N10 O8 S4 -","2","1","","Bandi, Venugopal; Gobeze, Habtom B.; Nesterov, Vladimir N.; Karr, Paul A.; D'Souza, Francis","Phenothiazine-azaBODIPY-fullerene supramolecules: syntheses, structural characterization, and photochemical studies.","Physical chemistry chemical physics : PCCP","2014","16","46","25537","25547","10.1039/c4cp03400g","","","0.71073","MoKα","","0.1497","0.0863","","","0.2051","0.2368","","","","","","1.094","","","","has coordinates","180516","2020-10-21","18:00:00",""
"7218677","3.937","0.003","14.488","0.009","5.638","0.004","90","","90","","90","","321.6","0.4","473","2","473","2","","","","","","","","3","C m c 21","C 2c -2","36","","","","- F4 Mg Sr -","- F4 Mg Sr -","- F16 Mg4 Sr4 -","4","0.5","","Yelisseyev, Alexander P.; Jiang, Xingxing; Isaenko, Ludmila I.; Kang, Lei; Bai, Lei; Lin, Zheshuai; Goloshumova, Alina A.; Lobanov, Sergei I.; Naumov, Dmitry Y.","Structures and optical properties of two phases of SrMgF4.","Physical chemistry chemical physics : PCCP","2015","17","1","500","508","10.1039/c4cp04689g","","x-ray","0.71073","MoKα","","0.0522","0.052","","","0.128","0.1283","","","","","","1.104","","","","has coordinates","180517","2020-10-21","18:00:00",""
"7218678","7.4736","0.0005","16.8835","0.0012","7.801","0.0005","90","","105.03","0.002","90","","950.66","0.11","150","2","150","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- F4 Mg Sr -","- F4 Mg Sr -","- F48 Mg12 Sr12 -","12","6","","Yelisseyev, Alexander P.; Jiang, Xingxing; Isaenko, Ludmila I.; Kang, Lei; Bai, Lei; Lin, Zheshuai; Goloshumova, Alina A.; Lobanov, Sergei I.; Naumov, Dmitry Y.","Structures and optical properties of two phases of SrMgF4.","Physical chemistry chemical physics : PCCP","2015","17","1","500","508","10.1039/c4cp04689g","","x-ray","0.71073","MoKα","","0.0321","0.0235","","","0.056","0.0604","","","","","","0.87","","","","has coordinates","180517","2020-10-21","18:00:00",""
"7218686","11.1","0.002","11.164","0.002","13.061","0.002","90.629","0.01","91.51","0.01","111.09","0.02","1509.2","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H40 Cl Er N8 O20 -","- C12 H38 Cl Er N8 O20 -","- C24 H76 Cl2 Er2 N16 O40 -","2","1","","Janicki, Rafał; Mondry, Anna","A new approach to determination of hydration equilibria constants for the case of [Er(EDTA)(H2O)n](-) complexes.","Physical chemistry chemical physics : PCCP","2014","16","48","26823","26831","10.1039/c4cp04093g","","","0.7107","MoKα","","0.018","0.0169","","","0.0495","0.0497","","","","","","1.534","","","","has coordinates","180517","2020-10-21","18:00:00",""
"7218748","8.8404","0.0002","8.9886","0.0003","13.346","0.0004","90","","94.802","0.002","90","","1056.79","0.05","120","","120","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C26 H30 N2 O2 -","- C26 H30 N2 O2 -","- C52 H60 N4 O4 -","2","0.5","","Ravat, Prince; Baumgarten, Martin","""Tschitschibabin type biradicals"": benzenoid or quinoid?","Physical chemistry chemical physics : PCCP","2015","17","2","983","991","10.1039/c4cp03522d","","","0.71073","MoKα","","0.0659","0.0505","","0.0643","0.0579","0.0574","","","","","","1.0718","","","","has coordinates","180518","2020-10-21","18:00:00",""
"7218749","18.1306","0.0008","11.2298","0.0003","17.6135","0.0008","90","","113.427","0.0018","90","","3290.6","0.2","120","","120","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C40 H42 N2 O6 -","- C40 H42 N2 O6 -","- C160 H168 N8 O24 -","4","0.5","","Ravat, Prince; Baumgarten, Martin","""Tschitschibabin type biradicals"": benzenoid or quinoid?","Physical chemistry chemical physics : PCCP","2015","17","2","983","991","10.1039/c4cp03522d","","","0.71073","MoKα","","0.1027","0.0664","","0.1024","0.0947","0.0934","","","","","","0.9132","","","","has coordinates","180518","2020-10-21","18:00:00",""
"7218750","8.6143","0.0005","9.1073","0.0007","11.3382","0.0009","90","","101.959","0.004","90","","870.21","0.11","120","","120","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C10 H13 N O -","- C10 H13 N O -","- C40 H52 N4 O4 -","4","1","","Ravat, Prince; Baumgarten, Martin","""Tschitschibabin type biradicals"": benzenoid or quinoid?","Physical chemistry chemical physics : PCCP","2015","17","2","983","991","10.1039/c4cp03522d","","","0.71073","MoKα","","0.068","0.0577","","0.4001","0.0582","0.0582","","","","","","0.8373","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7218871","8.479","0.0003","12.9948","0.0008","16.2781","0.0011","68.455","0.006","84.347","0.004","73.048","0.004","1595.69","0.17","173","0.4","173","0.4","","","","","","","","3","P -1","-P 1","2","","(E)-2'-(2-(4'-(diphenylamino)-[1,1'-biphenyl]-2-yl)-2-phenylvinyl)-[1,1'-biphenyl]-4-carbonitrile","","- C45 H32 N2 -","- C45 H32 N2 -","- C90 H64 N4 -","2","1","","Li, Jie; Jiang, Yibin; Cheng, Juan; Zhang, Yilin; Su, Huimin; Lam, Jacky W. Y.; Sung, Herman H. Y.; Wong, Kam Sing; Kwok, Hoi Sing; Tang, Ben Zhong","Tuning the singlet-triplet energy gap of AIE luminogens: crystallization-induced room temperature phosphorescence and delay fluorescence, tunable temperature response, highly efficient non-doped organic light-emitting diodes.","Physical chemistry chemical physics : PCCP","2015","17","2","1134","1141","10.1039/c4cp04052j","","x-ray","1.5418","CuKα","","0.0469","0.0411","","","0.1068","0.1117","","","","","","1.005","","","","has coordinates","180519","2020-10-21","18:00:00",""
"7218975","4.8198","0.0001","21.7824","0.0003","9.3616","0.0002","90","","104.264","0.002","90","","952.54","0.03","100","2","100","2","","","","","","","","5","C 1 c 1","C -2yc","9","2-amino-5-nitropyridine:chloroacetic acid","2-amino-5-nitropyridine:chloroacetic acid","","- C7 H8 Cl N3 O4 -","- C7 H8 Cl N3 O4 -","- C28 H32 Cl4 N12 O16 -","4","1","","Sarkar, Sounak; Pavan, Mysore S.; Guru Row, T. N.","Experimental validation of 'pnicogen bonding' in nitrogen by charge density analysis.","Physical chemistry chemical physics : PCCP","2015","17","4","2330","2334","10.1039/c4cp04690k","","","0.71073","MoKα","","0.035","0.025","","","","0.045","","","","","","0.928","","","","has coordinates","180520","2020-10-21","18:00:00",""
"7218994","6.66207","0.00009","17.0552","0.0002","15.01109","0.00019","90","","102.416","0.0013","90","","1665.71","0.04","173","","173","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C11 H26 Cl2 N4 Ni O3 -","- C11 H26 Cl2 N4 Ni O3 -","- C44 H104 Cl8 N16 Ni4 O12 -","4","1","","Neri, Gaia; Walsh, James J.; Wilson, Calum; Reynal, Anna; Lim, Jason Y. C.; Li, Xiaoe; White, Andrew J. P.; Long, Nicholas J.; Durrant, James R.; Cowan, Alexander J.","A functionalised nickel cyclam catalyst for CO2 reduction: electrocatalysis, semiconductor surface immobilisation and light-driven electron transfer.","Physical chemistry chemical physics : PCCP","2015","17","3","1562","1566","10.1039/c4cp04871g","","","1.54184","CuKα","","0.0404","0.0365","","","0.1001","0.1031","","","","","","1.062","","","","has coordinates","180520","2020-10-21","18:00:00",""
"7219026","16.209","0.003","15.443","0.003","16.537","0.003","90","","90","","90","","4139.5","1.3","173","","173","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C13 H26 F3 K O9 S -","- C13 H26 F3 K O9 S -","- C104 H208 F24 K8 O72 S8 -","8","1","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.0534","","","","0.1354","","","","","","1.149","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219027","8.6188","0.0006","16.5613","0.001","14.2025","0.0011","90","","95.439","0.004","90","","2018.1","0.2","173","","173","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C13 H24 F3 K O9 S -","- C13 H24 F3 K O9 S -","- C52 H96 F12 K4 O36 S4 -","4","1","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.0798","","","","0.2249","","","","","","1.073","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219028","7.84","0.003","10.813","0.005","11.426","0.005","90","","90","","90","","968.6","0.7","173","","173","","","","","","","","","6","P n n 2","P 2 -2n","34","","","","- C12 H24 F6 K O6 P -","- C12 H24 F6 K O6 P -","- C24 H48 F12 K2 O12 P2 -","2","0.5","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.054","","","","0.1643","","","","","","1.06","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219029","8.182","0.003","14.222","0.004","7.709","0.003","90","","98.717","0.005","90","","886.7","0.5","173","","173","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H24 K N O6 S -","- C13 H24 K N O6 S -","- C26 H48 K2 N2 O12 S2 -","2","0.5","","Mandai, Toshihiko; Tsuzuki, Seiji; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Pentaglyme-K salt binary mixtures: phase behavior, solvate structures, and physicochemical properties.","Physical chemistry chemical physics : PCCP","2015","17","4","2838","2849","10.1039/c4cp05017g","","","0.71075","MoKα","","","0.0473","","","","0.1252","","","","","","1.125","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219056","9.85327","0.00019","11.5888","0.0003","34.7326","0.0007","90","","95.691","0.002","90","","3946.48","0.15","120","2","120","2","","","","","","","Synthetic","3","P 1 21/n 1","-P 2yn","14","","N1,N1'-(buta-1,3-diyne-1,4-diylbis(4,1-phenylene))bis (N1-(4-(dimethylamino)phenyl)-N4,N4-dimethylbenzene-1,4-diamine)","","- C48 H48 N6 -","- C48 H48 N6 -","- C192 H192 N24 -","4","1","","Abate, Antonio; Planells, Miquel; Hollman, Derek J.; Barthi, Vishal; Chand, Suresh; Snaith, Henry J.; Robertson, Neil","Hole-transport materials with greatly-differing redox potentials give efficient TiO2-[CH3NH3][PbX3] perovskite solar cells.","Physical chemistry chemical physics : PCCP","2015","17","4","2335","2338","10.1039/c4cp04685d","","x-ray","1.54184","CuKα","","0.0976","0.0621","","","0.1514","0.1717","","","","","","1.038","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219096","6.8141","0.0005","7.9189","0.0008","8.5887","0.0006","90","","90","","90","","463.45","0.07","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0406","0.033","","","0.0751","0.0777","","","","","","1.049","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219097","6.797","0.0005","7.9162","0.0008","8.5951","0.0006","90","","90","","90","","462.47","0.07","275","2","275","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0414","0.0341","","","0.0747","0.0769","","","","","","1.085","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219098","6.7737","0.0005","7.917","0.0008","8.5989","0.0005","90","","90","","90","","461.14","0.06","250","2","250","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0389","0.0314","","","0.0701","0.0725","","","","","","1.096","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219099","6.7518","0.0004","7.9135","0.0007","8.6022","0.0005","90","","90","","90","","459.62","0.06","225","2","225","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.035","0.029","","","0.0636","0.0649","","","","","","1.066","","","","has coordinates","180521","2020-10-21","18:00:00",""
"7219100","6.7285","0.0004","7.9107","0.0007","8.6056","0.0005","90","","90","","90","","458.05","0.06","200","2","200","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0342","0.0291","","","0.0672","0.0687","","","","","","1.036","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219101","6.7099","0.0004","7.909","0.0007","8.6098","0.0005","90","","90","","90","","456.91","0.06","175","2","175","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0308","0.0265","","","0.0617","0.0628","","","","","","1.074","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219102","6.6925","0.0004","7.9071","0.0007","8.6136","0.0005","90","","90","","90","","455.82","0.06","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0293","0.0254","","","0.0633","0.0646","","","","","","1.038","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219103","6.6768","0.0004","7.9039","0.0007","8.6154","0.0005","90","","90","","90","","454.66","0.06","125","2","125","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0291","0.026","","","0.0605","0.0612","","","","","","1.076","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219104","6.6605","0.0004","7.9","0.0007","8.617","0.0005","90","","90","","90","","453.41","0.06","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-methylglycine","2-(Methylamino)acetic acid","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0284","0.0252","","","0.0591","0.0601","","","","","","1.093","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219105","14.5652","0.0016","6.8755","0.0006","6.1405","0.0005","90","","90","","90","","614.93","0.1","295","2","295","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.056","0.0402","","","0.0969","0.1036","","","","","","1.051","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219106","14.5609","0.0016","6.8598","0.0006","6.129","0.0005","90","","90","","90","","612.19","0.1","275","2","275","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0575","0.0416","","","0.0966","0.1031","","","","","","1.055","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219107","14.5561","0.0015","6.8446","0.0005","6.1179","0.0005","90","","90","","90","","609.53","0.09","250","2","250","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0563","0.0404","","","0.0956","0.1024","","","","","","1.076","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219108","14.5514","0.0015","6.8288","0.0005","6.1066","0.0005","90","","90","","90","","606.8","0.09","225","2","225","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0537","0.041","","","0.0951","0.0997","","","","","","1.077","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219109","14.5449","0.0014","6.8144","0.0005","6.0963","0.0004","90","","90","","90","","604.23","0.08","200","2","200","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0484","0.0375","","","0.0886","0.0929","","","","","","1.083","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219110","14.5416","0.0013","6.8003","0.0004","6.0871","0.0004","90","","90","","90","","601.94","0.08","175","2","175","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0453","0.0365","","","0.0882","0.0916","","","","","","1.101","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219111","14.5379","0.0013","6.7879","0.0004","6.0772","0.0004","90","","90","","90","","599.71","0.08","150","2","150","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0451","0.0369","","","0.0893","0.0924","","","","","","1.083","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219112","14.534","0.0013","6.777","0.0004","6.0668","0.0004","90","","90","","90","","597.56","0.08","125","2","125","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.045","0.0359","","","0.0876","0.0912","","","","","","1.079","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219113","14.5314","0.0013","6.7663","0.0004","6.0577","0.0004","90","","90","","90","","595.62","0.08","100","2","100","2","","","","","","","","4","P n m a","-P 2ac 2n","62","N,N,N-trimethylglycine","2-(Trimethylamino)acetic acid","","- C5 H11 N O2 -","- C5 H11 N O2 -","- C20 H44 N4 O8 -","4","0.5","","Kapustin, E. A.; Minkov, V. S.; Boldyreva, E. V.","Sarcosine and betaine crystals upon cooling: structural motifs unstable at high pressure become stable at low temperatures.","Physical chemistry chemical physics : PCCP","2015","17","5","3534","3543","10.1039/c4cp05094k","","","0.71073","MoKα","","0.0433","0.0347","","","0.0839","0.0871","","","","","","1.102","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219138","5.151716","0.000065","5.151716","0.000065","11.26442","0.00016","90","","90","","90","","298.96","0.007","300","","300","","","","","","","","","6","I -4","I -4","82","","","","- Ag Er0.02 Li Mo4 O16 Yb1.98 -","- Ag Er0.02 Li Mo4 O16 Yb1.98 -","- Ag Er0.02 Li Mo4 O16 Yb1.98 -","1","0.125","","Cheng, Fangrui; Xia, Zhiguo; Jing, Xiping; Wang, Ziyuan","Li/Ag ratio dependent structure and upconversion photoluminescence of LixAg1-xYb0.99(MoO4)2:0.01Er(3+) phosphors.","Physical chemistry chemical physics : PCCP","2015","17","5","3689","3696","10.1039/c4cp03950e","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","0.91","1.993","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7219160","6.8078","0.0013","10.6592","0.0018","10.84","0.002","61.373","0.013","71.958","0.014","84.063","0.014","655.6","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H18 F4 N4 O4 -","- C32 H18 F4 N4 O4 -","- C32 H18 F4 N4 O4 -","1","0.5","","Rudloff, Milan; Ackermann, Kai; Huth, Michael; Jeschke, Harald O.; Tomic, Milan; Valentí, Roser; Wolfram, Benedikt; Bröring, Martin; Bolte, Michael; Chercka, Dennis; Baumgarten, Martin; Müllen, Klaus","Charge transfer tuning by chemical substitution and uniaxial pressure in the organic complex tetramethoxypyrene-tetracyanoquinodimethane.","Physical chemistry chemical physics : PCCP","2015","17","6","4118","4126","10.1039/c4cp04461d","","","0.71073","MoKα","","0.0933","0.0551","","","0.1247","0.1383","","","","","","0.954","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219187","8.0979","0.0004","10.1206","0.0006","20.3102","0.0012","78.159","0.004","88.1","0.003","69.662","0.003","1526.23","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","6b.Br","","- C29 H48 Br N5 O3 -","- C29 H48 Br N5 O3 -","- C58 H96 Br2 N10 O6 -","2","1","","Wuckert, Eugen; Harjung, Marc D.; Kapernaum, Nadia; Mueller, Carsten; Frey, Wolfgang; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine","Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts.","Physical chemistry chemical physics : PCCP","2015","17","13","8382","8392","10.1039/c4cp04783d","","","0.71073","MoKα","","0.0682","0.0413","","","0.0856","0.0911","","","","","","1.033","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219188","9.7566","0.0005","9.1438","0.0005","42.575","0.002","90","","91.25","0.003","90","","3797.3","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","6a.Cl","","- C31 H48 Cl7 N5 O2 -","- C31 H48 Cl7 N5 O2 -","- C124 H192 Cl28 N20 O8 -","4","1","","Wuckert, Eugen; Harjung, Marc D.; Kapernaum, Nadia; Mueller, Carsten; Frey, Wolfgang; Baro, Angelika; Giesselmann, Frank; Laschat, Sabine","Photoresponsive ionic liquid crystals based on azobenzene guanidinium salts.","Physical chemistry chemical physics : PCCP","2015","17","13","8382","8392","10.1039/c4cp04783d","","","0.71073","MoKα","","0.0612","0.04","","","0.078","0.0827","","","","","","1.034","","","","has coordinates","180522","2020-10-21","18:00:00",""
"7219328","16.0589","0.0013","13.638","0.0009","18.3496","0.0013","90","","95.258","0.004","90","","4001.9","0.5","100","2","100.1","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C13 H28 Br3 Cl N2 O2 -","- C13 H28 Br3 Cl N2 O2 -","- C104 H224 Br24 Cl8 N16 O16 -","8","2","","Rosokha, Sergiy V.; Traversa, Alfredo","From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.","Physical chemistry chemical physics : PCCP","2015","17","7","4989","4999","10.1039/c4cp05220j","","","0.71073","MoKα","","0.1065","0.0674","","","0.1598","0.175","","","","","","1.093","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219329","33.76","0.03","8.427","0.006","14.421","0.011","90","","90","","90","","4103","6","100","2","99.92","","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C13 H28 Br3 F I N -","- C13 H28 Br3 F I N -","- C104 H224 Br24 F8 I8 N8 -","8","2","","Rosokha, Sergiy V.; Traversa, Alfredo","From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.","Physical chemistry chemical physics : PCCP","2015","17","7","4989","4999","10.1039/c4cp05220j","","","0.71073","MoKα","","0.0343","0.0283","","","0.0578","0.0596","","","","","","1.047","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219330","8.5118","0.0003","18.3083","0.0007","13.3813","0.0005","90","","97.315","0.002","90","","2068.32","0.13","100","2","100.04","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C14 H28 Br3 I N2 -","- C14 H28 Br3 I N2 -","- C56 H112 Br12 I4 N8 -","4","1","","Rosokha, Sergiy V.; Traversa, Alfredo","From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.","Physical chemistry chemical physics : PCCP","2015","17","7","4989","4999","10.1039/c4cp05220j","","","1.54178","CuKα","","0.0256","0.0239","","","0.0611","0.0621","","","","","","1.031","","","","has coordinates","180524","2020-10-21","18:00:00",""
"7219575","8.972","0.003","17.266","0.004","14.26","0.005","90","","94.66","0.03","90","","2201.7","1.2","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C46 H64 O4 S2 -","- C23 H32 O2 S -","- C92 H128 O8 S4 -","4","1","","Colella, L.; Brambilla, L.; Nardone, V.; Parisini, E.; Castiglioni, C.; Bertarelli, C.","Outside rules inside: the role of electron-active substituents in thiophene-based heterophenoquinones.","Physical chemistry chemical physics : PCCP","2015","17","16","10426","10437","10.1039/c4cp05748a","","","1.54178","CuKα","","0.1333","0.0842","","","0.229","0.2643","","","","","","1.084","","","","has coordinates","180526","2020-10-21","18:00:00",""
"7219632","14.6268","0.0002","18.3253","0.0003","15.3798","0.0002","90","","118.011","0.001","90","","3639.5","0.1","273","2","273","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C53 H89 Cl3 N26 O24 -","- C53 H61 Cl3 N26 O24 -","- C106 H122 Cl6 N52 O48 -","2","1","","Xiao, Xin; Gao, Zhong-Zheng; Shan, Cheng-Long; Tao, Zhu; Zhu, Qian-Jiang; Xue, Sai-Feng; Liu, Jing-Xin","Encapsulation of haloalkane 1-(3-chlorophenyl)-4-(3-chloropropyl)-piperazinium in symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril.","Physical chemistry chemical physics : PCCP","2015","17","14","8618","8621","10.1039/c5cp00152h","","","0.71073","MoKα","","0.0881","0.085","","","0.2321","0.2391","","","","","","1.03","","","","has coordinates,has disorder","180527","2020-10-21","18:00:00",""
"7219831","8.3643","0.0017","9.794","0.002","11.596","0.002","79.79","0.03","71.08","0.03","87.2","0.03","884.4","0.3","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H19 B F2 N2 O2 -","- C20 H19 B F2 N2 O2 -","- C40 H38 B2 F4 N4 O4 -","2","1","","Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia","The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.","Physical chemistry chemical physics : PCCP","2015","17","15","9716","9729","10.1039/c5cp00732a","","","0.71073","MoKα","","0.1126","0.0652","","","0.189","0.2612","","","","","","1.195","","","","has coordinates","180529","2020-10-21","18:00:00",""
"7219832","7.747","0.0019","10.414","0.003","14.007","0.003","91.746","0.004","105.965","0.004","91.149","0.005","1085.5","0.5","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H17 B F2 I2 N2 O2 -","- C20 H17 B F2 I2 N2 O2 -","- C40 H34 B2 F4 I4 N4 O4 -","2","1","","Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia","The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.","Physical chemistry chemical physics : PCCP","2015","17","15","9716","9729","10.1039/c5cp00732a","","","0.71073","MoKα","","0.0613","0.0552","","","0.1495","0.1557","","","","","","1.073","","","","has coordinates","180529","2020-10-21","18:00:00",""
"7219833","10.0744","0.0009","10.408","0.001","11.805","0.0011","69.844","0.002","85.884","0.002","68.191","0.002","1076.58","0.17","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C21 H19 B F2 I2 N2 O2 -","- C21 H19 B F2 I2 N2 O2 -","- C42 H38 B2 F4 I4 N4 O4 -","2","1","","Luo, Geng-Geng; Lu, Hui; Zhang, Xiao-Long; Dai, Jing-Cao; Wu, Ji-Huai; Wu, Jia-Jia","The relationship between the boron dipyrromethene (BODIPY) structure and the effectiveness of homogeneous and heterogeneous solar hydrogen-generating systems as well as DSSCs.","Physical chemistry chemical physics : PCCP","2015","17","15","9716","9729","10.1039/c5cp00732a","","","0.71073","MoKα","","0.0276","0.0225","","","0.0513","0.0533","","","","","","1.033","","","","has coordinates","180529","2020-10-21","18:00:00",""
"7219903","10.2342","0.0015","8.024","0.0013","6.3898","0.0009","90","","127.882","0.007","90","","414.15","0.11","296","2","296","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- B5 H3 O11 Sr2 -","- B5 H3 O11 Sr2 -","- B10 H6 O22 Sr4 -","2","0.5","","Zhang, Fangyuan; Zhang, Fangfang; Qun, Jing; Pan, Shilie; Yang, Zhihua; Jia, Dianzeng","Synthesis, characterization and theoretical studies of nonlinear optical crystal Sr2B5O9(OH)·H2O.","Physical chemistry chemical physics : PCCP","2015","17","16","10489","10496","10.1039/c5cp00864f","","","0.71073","MoKα","","0.0183","0.0174","","","0.0387","0.039","","","","","","0.927","","","","has coordinates","180530","2020-10-21","18:00:00",""
"7219973","15.074","0.002","3.9014","0.0004","17.001","0.003","90","","110.532","0.011","90","","936.3","0.2","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","4-methoxy-1-naphtaldehyde","","- C12 H10 O2.4 -","- C12 H10 O2.4 -","- C48 H40 O9.6 -","4","1","","Manolova, Y.; Kurteva, V.; Antonov, L.; Marciniak, H.; Lochbrunner, S.; Crochet, A.; Fromm, K. M.; Kamounah, F. S.; Hansen, P. E.","4-Hydroxy-1-naphthaldehydes: proton transfer or deprotonation.","Physical chemistry chemical physics : PCCP","2015","17","15","10238","10249","10.1039/c5cp00870k","","x-ray","0.71073","MoKα","","0.1244","0.059","","","0.1317","0.1567","","","","","","0.971","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7220032","8.07021","0.0001","19.1975","0.0003","17.7338","0.0002","90","","93.6245","0.0011","90","","2741.96","0.06","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C25 H22 N3 O S6 Yb -","- C25 H22 N3 O S6 Yb -","- C100 H88 N12 O4 S24 Yb4 -","4","1","","Ilichev, Vasily A.; Pushkarev, Anatoly P.; Rumyantcev, Roman V.; Yablonskiy, Artem N.; Balashova, Tatyana V.; Fukin, Georgy K.; Grishin, Dmitry F.; Andreev, Boris A.; Bochkarev, Mikhail N.","Luminescent properties of 2-mercaptobenzothiazolates of trivalent lanthanides.","Physical chemistry chemical physics : PCCP","2015","17","16","11000","11005","10.1039/c4cp05928j","","","0.71073","MoKα","","0.0292","0.021","","","0.0401","0.0417","","","","","","1.013","","","","has coordinates","180531","2020-10-21","18:00:00",""
"7220415","4.9579","0.001","6.4613","0.0013","10.181","0.002","90","","92.28","0.03","90","","325.88","0.11","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C4 H4 N8 -","- C4 H4 N8 -","- C8 H8 N16 -","2","0.5","","Wu, L.-C.; Chung, W.-C.; Wang, C.-C.; Lee, G.-H.; Lu, S.-I.; Wang, Y.","A charge density study of π-delocalization and intermolecular interactions.","Physical chemistry chemical physics : PCCP","2015","17","21","14177","14184","10.1039/c5cp01575h","","","0.71073","MoKα","","0.0333","0.0283","","","0.0891","0.0941","","","","","","1.083","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220416","3.8538","0.0009","10.179","0.003","13","0.003","97.18","0.05","96.03","0.05","100.6","0.05","493","0.3","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","diethyl 4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)dibenzoate","","- C26 H18 O4 -","- C26 H18 O4 -","- C26 H18 O4 -","1","0.5","","Arendt, Agata; Kołkowski, Radosław; Samoc, Marek; Szafert, Sławomir","Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groups.","Physical chemistry chemical physics : PCCP","2015","17","20","13680","13688","10.1039/c5cp01661d","","","0.71073","MoKα","","0.0485","0.0375","","","0.0935","0.0994","","","","","","1.055","","","","has coordinates","138877","2020-10-21","18:00:00",""
"7220417","40.449","0.019","3.8627","0.001","11.605","0.003","90","","94.87","0.05","90","","1806.6","1.1","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","octa-1,3,5,7-tetrayne-1,8-diylbis(4,1-phenylene) diacetate","","- C24 H14 O4 -","- C24 H14 O4 -","- C96 H56 O16 -","4","0.5","","Arendt, Agata; Kołkowski, Radosław; Samoc, Marek; Szafert, Sławomir","Spectral dependence of nonlinear optical properties of symmetrical octatetraynes with p-substituted phenyl end-groups.","Physical chemistry chemical physics : PCCP","2015","17","20","13680","13688","10.1039/c5cp01661d","","","0.71073","MoKα","","0.0702","0.049","","","0.0984","0.108","","","","","","1.073","","","","has coordinates","138877","2020-10-21","18:00:00",""
"7220418","14.282","0.004","17.055","0.005","17.128","0.005","60.5","0.008","82.665","0.009","89.096","0.009","3596.1","1.8","100","2","100","2","","","","","","","","6","P -1","-P 1","2","TEMPO bistriflimide","2,2,6,6-tetramethylpiperidin-1-yl-oxonium bis(trifluoromethanesulfonyl)amide","","- C11 H18 F6 N2 O5 S2 -","- C11 H18 F6 N2 O5 S2 -","- C88 H144 F48 N16 O40 S16 -","8","4","","Yao, Wenzhi; Kelley, Steven P.; Rogers, Robin D.; Vaid, Thomas P.","Electrical conductivity in two mixed-valence liquids.","Physical chemistry chemical physics : PCCP","2015","17","21","14107","14114","10.1039/c5cp01172h","","","0.71073","MoKα","","0.1101","0.0497","","","0.1025","0.1275","","","","","","0.965","","","","has coordinates","138879","2020-10-21","18:00:00",""
"7220453","17.737","0.002","18.295","0.003","19.069","0.003","90","","92.168","0.002","90","","6183.4","1.6","120","2","120","2","","","","","","","","5","P 1 21/a 1","-P 2ybc","14","","","","- C77 H67 Cl2 N5 Zn -","- C77 H67 Cl2 N5 Zn -","- C308 H268 Cl8 N20 Zn4 -","4","1","","Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko","Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.","Physical chemistry chemical physics : PCCP","2015","17","22","15001","15011","10.1039/c5cp01420d","","","0.71073","MoKα","","0.0397","0.0331","","","0.0872","0.0916","","","","","","1.038","","","","has coordinates","138873","2020-10-21","18:00:00",""
"7220454","19.126","0.002","17.2247","0.0018","19.215","0.002","90","","93.303","0.002","90","","6319.7","1.1","120","2","120","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C71 H76 N4 O5 Zn -","- C71 H76 N4 O5 Zn -","- C284 H304 N16 O20 Zn4 -","4","1","","Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko","Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.","Physical chemistry chemical physics : PCCP","2015","17","22","15001","15011","10.1039/c5cp01420d","","","0.71073","MoKα","","0.1637","0.1176","","","0.2997","0.3252","","","","","","1.137","","","","has coordinates","138873","2020-10-21","18:00:00",""
"7220455","16.724","0.013","16.971","0.014","20.045","0.016","107.054","0.011","107.58","0.01","105.011","0.012","4793","7","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C53 H21 F12 N5 Zn -","- C53 H21 F12 N5 Zn -","- C212 H84 F48 N20 Zn4 -","4","2","","Saegusa, Yuta; Ishizuka, Tomoya; Komamura, Keiyu; Shimizu, Soji; Kotani, Hiroaki; Kobayashi, Nagao; Kojima, Takahiko","Ring-fused porphyrins: extension of π-conjugation significantly affects the aromaticity and optical properties of the porphyrin π-systems and the Lewis acidity of the central metal ions.","Physical chemistry chemical physics : PCCP","2015","17","22","15001","15011","10.1039/c5cp01420d","","","0.71073","MoKα","","0.189","0.0835","","","0.1802","0.2096","","","","","","0.838","","","","has coordinates","138873","2020-10-21","18:00:00",""
"7220526","5.69647","0.00005","5.69647","0.00005","11.3394","0.0002","90","","90","","90","","367.961","0.008","293","","293","","","","","","","","","4","I -4 2 m","I -4 2","121","CZTSe","Copper Zinc Tin selenide","","- Cu2 Se4 Sn Zn -","- Cu2 Se4 Sn Zn -","- Cu4 Se8 Sn2 Zn2 -","2","0.125","","Choubrac, Léo; Lafond, Alain; Paris, Michaël; Guillot-Deudon, Catherine; Jobic, Stéphane","The stability domain of the selenide kesterite photovoltaic materials and NMR investigation of the Cu/Zn disorder in Cu2ZnSnSe4 (CZTSe).","Physical chemistry chemical physics : PCCP","2015","17","23","15088","15092","10.1039/c5cp01709b","","x-ray","0.71069","MoKα","","0.0363","0.0275","","","0.0994","0.109","","","","1.77","1.77","1.86","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7220573","10.056","0.01","15.875","0.016","9.709","0.009","90","","115.617","0.015","90","","1398","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H13 N3 O7 -","- C12 H13 N3 O7 -","- C48 H52 N12 O28 -","4","1","","Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish","Assembly, growth and nonlinear thermo-optical properties of nitropeptides.","Physical chemistry chemical physics : PCCP","2015","17","26","16983","16990","10.1039/c5cp02218e","","","0.71073","MoKα","","0.127","0.0889","","","0.2625","0.249","","","","","","1.106","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220574","4.895","0.002","12.127","0.012","27.29","0.01","90","","90","","90","","1620","1.8","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H13 N3 O9 -","- C13 H13 N3 O9 -","- C52 H52 N12 O36 -","4","1","","Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish","Assembly, growth and nonlinear thermo-optical properties of nitropeptides.","Physical chemistry chemical physics : PCCP","2015","17","26","16983","16990","10.1039/c5cp02218e","","","0.71073","MoKα","","0.1727","0.0807","","","0.0986","0.1295","","","","","","1.167","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220575","8.759","0.004","12.834","0.005","30.603","0.013","90","","90","","90","","3440","3","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H15 N3 O9 -","- C14 H15 N3 O9 -","- C112 H120 N24 O72 -","8","2","","Bera, Santu; Ambast, Deepak K. S.; Pal, Bipul; Haldar, Debasish","Assembly, growth and nonlinear thermo-optical properties of nitropeptides.","Physical chemistry chemical physics : PCCP","2015","17","26","16983","16990","10.1039/c5cp02218e","","","0.71073","MoKα","","0.0581","0.0501","","","0.1406","0.1528","","","","","","0.962","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220580","5.9327","0.0001","8.3874","0.0001","11.5697","0.0001","90","","90","","90","","575.707","0.013","193","2","193","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C2 Cl2 F N S -","- C2 Cl2 F N S -","- C8 Cl8 F4 N4 S4 -","4","1","","Berrueta Martínez, Y; Rodríguez Pirani, L S; Erben, M. F.; Reuter, C. G.; Vishnevskiy, Y. V.; Stammler, H. G.; Mitzel, N. W.; Della Védova, C O","The structure of chloromethyl thiocyanate, CH2ClSCN, in gas and crystalline phases.","Physical chemistry chemical physics : PCCP","2015","17","24","15805","15812","10.1039/c5cp01968k","","","0.71073","MoKα","","0.0234","0.0225","","","0.0558","0.0566","","","","","","1.033","","","","has coordinates","143766","2020-10-21","18:00:00",""
"7220643","11.1497","0.0005","13.5201","0.0005","14.2594","0.0007","75.358","0.004","74.28","0.004","83.906","0.003","2000.3","0.16","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C35 H32 Eu F9 O11 S -","- C35 H32 Eu F9 O11 S -","- C70 H64 Eu2 F18 O22 S2 -","2","1","","Zhu, Tianyu; Chen, Peng; Li, Hongfeng; Sun, Wenbin; Gao, Ting; Yan, Pengfei","Structural effects on the photophysical properties of mono-β-diketonate and bis-β-diketonate Eu(III) complexes.","Physical chemistry chemical physics : PCCP","2015","17","24","16136","16144","10.1039/c5cp01392e","","","0.71073","MoKα","","0.0741","0.0468","","","0.111","0.1314","","","","","","1.018","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220644","22.453","0.002","23.9254","0.0014","19.4634","0.0017","90","","122.737","0.012","90","","8794.9","1.7","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C74 H66 Eu2 F18 O22 S4 -","- C74 H66 Eu2 F18 O22 S4 -","- C296 H264 Eu8 F72 O88 S16 -","4","0.5","","Zhu, Tianyu; Chen, Peng; Li, Hongfeng; Sun, Wenbin; Gao, Ting; Yan, Pengfei","Structural effects on the photophysical properties of mono-β-diketonate and bis-β-diketonate Eu(III) complexes.","Physical chemistry chemical physics : PCCP","2015","17","24","16136","16144","10.1039/c5cp01392e","","","0.71073","MoKα","","0.1087","0.0659","","","0.1658","0.2059","","","","","","1.028","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220700","7.3233","0.0007","9.6646","0.0009","10.3323","0.0012","78.588","0.009","80.835","0.009","85.796","0.008","707.02","0.13","293","","293","2","","","","","","","","4","P -1","-P 1","2","mmimpic","1-methyl-3-butylimidazoliumpicrate","","- C11 H11 N5 O7 -","- C11 H11 N5 O7 -","- C22 H22 N10 O14 -","2","1","","Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A. K.; Saha, Abhijit; Sunkari, Sailaja S.; Saha, Satyen","Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.","Physical chemistry chemical physics : PCCP","2015","17","27","18167","18177","10.1039/c5cp01944c","","","0.71073","MoKα","","0.1117","0.0653","","","0.1412","0.1668","","","","","","1.027","","","","has coordinates","278046","2022-09-21","15:45:42",""
"7220701","6.6831","0.0007","10.6065","0.001","11.8839","0.0009","73.513","0.007","87.771","0.007","75.787","0.008","782.59","0.13","293","2","293","","","","","","","","","4","P -1","-P 1","2","pmimpic","1-Propyl-3-methylimidazoliumpicrate","","- C13 H15 N5 O7 -","- C13 H15 N5 O7 -","- C26 H30 N10 O14 -","2","1","","Panja, Sumit Kumar; Dwivedi, Nidhi; Noothalapati, Hemanth; Shigeto, Shinsuke; Sikder, A. K.; Saha, Abhijit; Sunkari, Sailaja S.; Saha, Satyen","Significance of weak interactions in imidazolium picrate ionic liquids: spectroscopic and theoretical studies for molecular level understanding.","Physical chemistry chemical physics : PCCP","2015","17","27","18167","18177","10.1039/c5cp01944c","","","0.71073","MoKα","","0.1449","0.0638","","","0.0989","0.1329","","","","","","1.013","","","","has coordinates","143767","2020-10-21","18:00:00",""
"7220735","6.9472","","8.1805","","12.1722","","91.1412","","103.873","","104.55","","647.678","","","","298","","","","","","","","","5","P 1","P 1","1","DUT-8(Ni) close phase","","","- C30 H24 N2 Ni2 O8 -","- C30 H24 N2 Ni2 O8 -","- C30 H24 N2 Ni2 O8 -","1","1","","Bon, Volodymyr; Klein, Nicole; Senkovska, Irena; Heerwig, Andreas; Getzschmann, Jürgen; Wallacher, Dirk; Zizak, Ivo; Brzhezinskaya, Maria; Mueller, Uwe; Kaskel, Stefan","Exceptional adsorption-induced cluster and network deformation in the flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS.","Physical chemistry chemical physics : PCCP","2015","17","26","17471","17479","10.1039/c5cp02180d","powder diffraction","","1.5406","CukΑ","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220736","20.446","","16.4661","","9.3532","","90","","94.0138","","90","","3141.18","","","","169","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","C2H4@DUT-8(Ni)","","","- C54 H72 N2 Ni2 O8 -","- C54 H72 N2 Ni2 O8 -","- C108 H144 N4 Ni4 O16 -","2","0.5","","Bon, Volodymyr; Klein, Nicole; Senkovska, Irena; Heerwig, Andreas; Getzschmann, Jürgen; Wallacher, Dirk; Zizak, Ivo; Brzhezinskaya, Maria; Mueller, Uwe; Kaskel, Stefan","Exceptional adsorption-induced cluster and network deformation in the flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS.","Physical chemistry chemical physics : PCCP","2015","17","26","17471","17479","10.1039/c5cp02180d","powder diffraction","","1.5406","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220737","9.4778","","11.0657","","12.6936","","101.544","","92.0654","","100.59","","1278.46","","","","185","","","","","","","","","5","P 1","P 1","1","DUT-8(Ni) ip1","","","- C48 H78 N2 Ni2 O8 -","- C48 H78 N2 Ni2 O8 -","- C48 H78 N2 Ni2 O8 -","1","1","","Bon, Volodymyr; Klein, Nicole; Senkovska, Irena; Heerwig, Andreas; Getzschmann, Jürgen; Wallacher, Dirk; Zizak, Ivo; Brzhezinskaya, Maria; Mueller, Uwe; Kaskel, Stefan","Exceptional adsorption-induced cluster and network deformation in the flexible metal-organic framework DUT-8(Ni) observed by in situ X-ray diffraction and EXAFS.","Physical chemistry chemical physics : PCCP","2015","17","26","17471","17479","10.1039/c5cp02180d","powder diffraction","","1.5406","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220849","18.225","0.009","18.225","0.009","9.896","0.005","90","","90","","90","","3287","3","150","2","150","2","","","","","","","","3","I 41/a :2","-I 4ad","88","","","","- C22 H18 N2 -","- C22 H18 N2 -","- C176 H144 N16 -","8","0.5","","Garg, K.; Ganapathi, E.; Rajakannu, P.; Ravikanth, M.","Stereochemical modulation of emission behaviour in E/Z isomers of diphenyldipyrroethene from aggregation induced emission to crystallization induced emission.","Physical chemistry chemical physics : PCCP","2015","17","29","19465","19473","10.1039/c5cp02400e","","","0.71075","MoKα","","0.102","0.1","","","0.1948","0.1958","","","","","","1.338","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"7220850","8.44","0.002","9.676","0.002","10.316","0.003","75.506","0.009","87.977","0.011","79.212","0.009","801.2","0.3","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C22 H18 N2 -","- C22 H18 N2 -","- C44 H36 N4 -","2","1","","Garg, K.; Ganapathi, E.; Rajakannu, P.; Ravikanth, M.","Stereochemical modulation of emission behaviour in E/Z isomers of diphenyldipyrroethene from aggregation induced emission to crystallization induced emission.","Physical chemistry chemical physics : PCCP","2015","17","29","19465","19473","10.1039/c5cp02400e","","","0.71075","MoKα","","0.089","0.0876","","","0.231","0.2317","","","","","","1.143","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220851","5.29961","0.00011","5.29961","0.00011","11.70466","0.0003","90","","90","","90","","328.736","0.013","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.5 Mo4 O16 Yb0.45 -","- Ca Ho0.05 La1.5 Mo4 O16 Yb0.45 -","- Ca Ho0.05 La1.5 Mo4 O16 Yb0.45 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","2.26","1.652","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220852","5.30206","0.00013","5.30206","0.00013","11.71178","0.00037","90","","90","","90","","329.24","0.015","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.55 Mo4 O16 Yb0.4 -","- Ca Ho0.05 La1.55 Mo4 O16 Yb0.4 -","- Ca Ho0.05 La1.55 Mo4 O16 Yb0.4 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","2.55","1.716","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220853","5.29843","0.00013","5.29843","0.00013","11.71297","0.00037","90","","90","","90","","328.822","0.015","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.45 Mo4 O16 Yb0.5 -","- Ca Ho0.05 La1.45 Mo4 O16 Yb0.5 -","- Ca Ho0.05 La1.45 Mo4 O16 Yb0.5 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.65","1.607","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220854","5.33701","0.00026","5.33701","0.00026","11.82903","0.00062","90","","90","","90","","336.93","0.03","300","","300","","","","","","","","","4","I 41/a :2","-I 4ad","88","","","","- Ca La2 Mo4 O16 -","- Ca La2 Mo4 O16 -","- Ca La2 Mo4 O16 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","3.6","1.737","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220855","5.303003","0.000089","5.303003","0.000089","11.71619","0.00024","90","","90","","90","","329.481","0.01","300","","300","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- Ca Ho0.05 La1.6 Mo4 O16 Yb0.35 -","- Ca Ho0.05 La1.6 Mo4 O16 Yb0.35 -","- Ca Ho0.05 La1.6 Mo4 O16 Yb0.35 -","1","0.0625","","Lim, Chang Sung; Aleksandrovsky, Aleksandr; Molokeev, Maxim; Oreshonkov, Aleksandr; Atuchin, Victor","The modulated structure and frequency upconversion properties of CaLa2(MoO4)4:Ho(3+)/Yb(3+) phosphors prepared by microwave synthesis.","Physical chemistry chemical physics : PCCP","2015","17","29","19278","19287","10.1039/c5cp03054d","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","2.6","1.509","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"7220885","6.8038","0.0003","17.311","0.0006","13.4729","0.0005","90","","99.299","0.001","90","","1565.99","0.11","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H23 N3 O2 -","- C17 H23 N3 O2 -","- C68 H92 N12 O8 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.0434","0.0372","","","0.1353","0.1469","","","","","","1.24","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220886","10.896","0.006","7.886","0.005","19.222","0.009","90","","94.135","0.012","90","","1647.4","1.6","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H23 N3 O2 -","- C17 H23 N3 O2 -","- C68 H92 N12 O8 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.1602","0.0744","","","0.2239","0.2356","","","","","","1.242","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220887","7.1834","0.0005","12.7135","0.0008","16.514","0.0011","90","","97.201","0.002","90","","1496.26","0.17","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H20 N2 O3 -","- C16 H20 N2 O3 -","- C64 H80 N8 O12 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.0405","0.0346","","","0.1039","0.1154","","","","","","0.754","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220888","13.818","0.006","7.428","0.003","15.482","0.007","90","","93.055","0.009","90","","1586.8","1.2","298","2","298","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H20 N2 O3 -","- C16 H20 N2 O3 -","- C64 H80 N8 O12 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Gude, Venkatesh; Bag, Partha Pratim; Mandal, Prasun K.","Strong electron donation induced differential nonradiative decay pathways for para and meta GFP chromophore analogues.","Physical chemistry chemical physics : PCCP","2015","17","32","20515","20521","10.1039/c5cp03086b","","","0.71073","MoKα","","0.1499","0.0759","","","0.1998","0.2317","","","","","","1.146","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"7220917","8.804","0.007","7.685","0.005","21.631","0.015","90","","100.287","0.012","90","","1440","1.8","301","2","301","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H13 N O2 -","- C17 H13 N O2 -","- C68 H52 N4 O8 -","4","1","","Karunakaran, Venugopal; Prabhu, Deepak D.; Das, Suresh; Varughese, Sunil","Transformation of photophysical properties from solution to solid state in alkoxy-cyano-diphenylacetylene molecules.","Physical chemistry chemical physics : PCCP","2015","17","28","18768","18779","10.1039/c5cp02762d","","","0.71073","MoKα","","0.1273","0.0755","","","0.1636","0.1986","","","","","","1.182","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7220981","7.7832","0.001","9.8765","0.0013","16.564","0.002","90","","91.056","0.003","90","","1273.1","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H10 Br N3 -","- C14 H10 Br N3 -","- C56 H40 Br4 N12 -","4","1","","Ghosh, Pritam; Roy, Biswajit Gopal; Jana, Saibal; Mukhopadhyay, Subhra Kanti; Banerjee, Priyabrata","Colorimetric and fluorimetric response of Schiff base molecules towards fluoride anion, solution test kit fabrication, logical interpretations and DFT-D3 study.","Physical chemistry chemical physics : PCCP","2015","17","31","20288","20295","10.1039/c5cp02525g","","","0.71073","MoKα","","0.0399","0.0312","","","0.0741","0.0772","","","","","","1.05","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221650","4.8741","","4.8741","","4.8741","","90","","90","","90","","115.793","","503","","503","","","","","","","","Institute of Solid State Chemistry, Ekaterinburg (Russia)","2","I m -3 m","-I 4 2 3","229","Argentite","Silver sulfide","Argentite","- Ag2 S -","- Ag2.00001 S -","- Ag4.00002 S2 -","2","0.0208333","","Sadovnikov, S. I.; Gusev, A. I.; Rempel, A. A.","An in situ high-temperature scanning electron microscopy study of acanthite-argentite phase transformation in nanocrystalline silver sulfide powder.","Physical chemistry chemical physics : PCCP","2015","17","32","20495","20501","10.1039/c5cp02499d","powder diffraction","x-ray","1.54188","CuKα","","","0.00754","","","","0.02071","","0.00754","1.872","","","1.872","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221662","12.8075","0.0005","9.6355","0.0003","15.8732","0.0007","90","","96.659","0.0018","90","","1945.64","0.13","173","2","173","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C23 H29 N O -","- C23 H29 N O -","- C92 H116 N4 O4 -","4","1","","Thériault, K D; Radford, C.; Parvez, M.; Heyne, B.; Sutherland, T. C.","Structure-property relationship of donor-acceptor acridones - an optical, electrochemical and computational study.","Physical chemistry chemical physics : PCCP","2015","17","32","20903","20911","10.1039/c5cp03222a","","","0.71073","MoKα","","0.0902","0.0675","","","0.1603","0.18","","","","","","1.064","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221663","13.2115","0.0006","9.4084","0.0004","18.0693","0.0007","90","","107.007","0.003","90","","2147.78","0.16","173","2","173","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C26 H29 N3 -","- C26 H29 N3 -","- C104 H116 N12 -","4","1","","Thériault, K D; Radford, C.; Parvez, M.; Heyne, B.; Sutherland, T. C.","Structure-property relationship of donor-acceptor acridones - an optical, electrochemical and computational study.","Physical chemistry chemical physics : PCCP","2015","17","32","20903","20911","10.1039/c5cp03222a","","","0.71073","MoKα","","0.0771","0.0581","","","0.1367","0.1517","","","","","","1.101","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7221877","5.2819","0.0005","8.9293","0.0009","9.3525","0.0009","104.658","0.009","99.308","0.008","99.803","0.008","410.69","0.07","100","2","100","2","","","","","","","","5","P -1","-P 1","2","acetazolamide","acetazolamide","","- C4 H6 N4 O3 S2 -","- C4 H6 N4 O3 S2 -","- C8 H12 N8 O6 S4 -","2","1","","Thomas, Sajesh P.; Jayatilaka, Dylan; Guru Row, T. N.","SO chalcogen bonding in sulfa drugs: insights from multipole charge density and X-ray wavefunction of acetazolamide.","Physical chemistry chemical physics : PCCP","2015","17","38","25411","25420","10.1039/c5cp04412j","","x-ray","0.71073","MoKα","","0.015","0.013","","","","0.034","","","","","","0.923","","","","has coordinates","162227","2020-10-21","18:00:00",""
"7222036","8.924","0.003","10.108","0.003","14.354","0.005","91.53","0.03","103.39","0.03","100.48","0.03","1235.4","0.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H23 Cl2 Co N6 O2 -","- C26 H23 Cl2 Co N6 O2 -","- C52 H46 Cl4 Co2 N12 O4 -","2","1","","Kamyabi, Mohammad Ali; Soleymani-Bonoti, Fatemeh; Bikas, Rahman; Hosseini-Monfared, Hassan; Arshadi, Nematollah; Siczek, Milosz; Lis, Tadeusz","Molecular oxygen reduction catalyzed by a highly oxidative resistant complex of cobalt-hydrazone at the liquid/liquid interface.","Physical chemistry chemical physics : PCCP","2015","17","48","32161","32172","10.1039/c5cp04695e","","","0.71073","MoKα","","0.0876","0.0501","","","0.1062","0.1141","","","","","","1.001","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7222256","12.817","0.0011","7.3554","0.0006","11.1126","0.0008","90","","98.49","0.003","90","","1036.15","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H22 N2 O8 -","- C22 H22 N2 O8 -","- C44 H44 N4 O16 -","2","0.5","","Silberstein, Katharine E.; Pastore, James P.; Zhou, Weidong; Potash, Rebecca A.; Hernández-Burgos, Kenneth; Lobkovsky, Emil B.; Abruña, Héctor D","Electrochemical lithiation-induced polymorphism of anthraquinone derivatives observed by operando X-ray diffraction.","Physical chemistry chemical physics : PCCP","2015","17","41","27665","27671","10.1039/c5cp04201a","","","0.71073","MoKα","","0.0503","0.037","","","0.0934","0.1022","","","","","","1.051","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7222399","18.5689","0.0002","9.5521","0.0001","18.3723","0.0002","90","","107.433","0.001","90","","3109.05","0.06","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Methyl-triphenyl-germane","Methyltriphenyl germanium","","- C19 H18 Ge -","- C19 H18 Ge -","- C152 H144 Ge8 -","8","2","","Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir","A quantum mechanical alternative to the Arrhenius equation in the interpretation of proton spin-lattice relaxation data for the methyl groups in solids.","Physical chemistry chemical physics : PCCP","2015","17","43","28866","28878","10.1039/c5cp04924e","","","0.71073","MoKα","","0.0518","0.034","","","0.0743","0.0793","","","","","","1.06","","","","has coordinates","171367","2020-10-21","18:00:00",""
"7222453","10.387","0.002","10.78","0.002","17.168","0.004","90.321","0.004","95.987","0.004","93.823","0.004","1907.4","0.7","153","2","153","2","","","","","","","","5","P -1","-P 1","2","2-(4-((E)-2-(5-((E)-2,4-bis(dibutylamino)styryl)thiophen-2-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile","C3","","- C40 H51 N5 O S -","- C40 H51 N5 O S -","- C80 H102 N10 O2 S2 -","2","1","","Xu, Huajun; Yang, Dan; Liu, Fenggang; Fu, Mingkai; Bo, Shuhui; Liu, Xinhou; Cao, Yuan","Nonlinear optical chromophores based on Dewar's rules: enhancement of electro-optic activity by introducing heteroatoms into the donor or bridge.","Physical chemistry chemical physics : PCCP","2015","17","44","29679","29688","10.1039/c5cp04959h","","","0.71073","MoKα","","0.0892","0.0598","","","0.1506","0.1714","","","","","","1.002","","","","has coordinates,has disorder","198632","2020-10-21","18:00:00",""
"7223005","41.711","0.006","11.8124","0.0017","16.553","0.002","90","","98.582","0.003","90","","8064.5","1.9","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C60 H54 F18 O18 S12 Yb2 -","- C60 H54 F18 O18 S12 Yb2 -","- C240 H216 F72 O72 S48 Yb8 -","4","0.5","","Li, Bing; Li, Hongfeng; Chen, Peng; Sun, Wenbin; Wang, Cheng; Gao, Ting; Yan, Pengfei","Enhancement of near-infrared luminescence of ytterbium in triple-stranded binuclear helicates.","Physical chemistry chemical physics : PCCP","2015","17","45","30510","30517","10.1039/c5cp05888k","","","0.71073","MoKα","","0.1101","0.0646","","","0.1614","0.1909","","","","","","1.03","","","","has coordinates,has disorder","176428","2020-10-21","18:00:00",""
"7223006","10.914","0.0003","11.4933","0.0005","26.0098","0.001","90","","90","","90","","3262.6","0.2","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C26 H18 F9 O7 S4 Yb -","- C26 H18 F9 O7 S4 Yb -","- C104 H72 F36 O28 S16 Yb4 -","4","1","","Li, Bing; Li, Hongfeng; Chen, Peng; Sun, Wenbin; Wang, Cheng; Gao, Ting; Yan, Pengfei","Enhancement of near-infrared luminescence of ytterbium in triple-stranded binuclear helicates.","Physical chemistry chemical physics : PCCP","2015","17","45","30510","30517","10.1039/c5cp05888k","","","0.71073","MoKα","","0.0635","0.0519","","","0.1025","0.1091","","","","","","1.102","","","","has coordinates,has disorder","171362","2020-10-21","18:00:00",""
"7223024","6.6923","0.0002","7.5956","0.0002","22.7742","0.0006","90","","90","","90","","1157.66","0.06","173","2","173","2","","","101.3","","","","","4","C m c 21","C 2c -2","36","3HNHPI","3-Hydroxy-N-cyclohexylphthalimide","","- C14 H15 N O3 -","- C14 H15 N O3 -","- C56 H60 N4 O12 -","4","0.5","","Kanosue, Kenta; Ando, Shinji","Fluorescence emissions of imide compounds and end-capped polyimides enhanced by intramolecular double hydrogen bonds.","Physical chemistry chemical physics : PCCP","2015","17","45","30659","30669","10.1039/c5cp05055c","","x-ray","1.54186","CuKα","","0.0371","0.0342","","","0.0892","0.0933","","","","","","1.113","","","","has coordinates","171363","2020-10-21","18:00:00",""
"7223025","5.0909","0.0001","5.2071","0.0001","23.0054","0.0004","93.826","0.001","94.857","0.001","98.102","0.001","599.68","0.02","173","2","173","2","","","101.3","","","","","4","P -1","-P 1","2","DHNHPI","3,6-Dihydroxy-N-cyclohexylphthalimide","","- C14 H15 N O4 -","- C14 H15 N O4 -","- C28 H30 N2 O8 -","2","1","","Kanosue, Kenta; Ando, Shinji","Fluorescence emissions of imide compounds and end-capped polyimides enhanced by intramolecular double hydrogen bonds.","Physical chemistry chemical physics : PCCP","2015","17","45","30659","30669","10.1039/c5cp05055c","","x-ray","1.54186","CuKα","","0.051","0.043","","","0.1339","0.139","","","","","","1.212","","","","has coordinates","171363","2020-10-21","18:00:00",""
"7223075","20.669","0.003","13.906","0.003","12.406","0.002","90","","90","","90","","3565.8","1.1","296.15","","296.15","","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C22 H18 B0.5 N2.5 -","- C22 H18 B0.5 N2.5 -","- C176 H144 B4 N20 -","8","1","","Kumar, George Rajendra; Sarkar, Samir Kumar; Thilagar, Pakkirisamy","Triarylborane conjugated dicyanovinyl chromophores: intriguing optical properties and colorimetric anion discrimination.","Physical chemistry chemical physics : PCCP","2015","17","45","30424","30432","10.1039/c5cp05378a","","","0.71073","MoKα","","0.1165","0.0555","","","0.1684","0.2508","","","","","","0.8987","","","","has coordinates","171364","2020-10-21","18:00:00",""
"7223076","8.2822","0.0018","11.668","0.003","16.026","0.004","97.984","0.006","94.609","0.006","101.2","0.006","1495.3","0.6","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","","","- C35 H34 B N3 -","- C35 H34 B N3 -","- C70 H68 B2 N6 -","2","1","","Kumar, George Rajendra; Sarkar, Samir Kumar; Thilagar, Pakkirisamy","Triarylborane conjugated dicyanovinyl chromophores: intriguing optical properties and colorimetric anion discrimination.","Physical chemistry chemical physics : PCCP","2015","17","45","30424","30432","10.1039/c5cp05378a","","","0.71073","MoKα","","0.3028","0.0992","","","0.1718","0.2293","","","","","","0.964","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7223106","17.6732","0.0011","7.1183","0.0004","29.6076","0.0017","90","","100.828","0.002","90","","3658.4","0.4","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C24 H22 N O -","- C24 H22 N O -","- C192 H176 N8 O8 -","8","1","","Teki, Yoshio; Miyamoto, Sadaharu; Koide, Kentaro","π-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicals.","Physical chemistry chemical physics : PCCP","2015","17","47","31646","31652","10.1039/c5cp05994a","","","0.7107","MoKα","","0.0597","0.0517","","","0.1307","0.1374","","","","","","1.128","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7223107","8.7919","0.0006","26.2294","0.0018","8.1257","0.0007","90","","103.413","0.003","90","","1822.7","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 N O -","- C24 H22 N O -","- C96 H88 N4 O4 -","4","1","","Teki, Yoshio; Miyamoto, Sadaharu; Koide, Kentaro","π-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicals.","Physical chemistry chemical physics : PCCP","2015","17","47","31646","31652","10.1039/c5cp05994a","","","0.7107","MoKα","","0.058","0.0467","","","0.1084","0.1159","","","","","","1.079","","","","has coordinates","176428","2020-10-21","18:00:00",""
"7223319","5.5193","0.00013","8.7116","0.0002","23.1468","0.0006","84.894","0.002","88.701","0.002","72.509","0.002","1057.26","0.05","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H68 N2 S2 -","- C46 H68 N2 S2 -","- C46 H68 N2 S2 -","1","0.5","","Chen, Jianhua; Xiao, Manjun; Duan, Linrui; Wang, Qiong; Tan, Hua; Su, Ning; Liu, Yu; Yang, Renqiang; Zhu, Weiguo","Benzodi(pyridothiophene): a novel acceptor unit for application in A1-A-A1 type photovoltaic small molecules.","Physical chemistry chemical physics : PCCP","2016","18","3","1507","1515","10.1039/c5cp05474e","","","0.7107","MoKα","","0.0702","0.0606","","","0.1855","0.1941","","","","","","1.089","","","","has coordinates","176204","2020-10-21","18:00:00",""
"7223426","7.0513","0.0003","7.6501","0.0002","15.5178","0.0007","90","","101.367","0.001","90","","820.66","0.06","100","2","100.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C16 H21 Br O Si -","- C16 H21 Br O Si -","- C32 H42 Br2 O2 Si2 -","2","1","","Beckmann, Peter A.; Moore, Curtis E.; Rheingold, Arnold L.","Methyl and t-butyl group rotation in a molecular solid: (1)H NMR spin-lattice relaxation and X-ray diffraction.","Physical chemistry chemical physics : PCCP","2016","18","3","1720","1726","10.1039/c5cp04994f","","x-ray","0.71073","MoKα","","0.0206","0.0186","","","0.0424","0.043","","","","","","0.874","","","","has coordinates","176203","2020-10-21","18:00:00",""
"7223530","15.6323","0.0007","14.7468","0.0007","14.4198","0.0007","90","","90","","90","","3324.1","0.3","183","2","183","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C47 H39 N -","- C47 H39 N -","- C188 H156 N4 -","4","0.5","","Kuck, Dietmar; Linke, Jens; Teichmann, Lisa Christin; Barth, Dieter; Tellenbröker, Jörg; Gestmann, Detlef; Neumann, Beate; Stammler, Hans-Georg; Bögge, Hartmut","Centrohexaindane: six benzene rings mutually fixed in three dimensions - solid-state structure and six-fold nitration.","Physical chemistry chemical physics : PCCP","2016","18","17","11722","11737","10.1039/c5cp07005h","","","0.71073","MoKα","","0.066","0.0576","","","0.1515","0.1614","","","","","","1.047","","","","has coordinates,has disorder","182803","2020-10-21","18:00:00",""
"7223531","8.51239","0.00019","12.4653","0.0002","14.2625","0.0002","91.3139","0.0014","93.6817","0.0015","101.235","0.0017","1480.35","0.05","99.9","0.3","99.9","0.3","","","","","","","","3","P -1","-P 1","2","","centrohexaindane","","- C42 H25 Cl3 -","- C42 H25 Cl3 -","- C84 H50 Cl6 -","2","1","","Kuck, Dietmar; Linke, Jens; Teichmann, Lisa Christin; Barth, Dieter; Tellenbröker, Jörg; Gestmann, Detlef; Neumann, Beate; Stammler, Hans-Georg; Bögge, Hartmut","Centrohexaindane: six benzene rings mutually fixed in three dimensions - solid-state structure and six-fold nitration.","Physical chemistry chemical physics : PCCP","2016","18","17","11722","11737","10.1039/c5cp07005h","","x-ray","1.54184","CuKα","","0.0364","0.0353","","","0.0923","0.0933","","","","","","1.038","","","","has coordinates","182803","2020-10-21","18:00:00",""
"7223532","8.42","0.0001","14.384","0.0002","24.107","0.0003","90","","91.53","0.0009","90","","2918.64","0.06","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C45 H29 -","- C45 H29 -","- C180 H116 -","4","1","","Kuck, Dietmar; Linke, Jens; Teichmann, Lisa Christin; Barth, Dieter; Tellenbröker, Jörg; Gestmann, Detlef; Neumann, Beate; Stammler, Hans-Georg; Bögge, Hartmut","Centrohexaindane: six benzene rings mutually fixed in three dimensions - solid-state structure and six-fold nitration.","Physical chemistry chemical physics : PCCP","2016","18","17","11722","11737","10.1039/c5cp07005h","","","0.71073","MoKα","","0.0654","0.0484","","","0.1204","0.1301","","","","","","1.054","","","","has coordinates","211179","2020-10-21","18:00:00",""
"7223553","10.8302","0.0004","33.4895","0.0016","13.8319","0.0006","90","","99.191","0.004","90","","4952.4","0.4","293","2","293","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C84 H72 N8 O19 S24 -","- C84 H56 N8 O19 S24 -","- C168 H112 N16 O38 S48 -","2","0.5","","Xue, Li-Jun; Huo, Peng; Li, Yan-Hong; Hou, Jin-Le; Zhu, Qin-Yu; Dai, Jie","An ionic charge-transfer dyad prepared cost-effectively from a tetrathiafulvalene carboxylate anion and a TMPyP cation.","Physical chemistry chemical physics : PCCP","2016","18","4","2940","2948","10.1039/c5cp06141e","","","1.54184","CuKα","","0.1281","0.0837","","","0.1767","0.1966","","","","","","1.182","","","","has coordinates,has disorder","176202","2020-10-21","18:00:00",""
"7223554","23.6681","0.0008","22.0587","0.0006","13.2272","0.0004","90","","111.589","0.003","90","","6421.3","0.4","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C64 H52 N8 O21 S8 -","- C64 H52 N8 O21 S8 -","- C256 H208 N32 O84 S32 -","4","0.5","","Xue, Li-Jun; Huo, Peng; Li, Yan-Hong; Hou, Jin-Le; Zhu, Qin-Yu; Dai, Jie","An ionic charge-transfer dyad prepared cost-effectively from a tetrathiafulvalene carboxylate anion and a TMPyP cation.","Physical chemistry chemical physics : PCCP","2016","18","4","2940","2948","10.1039/c5cp06141e","","","0.71073","MoKα","","0.0516","0.0401","","","0.1063","0.1157","","","","","","1.034","","","","has coordinates","176202","2020-10-21","18:00:00",""
"7223851","18.583","0.001","18.583","0.001","14.503","0.001","90","0","90","0","120","0","4337.3","0.4","295","","295","","","","","","","","","5","R -3 :H","-R 3","148","","","","- C30 H21 F6 Mn O6 -","- C30 H21 F6 Mn O6 -","- C180 H126 F36 Mn6 O36 -","6","0.333333","","Carli, Stefano; Benazzi, Elisabetta; Casarin, Laura; Bernardi, Tatiana; Bertolasi, Valerio; Argazzi, Roberto; Caramori, Stefano; Bignozzi, Carlo Alberto","On the stability of manganese tris(β-diketonate) complexes as redox mediators in DSSCs.","Physical chemistry chemical physics : PCCP","2016","18","8","5949","5956","10.1039/c5cp05524e","","","0.71073","MoKα","","0.0718","0.0505","","","0.1328","0.1513","","","","","","1.046","","","","has coordinates","177937","2020-10-21","18:00:00",""
"7223852","16.325","0.001","17.663","0.001","12.491","0.001","90","","115.434","0.01","90","","3252.7","0.5","295","","295","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C28 H40 Cl Mn N2 O8 -","- C28 H40 Cl Mn N2 O8 -","- C112 H160 Cl4 Mn4 N8 O32 -","4","0.5","","Carli, Stefano; Benazzi, Elisabetta; Casarin, Laura; Bernardi, Tatiana; Bertolasi, Valerio; Argazzi, Roberto; Caramori, Stefano; Bignozzi, Carlo Alberto","On the stability of manganese tris(β-diketonate) complexes as redox mediators in DSSCs.","Physical chemistry chemical physics : PCCP","2016","18","8","5949","5956","10.1039/c5cp05524e","","","0.71073","MoKα","","0.1241","0.0844","","","0.223","0.2818","","","","","","1.038","","","","has coordinates,has disorder","177937","2020-10-21","18:00:00",""
"7223853","18.2229","0.0009","19.0407","0.001","11.7031","0.0007","90","","115.785","0.002","90","","3656.4","0.3","295","","295","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C38 H40 F4 Mn N2 O4 -","- C38 H40 F4 Mn N2 O4 -","- C152 H160 F16 Mn4 N8 O16 -","4","0.5","","Carli, Stefano; Benazzi, Elisabetta; Casarin, Laura; Bernardi, Tatiana; Bertolasi, Valerio; Argazzi, Roberto; Caramori, Stefano; Bignozzi, Carlo Alberto","On the stability of manganese tris(β-diketonate) complexes as redox mediators in DSSCs.","Physical chemistry chemical physics : PCCP","2016","18","8","5949","5956","10.1039/c5cp05524e","","","0.71073","MoKα","","0.0998","0.075","","","0.2065","0.231","","","","","","1.089","","","","has coordinates,has disorder","177937","2020-10-21","18:00:00",""
"7223984","16.679","0.003","16.679","0.003","17.674","0.003","90","","90","","90","","4916.7","1.5","103","","103","","","","","","","","","5","I 4/m m m","-I 4 2","139","","","","- C60 H24 N8 O8 Zn3 -","- C60 H24 N8 O8 Zn3 -","- C120 H48 N16 O16 Zn6 -","2","0.0625","","Sakuma, Takao; Sakai, Hayato; Araki, Yasuyuki; Wada, Takehiko; Hasobe, Taku","Control of local structures and photophysical properties of zinc porphyrin-based supramolecular assemblies structurally organized by regioselective ligand coordination.","Physical chemistry chemical physics : PCCP","2016","18","7","5453","5463","10.1039/c5cp07110k","","","0.71075","MoKα","","","0.0889","","","","0.2511","","","","","","1.14","","","","has coordinates","177934","2020-10-21","18:00:00",""
"7223985","13.3203","0.0009","4.8791","0.0003","19.8516","0.0014","90","","100.245","0.006","90","","1269.61","0.15","100","2","100","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","Perfluoronaphthalene","Octafluoronaphthalene","","- C10 F8 -","- C10 F8 -","- C60 F48 -","6","1.5","","Dobrowolski, Michał A; Cyrański, Michał K; Wróbel, Zbigniew","Cyclic π-electron delocalization in non-planar linear acenes.","Physical chemistry chemical physics : PCCP","2016","18","17","11813","11820","10.1039/c5cp07056b","","","0.71073","MoKα","","0.0388","0.0256","","","0.0637","0.0663","","","","","","0.934","","","","has coordinates","182802","2020-10-21","18:00:00",""
"7223986","9.7244","0.0012","7.1739","0.0008","18.2816","0.0017","90","","98.317","0.009","90","","1261.9","0.2","100","2","100","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","Perchloronaphthalene","Octachloronaphthalene","","- C10 Cl8 -","- C10 Cl8 -","- C40 Cl32 -","4","1","","Dobrowolski, Michał A; Cyrański, Michał K; Wróbel, Zbigniew","Cyclic π-electron delocalization in non-planar linear acenes.","Physical chemistry chemical physics : PCCP","2016","18","17","11813","11820","10.1039/c5cp07056b","","","0.71073","MoKα","","0.0301","0.0197","","","0.0252","0.0257","","","","","","1.031","","","","has coordinates","182802","2020-10-21","18:00:00",""
"7223987","11.3832","0.0004","7.8114","0.0003","16.5506","0.0006","90","","90","","90","","1471.66","0.09","100","2","100","2","","","","","","","","2","P b c n","-P 2n 2ab","60","Perbromonaphthalene","Octabromonaphthalene","","- C10 Br8 -","- C10 Br8 -","- C40 Br32 -","4","0.5","","Dobrowolski, Michał A; Cyrański, Michał K; Wróbel, Zbigniew","Cyclic π-electron delocalization in non-planar linear acenes.","Physical chemistry chemical physics : PCCP","2016","18","17","11813","11820","10.1039/c5cp07056b","","","0.71073","MoKα","","0.0148","0.0109","","","0.0223","0.0227","","","","","","0.864","","","","has coordinates","182802","2020-10-21","18:00:00",""
"7223988","7.1558","0.0005","9.5084","0.0006","12.4684","0.0008","75.854","0.005","82.701","0.006","87.954","0.005","815.95","0.1","100","2","100","2","","","","","","","","2","P -1","-P 1","2","Perchloroanthracene","Decachloroanthracene","","- C14 Cl10 -","- C14 Cl10 -","- C28 Cl20 -","2","1","","Dobrowolski, Michał A; Cyrański, Michał K; Wróbel, Zbigniew","Cyclic π-electron delocalization in non-planar linear acenes.","Physical chemistry chemical physics : PCCP","2016","18","17","11813","11820","10.1039/c5cp07056b","","","0.71073","MoKα","","0.0392","0.0271","","","0.066","0.0678","","","","","","1.036","","","","has coordinates","182802","2020-10-21","18:00:00",""
"7224087","5.1749","0.0002","7.2736","0.0003","9.1901","0.0004","108.304","0.002","105.213","0.002","92.434","0.002","313.95","0.02","90","2","90","2","","","","","","","","4","P -1","-P 1","2","zinc maleate tetrahydrate","Tetra-aqua-bis(hydrogen maleato)-zinc(ii)","","- C8 H14 O12 Zn -","- C8 H14 O12 Zn -","- C8 H14 O12 Zn -","1","0.5","","Ruggiero, Michael T.; Korter, Timothy M.","The crucial role of water in shaping low-barrier hydrogen bonds.","Physical chemistry chemical physics : PCCP","2016","18","7","5521","5528","10.1039/c5cp07760e","","","0.71073","MoKα","","0.029","0.026","","","0.0616","0.063","","","","","","1.145","","","","has coordinates","177935","2020-10-21","18:00:00",""
"7224088","5.142","0.0003","7.2793","0.0004","9.1121","0.0005","108.025","0.003","105.191","0.003","92.14","0.003","310.38","0.03","90","2","90","2","","","","","","","","4","P -1","-P 1","2","nickel maleate tetrahydrate","Tetra-aqua-bis(hydrogen maleato)-nickel(ii)","","- C8 H14 Ni O12 -","- C8 H14 Ni O12 -","- C8 H14 Ni O12 -","1","0.5","","Ruggiero, Michael T.; Korter, Timothy M.","The crucial role of water in shaping low-barrier hydrogen bonds.","Physical chemistry chemical physics : PCCP","2016","18","7","5521","5528","10.1039/c5cp07760e","","","0.71073","MoKα","","0.0398","0.0321","","","0.0722","0.0751","","","","","","1.068","","","","has coordinates","177935","2020-10-21","18:00:00",""
"7224089","5.1742","0.0003","7.2742","0.0004","9.2053","0.0005","108.809","0.002","105.003","0.002","92.409","0.003","313.79","0.03","90","2","90","2","","","","","","","","4","P -1","-P 1","2","cobalt maleate tetrahydrate","Tetra-aqua-bis(hydrogen maleato)-cobalt(ii)","","- C8 H14 Co O12 -","- C8 H14 Co O12 -","- C8 H14 Co O12 -","1","0.5","","Ruggiero, Michael T.; Korter, Timothy M.","The crucial role of water in shaping low-barrier hydrogen bonds.","Physical chemistry chemical physics : PCCP","2016","18","7","5521","5528","10.1039/c5cp07760e","","","0.71073","MoKα","","0.0362","0.0269","","","0.0565","0.0597","","","","","","1.069","","","","has coordinates","177935","2020-10-21","18:00:00",""
"7224090","5.2115","0.0002","7.3307","0.0003","9.2529","0.0004","109.019","0.002","105.339","0.002","92.53","0.002","318.98","0.02","90","2","90","2","","","","","","","","4","P -1","-P 1","2","iron maleate tetrahydrate","Tetra-aqua-bis(hydrogen maleato)-iron(ii)","","- C8 H14 Fe O12 -","- C8 H14 Fe O12 -","- C8 H14 Fe O12 -","1","0.5","","Ruggiero, Michael T.; Korter, Timothy M.","The crucial role of water in shaping low-barrier hydrogen bonds.","Physical chemistry chemical physics : PCCP","2016","18","7","5521","5528","10.1039/c5cp07760e","","","0.71073","MoKα","","0.0494","0.0374","","","0.0715","0.0757","","","","","","1.089","","","","has coordinates","177935","2020-10-21","18:00:00",""
"7224091","5.2823","0.0002","7.3398","0.0003","9.3651","0.0003","109.765","0.002","105.152","0.002","92.454","0.002","326.37","0.02","90","2","90","2","","","","","","","","4","P -1","-P 1","2","manganese maleate tetrahydrate","Tetra-aqua-bis(hydrogen maleato)-manganese(ii)","","- C8 H14 Mn O12 -","- C8 H14 Mn O12 -","- C8 H14 Mn O12 -","1","0.5","","Ruggiero, Michael T.; Korter, Timothy M.","The crucial role of water in shaping low-barrier hydrogen bonds.","Physical chemistry chemical physics : PCCP","2016","18","7","5521","5528","10.1039/c5cp07760e","","","0.71073","MoKα","","0.0185","0.0166","","","0.0411","0.0421","","","","","","1.067","","","","has coordinates","177935","2020-10-21","18:00:00",""
"7224132","14.1458","0.0004","7.2193","0.0002","17.4712","0.0004","90","","98.5591","0.0013","90","","1764.34","0.08","150","","150","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","3phenyl diacid","2',5'-dihexyl-[1,1':4',1''-terphenyl]-4,4''-dicarboxylic acid","","- C36 H50 O6 S2 -","- C36 H50 O6 S2 -","- C72 H100 O12 S4 -","2","0.5","","Bowen, Alice M.; Jones, Michael W.; Lovett, Janet E.; Gaule, Thembanikosi G.; McPherson, Michael J.; Dilworth, Jonathan R.; Timmel, Christiane R.; Harmer, Jeffrey R.","Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(ii) centres.","Physical chemistry chemical physics : PCCP","2016","18","8","5981","5994","10.1039/c5cp06096f","","","0.71073","MoKα","","0.0746","0.0478","","0.1267","0.1143","0.1099","","","","","","1.0027","","","","has coordinates","177936","2020-10-21","18:00:00",""
"7224138","5.331","0.003","15.551","0.009","4.782","0.003","90","","90","","90","","396.4","0.4","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- Al Li3 O5 Si -","- Al Li3 O5 Si -","- Al4 Li12 O20 Si4 -","4","1","","Chen, Xinglong; Zhang, Fangfang; Liu, Lili; Lei, Bing-Hua; Dong, Xiaoyu; Yang, Zhihua; Li, Hongyi; Pan, Shilie","Li3AlSiO5: the first aluminosilicate as a potential deep-ultraviolet nonlinear optical crystal with the quaternary diamond-like structure.","Physical chemistry chemical physics : PCCP","2016","18","6","4362","4369","10.1039/c5cp06884c","","","0.71073","MoKα","","0.0378","0.0287","","","0.0667","0.0725","","","","","","1.031","","","","has coordinates","175855","2020-10-21","18:00:00",""
"7224310","14.2909","0.0005","14.2909","0.0005","41.5072","0.0016","90","","90","","120","","7341.3","0.5","139.96","0.18","139.96","0.18","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C8 H14 Fe2 N O12 -","- C8.002 H14.006 Fe2 N1.001 O12 -","- C144.036 H252.108 Fe36 N18.018 O216 -","18","0.5","","Sieradzki, A.; Pawlus, S.; Tripathy, S. N.; Gągor, A; Ciupa, A.; Mączka, M; Paluch, M.","Dielectric relaxation behavior in antiferroelectric metal organic framework [(CH3)2NH2][Fe(III)Fe(II)(HCOO)6] single crystals.","Physical chemistry chemical physics : PCCP","2016","18","12","8462","8467","10.1039/c6cp00064a","","x-ray","0.71073","MoKα","","0.0367","0.0258","","","0.0651","0.0691","","","","","","1.099","","","","has coordinates,has disorder","182801","2020-10-21","18:00:00",""
"7224311","8.2603","0.0003","8.2603","0.0003","13.8466","0.0004","90","","90","","120","","818.21","0.05","159.97","0.18","159.97","0.18","","","","","","","","5","P -3 1 c","-P 3 2c","163","","","","- C8 H14 Fe2 N O12 -","- C8 H14.0016 Fe2 N1.0002 O12 -","- C16 H28.0032 Fe4 N2.0004 O24 -","2","0.166667","","Sieradzki, A.; Pawlus, S.; Tripathy, S. N.; Gągor, A; Ciupa, A.; Mączka, M; Paluch, M.","Dielectric relaxation behavior in antiferroelectric metal organic framework [(CH3)2NH2][Fe(III)Fe(II)(HCOO)6] single crystals.","Physical chemistry chemical physics : PCCP","2016","18","12","8462","8467","10.1039/c6cp00064a","","x-ray","0.71073","MoKα","","0.027","0.0216","","","0.048","0.0499","","","","","","1.041","","","","has coordinates","182801","2020-10-21","18:00:00",""
"7224312","14.2916","0.0005","14.2916","0.0005","41.4795","0.0017","90","","90","","120","","7337.1","0.5","100","0.3","100","0.3","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C8 H14 Fe2 N O12 -","- C7.998 H13.994 Fe2 N0.999 O12 -","- C143.964 H251.892 Fe36 N17.982 O216 -","18","0.5","","Sieradzki, A.; Pawlus, S.; Tripathy, S. N.; Gągor, A; Ciupa, A.; Mączka, M; Paluch, M.","Dielectric relaxation behavior in antiferroelectric metal organic framework [(CH3)2NH2][Fe(III)Fe(II)(HCOO)6] single crystals.","Physical chemistry chemical physics : PCCP","2016","18","12","8462","8467","10.1039/c6cp00064a","","x-ray","0.71073","MoKα","","0.0347","0.0246","","","0.0656","0.0704","","","","","","0.984","","","","has coordinates,has disorder","182801","2020-10-21","18:00:00",""
"7224313","14.2991","0.0005","14.2991","0.0005","41.5361","0.0013","90","","90","","120","","7354.8","0.4","149.97","0.18","149.97","0.18","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C8 H14 Fe2 N O12 -","- C8.002 H14.006 Fe2 N1.001 O12 -","- C144.036 H252.108 Fe36 N18.018 O216 -","18","0.5","","Sieradzki, A.; Pawlus, S.; Tripathy, S. N.; Gągor, A; Ciupa, A.; Mączka, M; Paluch, M.","Dielectric relaxation behavior in antiferroelectric metal organic framework [(CH3)2NH2][Fe(III)Fe(II)(HCOO)6] single crystals.","Physical chemistry chemical physics : PCCP","2016","18","12","8462","8467","10.1039/c6cp00064a","","x-ray","0.71073","MoKα","","0.0429","0.0297","","","0.0734","0.0778","","","","","","1.174","","","","has coordinates,has disorder","182801","2020-10-21","18:00:00",""
"7224314","14.2896","0.0005","14.2896","0.0005","41.483","0.0015","90","","90","","120","","7335.7","0.4","124.95","0.18","124.95","0.18","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C8 H14 Fe2 N O12 -","- C8.002 H14.006 Fe2 N1.001 O12 -","- C144.036 H252.108 Fe36 N18.018 O216 -","18","0.5","","Sieradzki, A.; Pawlus, S.; Tripathy, S. N.; Gągor, A; Ciupa, A.; Mączka, M; Paluch, M.","Dielectric relaxation behavior in antiferroelectric metal organic framework [(CH3)2NH2][Fe(III)Fe(II)(HCOO)6] single crystals.","Physical chemistry chemical physics : PCCP","2016","18","12","8462","8467","10.1039/c6cp00064a","","x-ray","0.71073","MoKα","","0.0352","0.0245","","","0.0663","0.0716","","","","","","0.989","","","","has coordinates,has disorder","182801","2020-10-21","18:00:00",""
"7224460","20.1608","0.0008","22.3481","0.0008","25.738","0.001","71.678","0.003","67.478","0.003","86.691","0.003","10142.9","0.7","123","2","123","2","","","","","","","","7","P -1","-P 1","2","","AM30","","- C107.5 H109 Cu F12 N8 O10.5 P2 -","- C107.5 H109 Cu F12 N8 O10.5 P2 -","- C430 H436 Cu4 F48 N32 O42 P8 -","4","2","","Meyer, Andreas; Abdullin, Dinar; Schnakenburg, Gregor; Schiemann, Olav","Single and double nitroxide labeled bis(terpyridine)-copper(ii): influence of orientation selectivity and multispin effects on PELDOR and RIDME.","Physical chemistry chemical physics : PCCP","2016","18","13","9262","9271","10.1039/c5cp07621h","","","0.71073","MoKα","","0.1895","0.0614","","","0.1036","0.1242","","","","","","0.717","","","","has coordinates","192220","2020-10-21","18:00:00",""
"7224567","6.477","0.0005","10.584","0.0011","12.778","0.0014","85.883","0.005","86.565","0.006","75.6","0.006","845.45","0.15","200","2","200","2","","","","","","","","6","P -1","-P 1","2","Ofer10","semiaza-glycoluril","","- C12 H20 F3 N5 O4 S -","- C12 H20 F3 N5 O4 S -","- C24 H40 F6 N10 O8 S2 -","2","1","","Solel, Ephrath; Singh, Mandeep; Reany, Ofer; Keinan, Ehud","Enhanced anion binding by heteroatom replacement in bambusurils.","Physical chemistry chemical physics : PCCP","2016","18","19","13180","13185","10.1039/c6cp00442c","","","0.71073","MoKα","","0.0892","0.0834","","","0.2142","0.224","","","","","","1.208","","","","has coordinates","183796","2020-10-21","18:00:00",""
"7224568","6.563","0.0001","14.3405","0.0003","15.7391","0.0004","90","","94.225","0.001","90","","1477.29","0.05","110","2","110","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","N-methyl iminium glycoluril triflate salt","aza-glycoluril","","- C10 H18 F3 N5 O4 S -","- C10 H18 F3 N5 O4 S -","- C40 H72 F12 N20 O16 S4 -","4","1","","Solel, Ephrath; Singh, Mandeep; Reany, Ofer; Keinan, Ehud","Enhanced anion binding by heteroatom replacement in bambusurils.","Physical chemistry chemical physics : PCCP","2016","18","19","13180","13185","10.1039/c6cp00442c","","","0.71073","MoKα","","0.0307","0.0289","","","0.0743","0.0756","","","","","","1.046","","","","has coordinates","211332","2020-10-21","18:00:00",""
"7224569","10.389","0.003","10.393","0.003","11.05","0.003","84.703","0.004","67.159","0.004","82.242","0.004","1088.4","0.5","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H29 F6 O P Ru -","- C20 H29 F6 O P Ru -","- C40 H58 F12 O2 P2 Ru2 -","2","1","","Higashi, Tomomi; Ueda, Takahiro; Mochida, Tomoyuki","Effects of substituent branching and chirality on the physical properties of ionic liquids based on cationic ruthenium sandwich complexes.","Physical chemistry chemical physics : PCCP","2016","18","15","10041","10048","10.1039/c6cp00643d","","","0.71073","MoKα","","0.0292","0.0256","","","0.0579","0.0597","","","","","","1.06","","","","has coordinates","182796","2020-10-21","18:00:00",""
"7224570","7.928","0.003","9.542","0.004","16.403","0.006","98.073","0.005","101.571","0.004","103.61","0.004","1158.3","0.8","100","","100","","","","","","","","","7","P -1","-P 1","2","","","","- C20 H29 F2 N O5 Ru S2 -","- C20 H29 F2 N O5 Ru S2 -","- C40 H58 F4 N2 O10 Ru2 S4 -","2","1","","Higashi, Tomomi; Ueda, Takahiro; Mochida, Tomoyuki","Effects of substituent branching and chirality on the physical properties of ionic liquids based on cationic ruthenium sandwich complexes.","Physical chemistry chemical physics : PCCP","2016","18","15","10041","10048","10.1039/c6cp00643d","","","0.71073","MoKα","","0.061","0.0577","","","0.1556","0.1629","","","","","","1.114","","","","has coordinates","204137","2020-10-21","18:00:00",""
"7224571","7.24","0.0009","18.137","0.002","18.786","0.002","114.703","0.001","94.018","0.002","97.896","0.002","2197.4","0.4","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H29 F6 O P Ru -","- C20 H29 F6 O P Ru -","- C80 H116 F24 O4 P4 Ru4 -","4","2","","Higashi, Tomomi; Ueda, Takahiro; Mochida, Tomoyuki","Effects of substituent branching and chirality on the physical properties of ionic liquids based on cationic ruthenium sandwich complexes.","Physical chemistry chemical physics : PCCP","2016","18","15","10041","10048","10.1039/c6cp00643d","","","0.71073","MoKα","","0.0286","0.0258","","","0.0656","0.0679","","","","","","1.038","","","","has coordinates,has disorder","182796","2020-10-21","18:00:00",""
"7224637","9.5522","0.0004","9.5522","0.0004","9.5522","0.0004","90","","90","","90","","871.59","0.06","295","1","295","1","","","","","","","","3","F m -3 m","-F 4 2 3","225","","","","- C10 H15 F -","- C10 H15 F -","- C40 H60 F4 -","4","0.0208333","","Ben Hassine, B.; Negrier, Ph; Romanini, M.; Barrio, M.; Macovez, R.; Kallel, A.; Mondieig, D.; Tamarit, J. Ll","Structure and reorientational dynamics of 1-F-adamantane.","Physical chemistry chemical physics : PCCP","2016","18","16","10924","10930","10.1039/c6cp01144f","","","1.54056","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","182797","2020-10-21","18:00:00",""
"7224638","6.7776","0.0003","6.7776","0.0003","8.8235","0.0005","90","","90","","90","","405.32","0.03","100","1","100","1","","","","","","","","3","P -4 21 c","P -4 2n","114","","","","- C10 H15 F -","- C10 H15 F -","- C20 H30 F2 -","2","0.25","","Ben Hassine, B.; Negrier, Ph; Romanini, M.; Barrio, M.; Macovez, R.; Kallel, A.; Mondieig, D.; Tamarit, J. Ll","Structure and reorientational dynamics of 1-F-adamantane.","Physical chemistry chemical physics : PCCP","2016","18","16","10924","10930","10.1039/c6cp01144f","","","1.54056","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","182797","2020-10-21","18:00:00",""
"7224706","19.106","0.007","15.504","0.007","18.03","0.03","90","","95.648","0.015","90","","5315","9","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1,2-Diazabicyclo(2.2.2)octane bis(thiourea)","1,2-Diazabicyclo(2.2.2)octane bis(thiourea)","","- C8 H20 N6 S2 -","- C8 H20 N6 S2 -","- C128 H320 N96 S32 -","16","2","","Ji, Chengmin; Li, Shenhui; Deng, Feng; Liu, Sijie; Asghar, Muhammad Adnan; Sun, Zhihua; Hong, Maochun; Luo, Junhua","Bistable N-HN hydrogen bonds for reversibly modulating the dynamic motion in an organic co-crystal.","Physical chemistry chemical physics : PCCP","2016","18","16","10868","10872","10.1039/c6cp01073c","","","0.71073","MoKα","","0.1099","0.0972","","","0.2683","0.2933","","","","","","1.084","","","","has coordinates,has disorder","182799","2020-10-21","18:00:00",""
"7224707","9.685","0.006","7.867","0.005","18.241","0.011","90","","95.266","0.011","90","","1384","1.5","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1,2-Diazabicyclo(2.2.2)octane bis(thiourea)","1,2-Diazabicyclo(2.2.2)octane bis(thiourea)","","- C8 H20 N6 S2 -","- C8 H20 N6 S2 -","- C32 H80 N24 S8 -","4","0.5","","Ji, Chengmin; Li, Shenhui; Deng, Feng; Liu, Sijie; Asghar, Muhammad Adnan; Sun, Zhihua; Hong, Maochun; Luo, Junhua","Bistable N-HN hydrogen bonds for reversibly modulating the dynamic motion in an organic co-crystal.","Physical chemistry chemical physics : PCCP","2016","18","16","10868","10872","10.1039/c6cp01073c","","","0.71073","MoKα","","0.0597","0.0409","","","0.1154","0.1367","","","","","","0.893","","","","has coordinates","182799","2020-10-21","18:00:00",""
"7224778","13.0094","0.0006","13.0094","0.0006","5.5129","0.0003","90","","90","","120","","808.03","0.07","100","2","100","2","","","","","","","","6","P -3","-P 3","147","","","","- C9 H9 F9 Li O9 P -","- C9 H9 F9 Li O9 P -","- C18 H18 F18 Li2 O18 P2 -","2","0.333333","","Malliakas, Christos D.; Leung, Kevin; Pupek, Krzysztof Z.; Shkrob, Ilya A.; Abraham, Daniel P.","Spontaneous aggregation of lithium ion coordination polymers in fluorinated electrolytes for high-voltage batteries.","Physical chemistry chemical physics : PCCP","2016","18","16","10846","10849","10.1039/c6cp01157h","","","0.71073","MoKα","","0.0506","0.0363","","","0.0966","0.1033","","","","","","1.037","","","","has coordinates","182800","2020-10-21","18:00:00",""
"7224879","5.577","0.002","7.5481","0.0007","18.06","0.003","90","","90","","90","","760.2","0.3","295","2","295","2","","","480000","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","0.71073","MoKα","","0.0933","0.0744","","","0.1512","0.1591","","","","","","1.006","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224880","5.3889","0.001","7.4568","0.0008","17.8288","0.0019","90","","90","","90","","716.43","0.17","295","2","295","2","","","1600000","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","0.71073","MoKα","","0.0719","0.055","","","0.1264","0.1386","","","","","","1.134","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224881","5.375","0.018","7.436","0.004","17.849","0.008","90","","90","","90","","713","2","295","2","295","2","","","1900000","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","0.71073","MoKα","","0.1005","0.0737","","","0.1274","0.1403","","","","","","1.001","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224882","4.609","0.003","8.438","0.006","17.4","0.09","90","","90","","90","","677","4","295","2","295","2","","","2020000","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","0.71073","MoKα","","0.1108","0.0754","","","0.1102","0.1173","","","","","","0.942","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224883","4.62","0.003","8.422","0.005","17.29","0.03","90","","90","","90","","672.7","1.3","295","2","295","2","","","2100000","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","0.71073","MoKα","","0.0943","0.0614","","","0.1129","0.122","","","","","","1.009","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224884","4.58","0.03","8.401","0.008","17.2","0.05","90","","90","","90","","662","5","295","2","295","2","","","2350000","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","0.71073","MoKα","","0.1668","0.1163","","","0.2375","0.2857","","","","","","1.007","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224885","4.5744","0.0006","8.386","0.003","17.212","0.016","90","","90","","90","","660.3","0.7","295","2","295","2","","","2850000","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","0.56087","AgKα","","0.0975","0.0706","","","0.158","0.1697","","","","","","1.013","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224886","5.6684","0.0002","7.572","0.0002","18.1425","0.0005","90","","90","","90","","778.7","0.04","295","2","295","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","1.54184","CuKα","","0.0354","0.0319","","","0.076","0.0782","","","","","","1.055","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224887","5.6537","0.0002","7.5619","0.0002","18.1266","0.0005","90","","90","","90","","774.96","0.04","250","2","250","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","1.54184","CuKα","","0.033","0.0306","","","0.0771","0.079","","","","","","1.038","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224888","5.64474","0.00013","7.55135","0.00017","18.1054","0.0004","90","","90","","90","","771.75","0.03","200","2","200","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","1.54184","CuKα","","0.0293","0.0283","","","0.0716","0.0723","","","","","","1.085","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7224889","5.62999","0.00016","7.5401","0.0002","18.0919","0.0005","90","","90","","90","","768.01","0.04","150","2","150","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","β-D-mannose","β-D-mannopyranose","","- C6 H12 O6 -","- C6 H12 O6 -","- C24 H48 O24 -","4","1","","Patyk, Ewa; Jenczak, Anna; Katrusiak, Andrzej","Giant strain geared to transformable H-bonded network in compressed β-d-mannose.","Physical chemistry chemical physics : PCCP","2016","18","16","11474","11479","10.1039/c6cp01286h","","","1.54184","CuKα","","0.0274","0.0266","","","0.0666","0.067","","","","","","1.055","","","","has coordinates","182798","2020-10-21","18:00:00",""
"7225011","9.3446","0.0005","9.4052","0.0006","26.2178","0.0017","90","","92.274","0.003","90","","2302.4","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C42 H54 Cl6 N10 Pt -","- C42 H54 Cl6 N10 Pt -","- C84 H108 Cl12 N20 Pt2 -","2","0.5","","Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu","Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.","Physical chemistry chemical physics : PCCP","2016","18","20","14104","14112","10.1039/c6cp00861e","","","0.71073","MoKα","","0.1306","0.0735","","","0.1266","0.1397","","","","","","1.16","","","","has coordinates","183790","2020-10-21","18:00:00",""
"7225012","12.9443","0.0005","13.0808","0.0005","15.1903","0.0006","109.653","0.002","113.249","0.002","92.7","0.002","2176.92","0.16","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H50 Cl6 N10 Pt -","- C40 H50 Cl6 N10 Pt -","- C80 H100 Cl12 N20 Pt2 -","2","1","","Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu","Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.","Physical chemistry chemical physics : PCCP","2016","18","20","14104","14112","10.1039/c6cp00861e","","","0.71073","MoKα","","0.1024","0.0601","","","0.1005","0.1129","","","","","","1.076","","","","has coordinates","183790","2020-10-21","18:00:00",""
"7225013","14.2649","0.0005","18.1921","0.0005","23.1012","0.0007","90","","90","","90","","5995","0.3","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C42 H50 Br12 Cl2 N10 Pt -","- C42 H50 Br12 Cl2 N10 Pt -","- C168 H200 Br48 Cl8 N40 Pt4 -","4","0.5","","Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu","Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.","Physical chemistry chemical physics : PCCP","2016","18","20","14104","14112","10.1039/c6cp00861e","","","0.71073","MoKα","","0.0929","0.0587","","","0.114","0.1291","","","","","","1.115","","","","has coordinates,has disorder","183790","2020-10-21","18:00:00",""
"7225014","13.1946","0.0002","17.8886","0.0002","23.6588","0.0003","90","","90","","90","","5584.26","0.13","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C42 H46 Cl14 D2 N10 Pt -","- C42 H50 Cl14 N10 Pt -","- C168 H200 Cl56 N40 Pt4 -","4","0.5","","Serebryanskaya, Tatiyana V.; Novikov, Alexander S.; Gushchin, Pavel V.; Haukka, Matti; Asfin, Ruslan E.; Tolstoy, Peter M.; Kukushkin, Vadim Yu","Identification and H(D)-bond energies of C-H(D)Cl interactions in chloride-haloalkane clusters: a combined X-ray crystallographic, spectroscopic, and theoretical study.","Physical chemistry chemical physics : PCCP","2016","18","20","14104","14112","10.1039/c6cp00861e","","","0.71073","MoKα","","0.057","0.0288","","","0.0545","0.0626","","","","","","1.024","","","","has coordinates","183790","2020-10-21","18:00:00",""
"7225015","17.028","0.004","16.746","0.004","17.575","0.004","90","","113.781","0.003","90","","4586","1.9","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C48 H65 Co N3 O4 -","- C48 H65 Co N3 O4 -","- C192 H260 Co4 N12 O16 -","4","1","","Ghosh, Pritam; Banerjee, Priyabrata","How paramagnetic and diamagnetic LMOCs detect picric acid from surface water and the intracellular environment: a combined experimental and DFT-D3 study.","Physical chemistry chemical physics : PCCP","2016","18","33","22805","22815","10.1039/c6cp01620k","","","0.71073","MoKα","","0.0735","0.0412","","","0.0842","0.0969","","","","","","1.014","","","","has coordinates","186491","2020-10-21","18:00:00",""
"7225016","7.9146","0.0016","10.34","0.002","11.03","0.002","89.02","0.03","80.45","0.03","82.36","0.03","882.2","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","DFTCNQ-DPTTA","","- C46 H24 F2 N4 S4 -","- C46 H24 F2 N4 S4 -","- C46 H24 F2 N4 S4 -","1","0.5","","Qin, Yunke; Cheng, Changli; Geng, Hua; Wang, Chao; Hu, Wenping; Xu, Wei; Shuai, Zhigang; Zhu, Daoben","Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory.","Physical chemistry chemical physics : PCCP","2016","18","20","14094","14103","10.1039/c6cp01509c","","","0.71073","MoKα","","0.0691","0.0546","","","0.1251","0.135","","","","","","1.088","","","","has coordinates,has disorder","183791","2020-10-21","18:00:00",""
"7225017","7.7712","0.0016","11.266","0.002","11.337","0.002","74.094","0.008","78.856","0.009","80.05","0.009","929","0.3","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","SNTCNQ-DPTTA","","- C46 H24 N6 S5 -","- C46 H24 N6 S5 -","- C46 H24 N6 S5 -","1","0.5","","Qin, Yunke; Cheng, Changli; Geng, Hua; Wang, Chao; Hu, Wenping; Xu, Wei; Shuai, Zhigang; Zhu, Daoben","Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory.","Physical chemistry chemical physics : PCCP","2016","18","20","14094","14103","10.1039/c6cp01509c","","","0.71073","MoKα","","0.052","0.0489","","","0.1133","0.1154","","","","","","1.111","","","","has coordinates,has disorder","183791","2020-10-21","18:00:00",""
"7225018","7.9463","0.0016","10.099","0.002","11.251","0.002","88.15","0.03","81.09","0.03","82.6","0.03","884.5","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","TFTCNQ-DPTTA","","- C46 H22 F4 N4 S4 -","- C46 H22 F4 N4 S4 -","- C46 H22 F4 N4 S4 -","1","0.5","","Qin, Yunke; Cheng, Changli; Geng, Hua; Wang, Chao; Hu, Wenping; Xu, Wei; Shuai, Zhigang; Zhu, Daoben","Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory.","Physical chemistry chemical physics : PCCP","2016","18","20","14094","14103","10.1039/c6cp01509c","","","0.71073","MoKα","","0.0967","0.0821","","","0.199","0.2124","","","","","","1.135","","","","has coordinates","183791","2020-10-21","18:00:00",""
"7225019","12.1246","0.0004","12.2087","0.0005","12.4991","0.0004","90","","91.394","0.003","90","","1849.64","0.11","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H8 Mg N2 O6 -","- C6 H8 Mg N2 O6 -","- C48 H64 Mg8 N16 O48 -","8","2","","Mączka, Mirosław; Marinho Costa, Nathalia Leal; Gągor, Anna; Paraguassu, Waldeci; Sieradzki, Adam; Hanuza, Jerzy","Structural, thermal, dielectric and phonon properties of perovskite-like imidazolium magnesium formate.","Physical chemistry chemical physics : PCCP","2016","18","20","13993","14000","10.1039/c6cp01353h","","x-ray","0.71073","MoKα","","0.0865","0.0458","","","0.0966","0.1142","","","","","","1.025","","","","has coordinates","183792","2020-10-21","18:00:00",""
"7225169","9.6555","0.0004","10.5975","0.0005","18.1996","0.0008","86.088","0.002","85.13","0.002","68.108","0.002","1720.38","0.13","296","2","296","2","","","","","","","syntheised","3","P -1","-P 1","2","1,4-Di(17-H-tetrabenzo[a,c,g,i]fluorenemethyl)benzene","1,4-Di(tetrabenzo[a,c,g,i]fluorenemethyl)benzene","","- C45 H45 O -","- C45 H45 O -","- C90 H90 O2 -","2","1","","Sampath, Srinivasan; Boopathi, A. A.; Mandal, A. B.","""Bottom-up"" self-assembly and ""cold crystallization"" of butterfly shaped tetrabenzofluorene molecules.","Physical chemistry chemical physics : PCCP","2016","18","31","21251","21258","10.1039/c6cp02662a","","","0.71073","MoKα","","0.1393","0.0706","","","0.1714","0.2082","","","","","","1.043","","","","has coordinates","185672","2020-10-21","18:00:00",""
"7225209","18.972","0.002","11.8654","0.0013","7.9166","0.0009","90","","90","","90","","1782.1","0.3","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C10 H12 F18 N P -","- C10 H12 F18 N P -","- C40 H48 F72 N4 P4 -","4","0.5","","Han, Xue; Ke, Jie; Suleiman, Norhidayah; Levason, William; Pugh, David; Zhang, Wenjian; Reid, Gillian; Licence, Peter; George, Michael W.","Phase behaviour and conductivity of supporting electrolytes in supercritical difluoromethane and 1,1-difluoroethane.","Physical chemistry chemical physics : PCCP","2016","18","21","14359","14369","10.1039/c6cp00466k","","","0.71073","MoKα","","0.0422","0.0391","","","0.1141","0.1176","","","","","","1.1","","","","has coordinates","183793","2020-10-21","18:00:00",""
"7225210","17.591","0.003","17.971","0.003","18.534","0.003","90","","90","","90","","5859.1","1.7","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C22 H36 F18 N P -","- C22 H36 F18 N P -","- C176 H288 F144 N8 P8 -","8","1","","Han, Xue; Ke, Jie; Suleiman, Norhidayah; Levason, William; Pugh, David; Zhang, Wenjian; Reid, Gillian; Licence, Peter; George, Michael W.","Phase behaviour and conductivity of supporting electrolytes in supercritical difluoromethane and 1,1-difluoroethane.","Physical chemistry chemical physics : PCCP","2016","18","21","14359","14369","10.1039/c6cp00466k","","","0.71073","MoKα","","0.097","0.0745","","","0.1165","0.124","","","","","","1.185","","","","has coordinates,has disorder","183793","2020-10-21","18:00:00",""
"7225211","13.312","0.006","28.997","0.013","13.523","0.006","90","","94.059","0.009","90","","5207","4","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C18 H36 F6 N2 O4 S2 -","- C18 H36 F6 N2 O4 S2 -","- C144 H288 F48 N16 O32 S16 -","8","4","","Han, Xue; Ke, Jie; Suleiman, Norhidayah; Levason, William; Pugh, David; Zhang, Wenjian; Reid, Gillian; Licence, Peter; George, Michael W.","Phase behaviour and conductivity of supporting electrolytes in supercritical difluoromethane and 1,1-difluoroethane.","Physical chemistry chemical physics : PCCP","2016","18","21","14359","14369","10.1039/c6cp00466k","","","0.71073","MoKα","","0.1276","0.0947","","","0.1823","0.2122","","","","","","1.097","","","","has coordinates,has disorder","183793","2020-10-21","18:00:00",""
"7225252","5.9523","0.0005","6.7864","0.0005","12.7209","0.0011","87.987","0.003","89.585","0.003","84.399","0.004","511.08","0.07","150","","150","","","","","","","","","3","P -1","-P 1","2","Methyl propionate","Methyl propanoate","","- C4 H8 O2 -","- C4 H8 O2 -","- C16 H32 O8 -","4","2","","McFarlane, Andrew R.; Geller, Hannah; Silverwood, Ian P.; Cooper, Richard I.; Watkin, David J.; Parker, Stewart F.; Winfield, John M.; Lennon, David","The application of inelastic neutron scattering to investigate the interaction of methyl propanoate with silica.","Physical chemistry chemical physics : PCCP","2016","18","26","17210","17216","10.1039/c6cp01276k","","","0.71073","MoKα","","0.0893","0.0644","","0.212","0.1851","0.212","","","","","","0.8768","","","","has coordinates","185665","2020-10-21","18:00:00",""
"7225267","24.442","0.004","15.052","0.003","8.5086","0.0015","90","","108.057","0.002","90","","2976.1","0.9","125","2","125","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H32 N2 O4 S2 -","- C34 H32 N2 O4 S2 -","- C136 H128 N8 O16 S8 -","4","0.5","","Payne, Abby-Jo; Hendsbee, Arthur D.; McAfee, Seth M.; Paul, Devproshad K.; Karan, Kunal; Welch, Gregory C.","Synthesis and structure-property relationships of phthalimide and naphthalimide based organic π-conjugated small molecules.","Physical chemistry chemical physics : PCCP","2016","18","21","14709","14719","10.1039/c6cp01596d","","","0.71073","MoKα","","0.0621","0.0453","","","0.1088","0.1178","","","","","","1.051","","","","has coordinates,has disorder","287940","2023-12-01","17:20:57",""
"7225268","5.271","0.007","9.681","0.013","28.26","0.04","90","","94.742","0.016","90","","1437","3","125","2","125","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C34 H32 N2 O4 S2 -","- C34 H32 N2 O4 S2 -","- C68 H64 N4 O8 S4 -","2","0.5","","Payne, Abby-Jo; Hendsbee, Arthur D.; McAfee, Seth M.; Paul, Devproshad K.; Karan, Kunal; Welch, Gregory C.","Synthesis and structure-property relationships of phthalimide and naphthalimide based organic π-conjugated small molecules.","Physical chemistry chemical physics : PCCP","2016","18","21","14709","14719","10.1039/c6cp01596d","","","0.71073","MoKα","","0.2543","0.1412","","","0.3028","0.3692","","","","","","1.013","","","","has coordinates","287940","2023-12-01","17:20:57",""
"7225269","8.87","0.013","9.773","0.014","13.13","0.03","94.98","0.02","93.06","0.02","116.609","0.015","1008","3","125","2","125","2","","","","","","","","5","P -1","-P 1","2","","","","- C48 H48 N2 O4 S2 -","- C48 H48 N2 O4 S2 -","- C48 H48 N2 O4 S2 -","1","0.5","","Payne, Abby-Jo; Hendsbee, Arthur D.; McAfee, Seth M.; Paul, Devproshad K.; Karan, Kunal; Welch, Gregory C.","Synthesis and structure-property relationships of phthalimide and naphthalimide based organic π-conjugated small molecules.","Physical chemistry chemical physics : PCCP","2016","18","21","14709","14719","10.1039/c6cp01596d","","","0.71073","MoKα","","0.2914","0.1161","","","0.2137","0.2638","","","","","","1.082","","","","has coordinates","287940","2023-12-01","17:20:57",""
"7225270","7.8929","0.0013","13.988","0.002","14.098","0.002","100.29","0.002","99.834","0.002","102.275","0.002","1460.7","0.4","125","2","125","2","","","","","","","","5","P -1","-P 1","2","","","","- C34 H32 N2 O4 S2 -","- C34 H32 N2 O4 S2 -","- C68 H64 N4 O8 S4 -","2","1","","Payne, Abby-Jo; Hendsbee, Arthur D.; McAfee, Seth M.; Paul, Devproshad K.; Karan, Kunal; Welch, Gregory C.","Synthesis and structure-property relationships of phthalimide and naphthalimide based organic π-conjugated small molecules.","Physical chemistry chemical physics : PCCP","2016","18","21","14709","14719","10.1039/c6cp01596d","","","0.71073","MoKα","","0.0707","0.0416","","","0.0905","0.1029","","","","","","1.016","","","","has coordinates","287940","2023-12-01","17:20:57",""
"7225336","20.1102","0.0008","26.5248","0.0007","21.3634","0.0005","90","","93.228","0.003","90","","11377.6","0.6","150.01","0.1","150.01","0.1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C86 H82 B10 N2 -","- C86 H82 B10 N2 -","- C344 H328 B40 N8 -","4","0.5","","Wang, Zhaojin; Jiang, Peng; Wang, Tianyu; Moxey, Graeme J.; Cifuentes, Marie P.; Zhang, Chi; Humphrey, Mark G.","Blue-shifted emission and enhanced quantum efficiency viaπ-bridge elongation in carbazole-carborane dyads.","Physical chemistry chemical physics : PCCP","2016","18","23","15719","15726","10.1039/c6cp02870e","","x-ray","1.54184","CuKα","","0.09","0.0634","","","0.1817","0.2023","","","","","","1.044","","","","has coordinates","183795","2020-10-21","18:00:00",""
"7225555","8.279","0.0004","8.3562","0.0004","19.2301","0.0009","100.217","0.002","98.258","0.002","96.502","0.002","1282.48","0.11","220","2","220","2","","","","","","","","5","P -1","-P 1","2","","","","- C33 H27 B F2 N2 -","- C33 H27 B F2 N2 -","- C66 H54 B2 F4 N4 -","2","1","","Obondi, Christopher O.; Lim, Gary N.; Karr, Paul A.; Nesterov, Vladimir N.; D'Souza, Francis","Photoinduced charge separation in wide-band capturing, multi-modular bis(donor styryl)BODIPY-fullerene systems.","Physical chemistry chemical physics : PCCP","2016","18","27","18187","18200","10.1039/c6cp03479a","","","0.71073","MoKα","","0.0979","0.0769","","","0.2091","0.2254","","","","","","1.003","","","","has coordinates","185669","2020-10-21","18:00:00",""
"7225576","8.027","0.008","18.689","0.018","4.965","0.005","90","","90","","90","","744.8","1.3","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- Li O4 P Pb -","- Li O4 P Pb -","- Li8 O32 P8 Pb8 -","8","2","","Han, Guopeng; Liu, Qiong; Wang, Ying; Su, Xin; Yang, Zhihua; Pan, Shilie","Experimental and theoretical studies on the linear and nonlinear optical properties of lead phosphate crystals LiPbPO4.","Physical chemistry chemical physics : PCCP","2016","18","28","19123","19129","10.1039/c6cp02672a","","","0.71073","MoKα","","0.0412","0.0352","","","0.0811","0.0853","","","","","","1.024","","","","has coordinates","185674","2020-10-21","18:00:00",""
"7225645","15.8817","0.0011","17.5053","0.0015","17.8702","0.0014","90","","90","","90","","4968.2","0.7","290","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- C20 H21 Cd N4 O7.5 -","- C20 H21 Cd N4 O7.5 -","- C160 H168 Cd8 N32 O60 -","8","1","","Gao, Song; Fan, Rui Qing; Wang, Xin Ming; Wei, Li Guo; Song, Yang; Du, Xi; Xing, Kai; Wang, Ping; Yang, Yu Lin","Thermally-induced single-crystal-to-single-crystal transformations from a 2D two-fold interpenetrating square lattice layer to a 3D four-fold interpenetrating diamond framework and its application in dye-sensitized solar cells.","Physical chemistry chemical physics : PCCP","2016","18","28","19001","19010","10.1039/c6cp02530g","","","0.71073","MoKα","","0.1087","0.0875","","","0.1531","0.1917","","","","","","1.043","","","","has coordinates","185673","2020-10-21","18:00:00",""
"7225646","13.846","0.003","16.556","0.003","8.239","0.0016","90","","90","","90","","1888.7","0.6","293","2","293","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C20 H14 Cd N4 O4 -","- C20 H14 Cd N4 O4 -","- C80 H56 Cd4 N16 O16 -","4","0.5","","Gao, Song; Fan, Rui Qing; Wang, Xin Ming; Wei, Li Guo; Song, Yang; Du, Xi; Xing, Kai; Wang, Ping; Yang, Yu Lin","Thermally-induced single-crystal-to-single-crystal transformations from a 2D two-fold interpenetrating square lattice layer to a 3D four-fold interpenetrating diamond framework and its application in dye-sensitized solar cells.","Physical chemistry chemical physics : PCCP","2016","18","28","19001","19010","10.1039/c6cp02530g","","","0.71073","MoKα","","0.0419","0.0318","","","0.0816","0.0865","","","","","","1.06","","","","has coordinates","185673","2020-10-21","18:00:00",""
"7225656","7.3864","0.0004","12.0203","0.0007","12.5938","0.0007","90","","103.725","0.006","90","","1086.23","0.11","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C9 H16 N4 O -","- C9 H16 N4 O -","- C36 H64 N16 O4 -","4","1","","Zanatta, Marcileia; Girard, Anne-Lise; Marin, Graciane; Ebeling, Gunter; Dos Santos, Francisco P.; Valsecchi, Chiara; Stassen, Hubert; Livotto, Paolo R.; Lewis, William; Dupont, Jairton","Confined water in imidazolium based ionic liquids: a supramolecular guest@host complex case.","Physical chemistry chemical physics : PCCP","2016","18","27","18297","18304","10.1039/c6cp03112a","","x-ray","1.54184","CuKα","","0.0542","0.0509","","","0.1423","0.1456","","","","","","1.06","","","","has coordinates","185666","2020-10-21","18:00:00",""
"7225657","8.84","0.0005","15.0313","0.0009","11.9237","0.0007","90","","111.183","0.001","90","","1477.33","0.15","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,5-bis(trifluoromethyl)-3-[dimethylaminophenyl] methylene-2,4-pentanedione","","- C14 H11 F6 N O2 -","- C14 H11 F6 N O2 -","- C56 H44 F24 N4 O8 -","4","1","","Mróz, M M; Benedini, S.; Forni, A.; Botta, C.; Pasini, D.; Cariati, E.; Virgili, T.","Long-living optical gain induced by solvent viscosity in a push-pull molecule.","Physical chemistry chemical physics : PCCP","2016","18","27","18289","18296","10.1039/c6cp02988d","","","0.71073","MoKα","","0.0515","0.042","","","0.1095","0.1188","","","","","","1.035","","","","has coordinates","185667","2020-10-21","18:00:00",""
"7225758","14.4715","0.0011","20.1344","0.0015","20.747","0.0016","90","","98.1469","0.001","90","","5984.1","0.8","90","0.2","90","0.2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C120 H120 Au8 N4 O8 P8 S2 -","- C120 H120 Au8 N4 O8 P8 S2 -","- C240 H240 Au16 N8 O16 P16 S4 -","2","0.5","","Iwasaki, Mitsuhiro; Kobayashi, Naoki; Shichibu, Yukatsu; Konishi, Katsuaki","Facile modulation of optical properties of octagold clusters through the control of ligand-mediated interactions.","Physical chemistry chemical physics : PCCP","2016","18","28","19433","19439","10.1039/c6cp03129c","","","0.71073","MoKα","","0.0769","0.0541","","","0.1386","0.1678","","","","","","1.12","","","","has coordinates,has disorder","185675","2020-10-21","18:00:00",""
"7225759","33.432","0.006","17.913","0.003","24.121","0.004","90","","102.277","0.002","90","","14115","4","90","0.2","90","0.2","","","","","","","","10","C 1 2/c 1","-C 2yc","15","","","","- C121 H122 Au8 B2 Cl4 F8 N2 O P8 S2 -","- C121 H122 Au8 B2 Cl4 F8 N2 O P8 S2 -","- C484 H488 Au32 B8 Cl16 F32 N8 O4 P32 S8 -","4","0.5","","Iwasaki, Mitsuhiro; Kobayashi, Naoki; Shichibu, Yukatsu; Konishi, Katsuaki","Facile modulation of optical properties of octagold clusters through the control of ligand-mediated interactions.","Physical chemistry chemical physics : PCCP","2016","18","28","19433","19439","10.1039/c6cp03129c","","","0.71073","MoKα","","0.1178","0.0659","","","0.1743","0.2099","","","","","","1.061","","","","has coordinates,has disorder","185675","2020-10-21","18:00:00",""
"7225828","27.6565","0.0009","10.6992","0.0003","24.5174","0.0007","90","","94.143","0.003","90","","7235.8","0.4","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C72 H78 Al2 Dy2 N6 O18 -","- C72 H78 Al2 Dy2 N6 O18 -","- C288 H312 Al8 Dy8 N24 O72 -","4","0.5","","Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.","Multiple superhyperfine fields in a {DyFe2Dy} coordination cluster revealed using bulk susceptibility and (57)Fe Mössbauer studies.","Physical chemistry chemical physics : PCCP","2016","18","31","21469","21480","10.1039/c6cp02942f","","","0.71073","MoKα","","0.031","0.0255","","","0.0551","0.0581","","","","","","1.064","","","","has coordinates","185670","2020-10-21","18:00:00",""
"7225829","28.4714","0.0005","10.5419","0.0002","24.4309","0.0005","90","","94.949","0.002","90","","7305.4","0.2","180","2","180","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C72 H78 Dy2 Fe2 N6 O18 -","- C72 H78 Dy2 Fe2 N6 O18 -","- C288 H312 Dy8 Fe8 N24 O72 -","4","0.5","","Peng, Yan; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.","Multiple superhyperfine fields in a {DyFe2Dy} coordination cluster revealed using bulk susceptibility and (57)Fe Mössbauer studies.","Physical chemistry chemical physics : PCCP","2016","18","31","21469","21480","10.1039/c6cp02942f","","","0.71073","MoKα","","0.0345","0.029","","","0.0583","0.0603","","","","","","1.123","","","","has coordinates","185670","2020-10-21","18:00:00",""
"7225830","11.5545","0.0005","19.8056","0.0009","9.1539","0.0004","90","","94.097","0.003","90","","2089.46","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H17 N5 Ni O3 -","- C25 H17 N5 Ni O3 -","- C100 H68 N20 Ni4 O12 -","4","1","","Majee, Karunamay; Patel, Jully; Rai, Surabhi; Das, Babulal; Panda, Binata; Padhi, Sumanta Kumar","Proton reduction by a nickel complex with an internal quinoline moiety for proton relay.","Physical chemistry chemical physics : PCCP","2016","18","31","21640","21650","10.1039/c6cp03034c","","","0.71073","MoKα","","0.1267","0.0578","","","0.1413","0.1753","","","","","","0.933","","","","has coordinates","185671","2020-10-21","18:00:00",""
"7225851","7.5613","0.0002","18.8087","0.0003","11.8932","0.0002","90","","104.691","0.002","90","","1636.13","0.06","150","2","150","2","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C12 H19 Cl N2 O2 Sn2 -","- C12 H19 Cl N2 O2 Sn2 -","- C48 H76 Cl4 N8 O8 Sn8 -","4","1","","Arjmand, F.; Sharma, S.; Usman, M.; Leu, B. M.; Hu, M. Y.; Toupet, L.; Gosztola, D.; Tabassum, S.","Vibrational dynamics (IR, Raman, NRVS) and a DFT study of a new antitumor tetranuclearstannoxane cluster, Sn(iv)-oxo-{di-o-vanillin} dimethyl dichloride.","Physical chemistry chemical physics : PCCP","2016","18","27","17805","17809","10.1039/c6cp02914k","","x-ray","1.54184","CuKα","","0.0622","0.0604","","","0.1584","0.1624","","","","","","1.097","","","","has coordinates","185668","2020-10-21","18:00:00",""
"7225869","17.8204","0.0016","9.9753","0.0009","15.6487","0.0014","90","","90","","90","","2781.8","0.4","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C8 H19 Mg N O10 -","- C8 H19 Mg N O10 -","- C64 H152 Mg8 N8 O80 -","8","2","","Eisenberg, David; Stroek, Wowa; Geels, Norbert J.; Tanase, Stefania; Ferbinteanu, Marilena; Teat, Simon J.; Mettraux, Pierre; Yan, Ning; Rothenberg, Gadi","A rational synthesis of hierarchically porous, N-doped carbon from Mg-based MOFs: understanding the link between nitrogen content and oxygen reduction electrocatalysis.","Physical chemistry chemical physics : PCCP","2016","18","30","20778","20783","10.1039/c6cp04132a","","","0.7749","synchrotron","","0.0526","0.0415","","","0.0929","0.0975","","","","","","1.03","","","","has coordinates,has disorder","185664","2020-10-21","18:00:00",""
"7225870","7.1443","0.0001","10.058","0.0002","16.3322","0.0011","90","","90.905","0.006","90","","1173.44","0.08","293","","293","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H12 K Mg N O9 -","- C6 H12 K Mg N O9 -","- C24 H48 K4 Mg4 N4 O36 -","4","1","","Eisenberg, David; Stroek, Wowa; Geels, Norbert J.; Tanase, Stefania; Ferbinteanu, Marilena; Teat, Simon J.; Mettraux, Pierre; Yan, Ning; Rothenberg, Gadi","A rational synthesis of hierarchically porous, N-doped carbon from Mg-based MOFs: understanding the link between nitrogen content and oxygen reduction electrocatalysis.","Physical chemistry chemical physics : PCCP","2016","18","30","20778","20783","10.1039/c6cp04132a","","","0.71075","MoKα","","0.0424","0.0305","","","0.0682","0.0889","","","","","","1.182","","","","has coordinates","185664","2020-10-21","18:00:00",""
"7226109","7.5357","0.0006","17.1542","0.0011","10.8286","0.0009","90","","102.802","0.009","90","","1365","0.19","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","MP(DNP)","2,4-dinitrophenol-1-methylpiperidine (1:1)","","- C12 H17 N3 O5 -","- C12 H17 N3 O5 -","- C48 H68 N12 O20 -","4","1","","Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen","Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies.","Physical chemistry chemical physics : PCCP","2016","18","31","21600","21609","10.1039/c6cp03797f","","","0.71073","MoKα","","0.0976","0.057","","","0.1283","0.1521","","","","","","1.025","","","","has coordinates","184814","2020-10-21","18:00:00",""
"7226110","3.8269","0.0004","15.7916","0.0015","17.2303","0.0016","90","","91.29","","90","","1041.01","0.18","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","2-(naphthalen-1-ylmethylene)malononitrile","2-(naphthalen-1-ylmethylene)malononitrile","","- C14 H8 N2 -","- C14 H8 N2 -","- C56 H32 N8 -","4","1","","Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen","Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies.","Physical chemistry chemical physics : PCCP","2016","18","31","21600","21609","10.1039/c6cp03797f","","","0.71073","MoKα","","0.08","0.046","","","0.101","0.1224","","","","","","0.986","","","","has coordinates","184814","2020-10-21","18:00:00",""
"7226111","9.271","0.005","8.507","0.005","21.337","0.005","90","0.005","93.69","0.005","90","0.005","1679.3","1.4","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1H-Chromene","ethyl 2-amino-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate","","- C17 H18 N2 O5 -","- C17 H18 N2 O5 -","- C68 H72 N8 O20 -","4","1","","Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen","Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies.","Physical chemistry chemical physics : PCCP","2016","18","31","21600","21609","10.1039/c6cp03797f","","","0.71073","MoKα","","0.146","0.0876","","","0.236","0.2815","","","","","","1.061","","","","has coordinates","184814","2020-10-21","18:00:00",""
"7226174","13.6811","0.0011","11.8839","0.0012","7.3549","0.0006","90","","90","","90","","1195.8","0.18","293","2","293","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C13 H14 N2 O3 -","- C13 H14 N2 O3 -","- C52 H56 N8 O12 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Mandal, Prasun K.","Solvent H-bond accepting ability induced conformational change and its influence towards fluorescence enhancement and dual fluorescence of hydroxy meta-GFP chromophore analogue.","Physical chemistry chemical physics : PCCP","2016","18","35","24332","24342","10.1039/c6cp04219h","","","0.7107","MoKα","","0.063","0.0535","","","0.13","0.1403","","","","","","1.065","","","","has coordinates","186490","2020-10-21","18:00:00",""
"7226175","8.3642","0.0005","7.8279","0.0005","20.8234","0.0014","90","","90.819","0.006","90","","1363.25","0.15","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H16 N2 O3 -","- C14 H16 N2 O3 -","- C56 H64 N8 O12 -","4","1","","Chatterjee, Tanmay; Mandal, Mrinal; Mandal, Prasun K.","Solvent H-bond accepting ability induced conformational change and its influence towards fluorescence enhancement and dual fluorescence of hydroxy meta-GFP chromophore analogue.","Physical chemistry chemical physics : PCCP","2016","18","35","24332","24342","10.1039/c6cp04219h","","","0.71073","MoKα","","0.09","0.0694","","","0.2087","0.222","","","","","","1.147","","","","has coordinates","186490","2020-10-21","18:00:00",""
"7226363","12.773","0.002","13.042","0.002","13.81","0.002","76.503","0.003","78.2","0.003","83.064","0.003","2183.3","0.6","173","2","173","2","","","","","","","synthesis as described","6","P -1","-P 1","2","","","","- C36 H50 Cu4 I4 N S3 -","- C36 H50 Cu4 I4 N S3 -","- C72 H100 Cu8 I8 N2 S6 -","2","1","","Bonnot, Antoine; Karsenti, Paul-Ludovic; Juvenal, Frank; Golz, Christopher; Strohmann, Carsten; Fortin, Daniel; Knorr, Michael; Harvey, Pierre D.","The 3D [(Cu2Br2){μ-EtS(CH2)4SEt}]n material: a rare example of a coordination polymer exhibiting triplet-triplet annihilation.","Physical chemistry chemical physics : PCCP","2016","18","36","24845","24849","10.1039/c6cp04728a","","x-ray","0.71073","MoKα","","0.0233","0.0187","","","0.0407","0.0417","","","","","","1.083","","","","has coordinates","187202","2020-10-21","18:00:00",""
"7226364","11.9745","0.0005","20.6966","0.0008","26.9669","0.0011","90","","98.373","0.003","90","","6612","0.5","173","2","173","2","","","","","","","synthesis as described","6","P 1 21/n 1","-P 2yn","14","","","","- C59 H89 Cu4 I4 N S4 -","- C59 H89 Cu4 I4 N S4 -","- C236 H356 Cu16 I16 N4 S16 -","4","1","","Bonnot, Antoine; Karsenti, Paul-Ludovic; Juvenal, Frank; Golz, Christopher; Strohmann, Carsten; Fortin, Daniel; Knorr, Michael; Harvey, Pierre D.","The 3D [(Cu2Br2){μ-EtS(CH2)4SEt}]n material: a rare example of a coordination polymer exhibiting triplet-triplet annihilation.","Physical chemistry chemical physics : PCCP","2016","18","36","24845","24849","10.1039/c6cp04728a","","x-ray","1.54186","CuKα","","0.1771","0.1052","","","0.2583","0.302","","","","","","0.981","","","","has coordinates","187202","2020-10-21","18:00:00",""
"7226478","10.8078","0.0006","6.1587","0.0003","7.7148","0.0004","90","","104.196","0.005","90","","497.83","0.05","95","0.8","95","0.8","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Dichlorophosphanyl Isocyanate","","","- C Cl2 N O P -","- C Cl2 N O P -","- C4 Cl8 N4 O4 P4 -","4","1","","Li, Dingqing; Schwabedissen, Jan; Stammler, Hans-Georg; Mitzel, Norbert W.; Willner, Helge; Zeng, Xiaoqing","Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state.","Physical chemistry chemical physics : PCCP","2016","18","37","26245","26253","10.1039/c6cp05377g","","","0.7107","MoKα","","0.0315","0.0286","","","0.0698","0.0717","","","","","","1.092","","","","has coordinates","187203","2020-10-21","18:00:00",""
"7226487","7.3977","0.0005","11.6656","0.0007","20.3981","0.0013","76.247","0.003","83.564","0.003","88.301","0.004","1699.07","0.19","130","2","130","2","","","","","","","","4","P -1","-P 1","2","CDME","","","- C22 H17 N O4 -","- C22 H17 N O4 -","- C88 H68 N4 O16 -","4","2","","Lifshits, Liubov M.; Budkina, Darya S.; Singh, Varun; Matveev, Sergey M.; Tarnovsky, Alexander N.; Klosterman, Jeremy K.","Solution-state photophysics of N-carbazolyl benzoate esters: dual emission and order of states in twisted push-pull chromophores.","Physical chemistry chemical physics : PCCP","2016","18","39","27671","27683","10.1039/c6cp04619c","","","1.54178","CuKα","","0.0645","0.0478","","","0.1004","0.109","","","","","","1.048","","","","has coordinates","188311","2020-10-21","18:00:00",""
"7226488","20.7631","0.0005","3.953","0.0001","18.9724","0.0004","90","","99.996","0.001","90","","1533.55","0.06","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","CME","CPB 2","","- C21 H17 N O2 -","- C21 H17 N O2 -","- C84 H68 N4 O8 -","4","1","","Lifshits, Liubov M.; Budkina, Darya S.; Singh, Varun; Matveev, Sergey M.; Tarnovsky, Alexander N.; Klosterman, Jeremy K.","Solution-state photophysics of N-carbazolyl benzoate esters: dual emission and order of states in twisted push-pull chromophores.","Physical chemistry chemical physics : PCCP","2016","18","39","27671","27683","10.1039/c6cp04619c","","","1.54178","CuKα","","0.0548","0.0423","","","0.0934","0.0995","","","","","","1.062","","","","has coordinates","188311","2020-10-21","18:00:00",""
"7226542","10.0179","0.0008","12.2989","0.0011","17.6698","0.0016","100.592","0.005","95.431","0.005","102.457","0.005","2069.1","0.3","298","2","298.15","","","","","","","","","7","P -1","-P 1","2","","","","- C34 H24 Eu F12 N O8 S4 -","- C34 H24 Eu F12 N O8 S4 -","- C68 H48 Eu2 F24 N2 O16 S8 -","2","1","","Yi, Sijing; Yao, Meihuan; Wang, Jiao; Chen, Xiao","Highly luminescent and stable lyotropic liquid crystals based on a europium β-diketonate complex bridged by an ethylammonium cation.","Physical chemistry chemical physics : PCCP","2016","18","39","27603","27612","10.1039/c6cp05940f","","","0.71","MoKα","","0.0446","0.038","","","0.1012","0.1072","","","","","","1.058","","","","has coordinates","187201","2020-10-21","18:00:00",""
"7226665","17.6078","0.0006","15.0214","0.0005","18.074","0.0006","90","","90","","90","","4780.5","0.3","100","2","100.15","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C14 H12 Ag F18 N4 P -","- C14 H12 Ag F18 N4 P -","- C112 H96 Ag8 F144 N32 P8 -","8","1","","Pliquett, Daniel; Schulz, Peter S.; Heinemann, Frank W.; Bause, Angela; Wasserscheid, Peter","Liquid silver tris(perfluoroethyl)trifluorophosphate salts as new media for propene/propane separation.","Physical chemistry chemical physics : PCCP","2016","18","40","28242","28253","10.1039/c6cp05653a","","","0.71073","MoKα","","0.0687","0.0426","","","0.0873","0.099","","","","","","1.145","","","","has coordinates,has disorder","188316","2020-10-21","18:00:00",""
"7226666","9.6624","0.0019","14.99","0.003","12.85","0.003","90","","93.695","0.003","90","","1857.3","0.7","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H6 Ag F18 N2 P -","- C10 H6 Ag F18 N2 P -","- C40 H24 Ag4 F72 N8 P4 -","4","1","","Pliquett, Daniel; Schulz, Peter S.; Heinemann, Frank W.; Bause, Angela; Wasserscheid, Peter","Liquid silver tris(perfluoroethyl)trifluorophosphate salts as new media for propene/propane separation.","Physical chemistry chemical physics : PCCP","2016","18","40","28242","28253","10.1039/c6cp05653a","","","0.71073","MoKα","","0.034","0.0227","","","0.0494","0.0552","","","","","","1.068","","","","has coordinates,has disorder","188316","2020-10-21","18:00:00",""
"7226667","12.8087","0.0016","10.5095","0.0014","16.822","0.002","90","","100.596","0.002","90","","2225.8","0.5","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C16 H10 Ag F18 N2 P -","- C16 H10 Ag F18 N2 P -","- C64 H40 Ag4 F72 N8 P4 -","4","1","","Pliquett, Daniel; Schulz, Peter S.; Heinemann, Frank W.; Bause, Angela; Wasserscheid, Peter","Liquid silver tris(perfluoroethyl)trifluorophosphate salts as new media for propene/propane separation.","Physical chemistry chemical physics : PCCP","2016","18","40","28242","28253","10.1039/c6cp05653a","","","0.71073","MoKα","","0.0243","0.0194","","","0.0438","0.0466","","","","","","0.964","","","","has coordinates","188316","2020-10-21","18:00:00",""
"7226671","26.576","0.002","14.451","0.002","27.285","0.002","90","","111.21","0.04","90","","9769","3","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","Gua5[EuDOTMP]*12.5H2O","","","- C17 H79 Eu N19 O24.5 P4 -","- C17 H46 Eu N19 O24.5 P4 -","- C136 H368 Eu8 N152 O196 P32 -","8","2","","Janicki, Rafał; Kędziorski, Andrzej; Mondry, Anna","The first example of ab initio calculations of f-f transitions for the case of [Eu(DOTP)](5-) complex-experiment versus theory.","Physical chemistry chemical physics : PCCP","2016","18","40","27808","27817","10.1039/c6cp05284c","","","0.71073","MoKα","","0.0628","0.0518","","","0.1507","0.1627","","","","","","1.16","","","","has coordinates","188319","2020-10-21","18:00:00",""
"7226672","12.5231","0.001","12.5231","0.001","24.8781","0.0004","90","","90","","90","","3901.6","0.4","100","2","100","2","","","","","","","","7","P 4 c c","P 4 -2c","103","","","","- C12 H46 Eu K5 N4 O23 P4 -","- C12 H24 Eu K5 N4 O23 P4 -","- C48 H96 Eu4 K20 N16 O92 P16 -","4","0.5","","Janicki, Rafał; Kędziorski, Andrzej; Mondry, Anna","The first example of ab initio calculations of f-f transitions for the case of [Eu(DOTP)](5-) complex-experiment versus theory.","Physical chemistry chemical physics : PCCP","2016","18","40","27808","27817","10.1039/c6cp05284c","","","0.71073","MoKα","","0.0532","0.0447","","","0.134","0.1399","","","","","","1.19","","","","has coordinates","188319","2020-10-21","18:00:00",""
"7226699","10.1252","0.0003","10.2626","0.0004","13.4382","0.0005","97.847","0.001","97.577","0.001","113.879","0.002","1237.61","0.08","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H24 N5 O -","- C32 H24 N5 O -","- C64 H48 N10 O2 -","2","1","","Dresselhaus, Thomas; Eusterwiemann, Steffen; Matuschek, David R.; Daniliuc, Constantin G.; Janka, Oliver; Pöttgen, Rainer; Studer, Armido; Neugebauer, Johannes","Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies.","Physical chemistry chemical physics : PCCP","2016","18","40","28262","28273","10.1039/c6cp05875b","","","0.71073","MoKα","","0.0633","0.0498","","","0.118","0.1274","","","","","","1.018","","","","has coordinates","188318","2020-10-21","18:00:00",""
"7226700","19.1687","0.0002","16.52","0.0003","17.427","0.0003","90","","123.08","0.001","90","","4624.05","0.14","223","2","223","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C25 H23 N4 O Si -","- C25 H23 N4 O Si -","- C200 H184 N32 O8 Si8 -","8","1","","Dresselhaus, Thomas; Eusterwiemann, Steffen; Matuschek, David R.; Daniliuc, Constantin G.; Janka, Oliver; Pöttgen, Rainer; Studer, Armido; Neugebauer, Johannes","Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies.","Physical chemistry chemical physics : PCCP","2016","18","40","28262","28273","10.1039/c6cp05875b","","","0.71073","MoKα","","0.0914","0.0631","","","0.1138","0.1306","","","","","","1.096","","","","has coordinates,has disorder","188318","2020-10-21","18:00:00",""
"7226701","10.513","0.001","18.2406","0.0006","10.6648","0.0006","90","","119.261","0.004","90","","1784.2","0.2","223","2","223","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H15 N4 O -","- C22 H15 N4 O -","- C88 H60 N16 O4 -","4","1","","Dresselhaus, Thomas; Eusterwiemann, Steffen; Matuschek, David R.; Daniliuc, Constantin G.; Janka, Oliver; Pöttgen, Rainer; Studer, Armido; Neugebauer, Johannes","Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies.","Physical chemistry chemical physics : PCCP","2016","18","40","28262","28273","10.1039/c6cp05875b","","","1.54178","CuKα","","0.0681","0.0462","","","0.1115","0.1274","","","","","","1.035","","","","has coordinates","188318","2020-10-21","18:00:00",""
"7226709","8.0388","0.0006","9.3156","0.0011","12.0288","0.0013","90","","90.792","0.008","90","","900.71","0.16","375","2","375","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Al N2 Na O12 -","- C10 H22 Al N2 Na O12 -","- C20 H44 Al2 N4 Na2 O24 -","2","0.5","","Ptak, Maciej; Mączka, Mirosław; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław; Pawlus, S.","Phase transitions and chromium(iii) luminescence in perovskite-type [C2H5NH3][Na0.5CrxAl0.5-x(HCOO)3] (x = 0, 0.025, 0.5), correlated with structural, dielectric and phonon properties.","Physical chemistry chemical physics : PCCP","2016","18","42","29629","29640","10.1039/c6cp05151k","","x-ray","0.71073","MoKα","","0.0931","0.0543","","","0.1201","0.1456","","","","","","1.033","","","","has coordinates,has disorder","188320","2020-10-21","18:00:00",""
"7226710","8.0343","0.0003","9.231","0.0004","11.9465","0.0005","90","","90.966","0.003","90","","885.88","0.06","270","2","270","2","","","","","","","","6","P 1 n 1","P -2yac","7","","","","- C10 H22 Al N2 Na O12 -","- C10 H22 Al N2 Na O12 -","- C20 H44 Al2 N4 Na2 O24 -","2","1","","Ptak, Maciej; Mączka, Mirosław; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław; Pawlus, S.","Phase transitions and chromium(iii) luminescence in perovskite-type [C2H5NH3][Na0.5CrxAl0.5-x(HCOO)3] (x = 0, 0.025, 0.5), correlated with structural, dielectric and phonon properties.","Physical chemistry chemical physics : PCCP","2016","18","42","29629","29640","10.1039/c6cp05151k","","x-ray","0.71073","MoKα","","0.0661","0.05","","","0.0932","0.1047","","","","","","1.039","","","","has coordinates","287753","2023-11-23","09:34:45",""
"7226711","8.10474","0.00009","9.26392","0.00011","12.04593","0.00014","90","","91.1766","0.001","90","","904.238","0.018","297","2","297","2","","","","","","","","6","P 1 n 1","P -2yac","7","","","","- C10 H22 Cr N2 Na O12 -","- C10 H22 Cr N2 Na O12 -","- C20 H44 Cr2 N4 Na2 O24 -","2","1","","Ptak, Maciej; Mączka, Mirosław; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław; Pawlus, S.","Phase transitions and chromium(iii) luminescence in perovskite-type [C2H5NH3][Na0.5CrxAl0.5-x(HCOO)3] (x = 0, 0.025, 0.5), correlated with structural, dielectric and phonon properties.","Physical chemistry chemical physics : PCCP","2016","18","42","29629","29640","10.1039/c6cp05151k","","","0.71073","MoKα","","0.0295","0.0247","","","0.0576","0.06","","","","","","1.178","","","","has coordinates","188320","2020-10-21","18:00:00",""
"7226712","8.1066","0.0006","9.3455","0.0011","12.1283","0.0013","90","","91.062","0.008","90","","918.68","0.16","400","2","400","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr N2 Na O12 -","- C10 H22 Cr N2 Na O12 -","- C20 H44 Cr2 N4 Na2 O24 -","2","0.5","","Ptak, Maciej; Mączka, Mirosław; Gągor, Anna; Sieradzki, Adam; Bondzior, Bartosz; Dereń, Przemysław; Pawlus, S.","Phase transitions and chromium(iii) luminescence in perovskite-type [C2H5NH3][Na0.5CrxAl0.5-x(HCOO)3] (x = 0, 0.025, 0.5), correlated with structural, dielectric and phonon properties.","Physical chemistry chemical physics : PCCP","2016","18","42","29629","29640","10.1039/c6cp05151k","","","0.71073","MoKα","","0.0622","0.0407","","","0.0954","0.1039","","","","","","1.056","","","","has coordinates,has disorder","188320","2020-10-21","18:00:00",""
"7226772","7.034","","14.9894","0.0001","13.8939","0.0001","90","","96.387","0.001","90","","1455.82","0.015","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Piroxicam","","- C15 H13 N3 O4 S -","- C15 H13 N3 O4 S -","- C60 H52 N12 O16 S4 -","4","1","","Lai, Felcia; Du, Jonathan J.; Williams, Peter A.; Váradi, Linda; Baker, Daniel; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.","A comparison of the experimental and theoretical charge density distributions in two polymorphic modifications of piroxicam.","Physical chemistry chemical physics : PCCP","2016","18","41","28802","28818","10.1039/c6cp02690g","","","0.71073","MoKα","","0.0427","0.0348","","","0.0974","0.1021","","","","","","1.045","","","","has coordinates","188312","2020-10-21","18:00:00",""
"7226773","10.3465","0.0001","12.7126","0.0001","12.8098","0.0001","102.78","0.001","99.985","0.001","108.728","0.001","1500.67","0.03","150","2","150","2","","","","","","","","5","P -1","-P 1","2","Piroxicam monohydrate","Piroxicam monohydrate","","- C15 H15 N3 O5 S -","- C15 H15 N3 O5 S -","- C60 H60 N12 O20 S4 -","4","2","","Lai, Felcia; Du, Jonathan J.; Williams, Peter A.; Váradi, Linda; Baker, Daniel; Groundwater, Paul W.; Overgaard, Jacob; Platts, James A.; Hibbs, David E.","A comparison of the experimental and theoretical charge density distributions in two polymorphic modifications of piroxicam.","Physical chemistry chemical physics : PCCP","2016","18","41","28802","28818","10.1039/c6cp02690g","","","0.71073","MoKα","","0.0515","0.0367","","","0.1011","0.1121","","","","","","1.066","","","","has coordinates","188312","2020-10-21","18:00:00",""
"7226779","14.649","0.0007","14.7296","0.0007","23.2685","0.0012","103.447","0.001","96.362","0.002","91.092","0.002","4847.8","0.4","100","2","100","2","","","","","","","","7","P -1","-P 1","2","[Os(H)(CO)(bpy)(tpp)2]+.PF6-.C7 H8","","","- C54 H47 F6 N2 O Os P6 -","- C54 H46.5 F6 N2 O Os P3 -","- C216 H186 F24 N8 O4 Os4 P12 -","4","2","","Kamecka, Anna; Suwińska, Kinga; Kapturkiewicz, Andrzej","Heteroleptic [Os(H)(CO)(N(∧)N)(tpp)2](+) and [Os(Cl)(CO)(N(∧)N)(tpp)2](+) complexes - comparative studies of their luminescence properties.","Physical chemistry chemical physics : PCCP","2016","18","41","28982","28996","10.1039/c6cp05856f","","","0.71073","MoKα","","0.0558","0.0441","","","0.0859","0.0886","","","","","","1.286","","","","has coordinates,has disorder","188313","2020-10-21","18:00:00",""
"7226780","28.557","0.002","28.557","0.002","11.9682","0.0009","90","","90","","90","","9760.1","1.2","100","2","100","2","","","","","","","","8","P 42/n","-P 4bc","86","[Os(Cl)(CO)(bpy)(tpp)2]+.PF6-.0.5toluene","","","- C50.5 H42 Cl F6 N2 O Os P3 -","- C50.5 H42 Cl F6 N2 O Os P2.8125 -","- C404 H336 Cl8 F48 N16 O8 Os8 P22.5 -","8","","","Kamecka, Anna; Suwińska, Kinga; Kapturkiewicz, Andrzej","Heteroleptic [Os(H)(CO)(N(∧)N)(tpp)2](+) and [Os(Cl)(CO)(N(∧)N)(tpp)2](+) complexes - comparative studies of their luminescence properties.","Physical chemistry chemical physics : PCCP","2016","18","41","28982","28996","10.1039/c6cp05856f","","","0.71073","MoKα","","0.0686","0.0486","","","0.0842","0.0895","","","","","","1.108","","","","has coordinates,has disorder","188313","2020-10-21","18:00:00",""
"7226781","16.1119","0.0011","7.0151","0.0006","21.1805","0.0014","90","","96.396","0.005","90","","2379.1","0.3","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C26 H34 Co N4 O4 -","- C26 H34 Co N4 O4 -","- C104 H136 Co4 N16 O16 -","4","1","","Peng, Yan; Bodenstein, Tilmann; Fink, Karin; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.","Magnetic anisotropy of a Co(II) single ion magnet with distorted trigonal prismatic coordination: theory and experiment.","Physical chemistry chemical physics : PCCP","2016","18","43","30135","30143","10.1039/c6cp03157a","","","0.71073","MoKα","","0.0415","0.0326","","","0.0842","0.0867","","","","","","0.989","","","","has coordinates","188315","2020-10-21","18:00:00",""
"7226872","27.601","0.01","10.773","0.004","7.699","0.003","90","","90","","90","","2289.3","1.5","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C25 H19 F3 N2 O5 S -","- C25 H19 F3 N2 O5 S -","- C100 H76 F12 N8 O20 S4 -","4","1","","Emenike, Bright U.; Bey, Sara N.; Spinelle, Ronald A.; Jones, Jacob T.; Yoo, Barney; Zeller, Matthias","Cationic CHπ interactions as a function of solvation.","Physical chemistry chemical physics : PCCP","2016","18","45","30940","30945","10.1039/c6cp06800f","","","0.71073","MoKα","","0.0589","0.0389","","","0.0821","0.0912","","","","","","1.03","","","","has coordinates,has disorder","190284","2020-10-21","18:00:00",""
"7226893","8.296","0.003","10.559","0.004","22.575","0.008","87.07","0.018","89.387","0.016","82.151","0.019","1956.4","1.2","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H55 N O11 S -","- C40 H55 N O11 S -","- C80 H110 N2 O22 S2 -","2","1","","Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne","A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.","Physical chemistry chemical physics : PCCP","2016","18","43","29999","30008","10.1039/c6cp05848e","","","0.71073","MoKα","","0.2252","0.0885","","","0.2031","0.272","","","","","","1","","","","has coordinates,has disorder","188314","2020-10-21","18:00:00",""
"7226894","7.1974","0.0005","12.5766","0.001","14.1544","0.0011","78.981","0.005","87.111","0.005","83.558","0.005","1249.13","0.17","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","","","- C28 H29 N O8 S -","- C28 H29 N O8 S -","- C56 H58 N2 O16 S2 -","2","1","","Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne","A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.","Physical chemistry chemical physics : PCCP","2016","18","43","29999","30008","10.1039/c6cp05848e","","","0.71073","MoKα","","0.0698","0.0449","","","0.1072","0.1204","","","","","","1.032","","","","has coordinates","188314","2020-10-21","18:00:00",""
"7226895","13.2946","0.0012","11.5487","0.001","22.664","0.002","90","","101.108","0.005","90","","3414.5","0.5","193","2","193","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C44 H38 B N O4 -","- C44 H38 B N O4 -","- C176 H152 B4 N4 O16 -","4","1","","Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne","A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.","Physical chemistry chemical physics : PCCP","2016","18","43","29999","30008","10.1039/c6cp05848e","","","0.71073","MoKα","","0.096","0.0492","","","0.1042","0.1235","","","","","","1.027","","","","has coordinates,has disorder","188314","2020-10-21","18:00:00",""
"7226896","11.301","0.0005","6.6661","0.0003","43.6661","0.0019","90","","96.49","0.003","90","","3268.4","0.3","193","2","193","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H49 N O10 -","- C32 H49 N O10 -","- C128 H196 N4 O40 -","4","1","","Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne","A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.","Physical chemistry chemical physics : PCCP","2016","18","43","29999","30008","10.1039/c6cp05848e","","","0.71073","MoKα","","0.1765","0.0565","","","0.1089","0.133","","","","","","0.838","","","","has coordinates,has disorder","188314","2020-10-21","18:00:00",""
"7226897","43.206","0.009","7.075","0.0016","22.126","0.005","90","","111.687","0.012","90","","6285","2","193","2","193","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C32 H44 N O8.5 S -","- C32 H44 N O8.5 S -","- C256 H352 N8 O68 S8 -","8","1","","Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne","A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.","Physical chemistry chemical physics : PCCP","2016","18","43","29999","30008","10.1039/c6cp05848e","","","0.71073","MoKα","","0.2102","0.091","","","0.2005","0.2611","","","","","","1.03","","","","has coordinates,has disorder","188314","2020-10-21","18:00:00",""
"7226898","7.9779","0.0004","14.2778","0.0007","21.8106","0.0011","86.203","0.002","80.015","0.002","89.901","0.002","2441.3","0.2","193","2","193","2","","","","","","","","6","P -1","-P 1","2","","","","- C22 H18 F6 N2 O8 S2 -","- C22 H18 F6 N2 O8 S2 -","- C88 H72 F24 N8 O32 S8 -","4","2","","Soulié, Marine; Carayon, Chantal; Saffon, Nathalie; Blanc, Sylvie; Fery-Forgues, Suzanne","A comparative study of nine berberine salts in the solid state: optimization of the photoluminescence and self-association properties through the choice of the anion.","Physical chemistry chemical physics : PCCP","2016","18","43","29999","30008","10.1039/c6cp05848e","","","0.71073","MoKα","","0.051","0.0417","","","0.1094","0.116","","","","","","1.018","","","","has coordinates","188314","2020-10-21","18:00:00",""
"7226957","8.754","0.0002","13.5346","0.0003","11.9125","0.0003","90","","96.941","0.001","90","","1401.07","0.06","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)‒4‒(4‒Nitrophenylmethylenimino)‒2,6‒dimethylphenol","","- C15 H16 N2 O4 -","- C15 H16 N2 O4 -","- C60 H64 N8 O16 -","4","1","","Stock, Rafaela I.; de Melo, Carlos E. A.; Schramm, Adriana D. S.; Nicoleti, Celso R.; Bortoluzzi, Adailton J.; Heying, Renata da S; Machado, Vanderlei G.; Rezende, Marcos C.","Structure-behavior study of a family of ""hybrid cyanine"" dyes which exhibit inverted solvatochromism.","Physical chemistry chemical physics : PCCP","2016","18","47","32256","32265","10.1039/c6cp06708e","","","0.71073","MoKα","","0.048","0.0398","","","0.1108","0.1191","","","","","","1.064","","","","has coordinates","190285","2020-10-21","18:00:00",""
"7226958","8.5277","0.0003","10.575","0.0004","15.1816","0.0005","93.258","0.001","101.706","0.001","92.719","0.001","1336","0.08","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","(E)‒4‒(4‒Nitrophenylmethylenimino)‒2,6‒dibromophenol","","- C13 H8 Br2 N2 O3 -","- C13 H8 Br2 N2 O3 -","- C52 H32 Br8 N8 O12 -","4","2","","Stock, Rafaela I.; de Melo, Carlos E. A.; Schramm, Adriana D. S.; Nicoleti, Celso R.; Bortoluzzi, Adailton J.; Heying, Renata da S; Machado, Vanderlei G.; Rezende, Marcos C.","Structure-behavior study of a family of ""hybrid cyanine"" dyes which exhibit inverted solvatochromism.","Physical chemistry chemical physics : PCCP","2016","18","47","32256","32265","10.1039/c6cp06708e","","","0.71073","MoKα","","0.0308","0.0251","","","0.0535","0.0563","","","","","","1.059","","","","has coordinates","190285","2020-10-21","18:00:00",""
"7226959","11.8923","0.0003","12.959","0.0003","12.7118","0.0003","90","","97.638","0.001","90","","1941.66","0.08","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(E)‒2,6‒Diphenyl‒4‒(4‒nitrostyryl)phenol","","- C26 H19 N O3 -","- C26 H19 N O3 -","- C104 H76 N4 O12 -","4","1","","Stock, Rafaela I.; de Melo, Carlos E. A.; Schramm, Adriana D. S.; Nicoleti, Celso R.; Bortoluzzi, Adailton J.; Heying, Renata da S; Machado, Vanderlei G.; Rezende, Marcos C.","Structure-behavior study of a family of ""hybrid cyanine"" dyes which exhibit inverted solvatochromism.","Physical chemistry chemical physics : PCCP","2016","18","47","32256","32265","10.1039/c6cp06708e","","","0.71073","MoKα","","0.0693","0.0494","","","0.1296","0.1442","","","","","","1.023","","","","has coordinates","190285","2020-10-21","18:00:00",""
"7226960","8.7179","0.0003","13.577","0.0005","11.6351","0.0004","90","","96.555","0.001","90","","1368.16","0.08","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(E)‒4‒(4‒Nitrophenylmethylenimino)‒2,6‒dichlorophenol","","- C13 H10 Cl2 N2 O4 -","- C13 H10 Cl2 N2 O4 -","- C52 H40 Cl8 N8 O16 -","4","1","","Stock, Rafaela I.; de Melo, Carlos E. A.; Schramm, Adriana D. S.; Nicoleti, Celso R.; Bortoluzzi, Adailton J.; Heying, Renata da S; Machado, Vanderlei G.; Rezende, Marcos C.","Structure-behavior study of a family of ""hybrid cyanine"" dyes which exhibit inverted solvatochromism.","Physical chemistry chemical physics : PCCP","2016","18","47","32256","32265","10.1039/c6cp06708e","","","0.71073","MoKα","","0.0427","0.0347","","","0.0935","0.1","","","","","","1.028","","","","has coordinates","190285","2020-10-21","18:00:00",""
"7226961","6.6932","0.0004","7.6756","0.0005","15.1649","0.0009","86.795","0.002","85.596","0.002","68.438","0.002","722.1","0.08","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","(E)‒4‒(2,4‒Dinitrophenylmethylenimino)‒2,6‒dimethylphenol (2h)","","- C15 H13 N3 O5 -","- C15 H13 N3 O5 -","- C30 H26 N6 O10 -","2","1","","Stock, Rafaela I.; de Melo, Carlos E. A.; Schramm, Adriana D. S.; Nicoleti, Celso R.; Bortoluzzi, Adailton J.; Heying, Renata da S; Machado, Vanderlei G.; Rezende, Marcos C.","Structure-behavior study of a family of ""hybrid cyanine"" dyes which exhibit inverted solvatochromism.","Physical chemistry chemical physics : PCCP","2016","18","47","32256","32265","10.1039/c6cp06708e","","","0.71073","MoKα","","0.0567","0.0382","","","0.0934","0.1022","","","","","","1.023","","","","has coordinates","190285","2020-10-21","18:00:00",""
"7226976","3.7798","0.0004","18.113","0.0013","10.051","0.0008","90","","95.479","0.004","90","","684.98","0.1","110","2","110","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H3 Cl F2 O -","- C7 H3 Cl F2 O -","- C28 H12 Cl4 F8 O4 -","4","1","","Dey, Dhananjay; Bhandary, Subhrajyoti; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak","Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination.","Physical chemistry chemical physics : PCCP","2016","18","46","31811","31820","10.1039/c6cp05917a","","","0.71073","MoKα","","0.0296","0.0279","","","0.084","0.087","","","","","","1.081","","","","has coordinates","190281","2020-10-21","18:00:00",""
"7226977","13.4138","0.0005","5.1617","0.0002","20.5882","0.0007","90","","97.546","0.002","90","","1413.14","0.09","110","2","110","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H2 Cl F3 O -","- C7 H2 Cl F3 O -","- C56 H16 Cl8 F24 O8 -","8","2","","Dey, Dhananjay; Bhandary, Subhrajyoti; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak","Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination.","Physical chemistry chemical physics : PCCP","2016","18","46","31811","31820","10.1039/c6cp05917a","","","0.71073","MoKα","","0.0322","0.029","","","0.0741","0.0763","","","","","","1.049","","","","has coordinates","190281","2020-10-21","18:00:00",""
"7226978","3.8275","0.0005","10.9838","0.0012","16.3303","0.0016","90","","95.919","0.008","90","","682.87","0.13","230","2","230","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C7 H4 Cl F O -","- C7 H4 Cl F O -","- C28 H16 Cl4 F4 O4 -","4","1","","Dey, Dhananjay; Bhandary, Subhrajyoti; Thomas, Sajesh P.; Spackman, Mark A.; Chopra, Deepak","Energy frameworks and a topological analysis of the supramolecular features in in situ cryocrystallized liquids: tuning the weak interaction landscape via fluorination.","Physical chemistry chemical physics : PCCP","2016","18","46","31811","31820","10.1039/c6cp05917a","","","0.71073","MoKα","","0.1096","0.0869","","","0.2187","0.2332","","","","","","1.079","","","","has coordinates,has disorder","190281","2020-10-21","18:00:00",""
"7227091","9.374","0.007","35.9","0.03","12.405","0.009","90","","93.387","0.006","90","","4167","6","100","","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","trans-ABPX103","","- C47.5 H37.5 Cl4.5 N2 O6 -","- C47.5 H37.5 Cl4.5 N2 O6 -","- C190 H150 Cl18 N8 O24 -","4","2","","Tanioka, Masaru; Kamino, Shinichiro; Muranaka, Atsuya; Shirasaki, Yoshinao; Ooyama, Yousuke; Ueda, Masashi; Uchiyama, Masanobu; Enomoto, Shuichi; Sawada, Daisuke","Water-tunable solvatochromic and nanoaggregate fluorescence: dual colour visualisation and quantification of trace water in tetrahydrofuran.","Physical chemistry chemical physics : PCCP","2017","19","2","1209","1216","10.1039/c6cp06808a","","","0.71075","MoKα","","0.0988","0.0761","","","0.1214","0.1363","","","","","","1.09","","","","has coordinates","203412","2020-10-21","18:00:00",""
"7227105","8.811","0.003","7.782","0.003","11.657","0.004","90","","90","","90","","799.3","0.5","290","2","290","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C3 H8 Fe N2 O6 -","- C3 H8 Fe N2 O6 -","- C12 H32 Fe4 N8 O24 -","4","1","","Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam","Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).","Physical chemistry chemical physics : PCCP","2016","18","46","31653","31663","10.1039/c6cp06648h","","","0.71073","MoKα","","0.024","0.02","","","0.0494","0.051","","","","","","1.061","","","","has coordinates","190280","2020-10-21","18:00:00",""
"7227106","8.736","0.003","11.763","0.004","7.871","0.003","90","","90","","90","","808.8","0.5","360","2","360","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C3 H8 Fe N2 O6 -","- C3 H8 Fe N2 O6 -","- C12 H32 Fe4 N8 O24 -","4","0.5","","Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam","Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).","Physical chemistry chemical physics : PCCP","2016","18","46","31653","31663","10.1039/c6cp06648h","","","0.71073","MoKα","","0.0384","0.0282","","","0.0737","0.0788","","","","","","1.102","","","","has coordinates","190280","2020-10-21","18:00:00",""
"7227107","7.946","0.003","7.946","0.003","7.618","0.003","90","","90","","120","","416.6","0.3","360","2","360","2","","","","","","","","5","P 63","P 6c","173","","","","- C3 H8 Fe N2 O6 -","- C3 H7.9995 Fe N1.9998 O6 -","- C6 H15.999 Fe2 N3.9996 O12 -","2","0.333333","","Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam","Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).","Physical chemistry chemical physics : PCCP","2016","18","46","31653","31663","10.1039/c6cp06648h","","","0.71073","MoKα","","0.0409","0.0295","","","0.0595","0.0628","","","","","","1.053","","","","has coordinates","190280","2020-10-21","18:00:00",""
"7227108","7.988","0.003","7.988","0.003","7.807","0.003","90","","90","","120","","431.4","0.3","310","2","310","2","","","","","","","","5","P 63","P 6c","173","","","","- C3 H8 Mn N2 O6 -","- C3 H7.9995 Mn N1.9998 O6 -","- C6 H15.999 Mn2 N3.9996 O12 -","2","0.333333","","Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam","Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).","Physical chemistry chemical physics : PCCP","2016","18","46","31653","31663","10.1039/c6cp06648h","","","0.71073","MoKα","","0.0185","0.0171","","","0.0415","0.0419","","","","","","1.096","","","","has coordinates","190280","2020-10-21","18:00:00",""
"7227109","11.1965","0.0004","13.5143","0.0005","12.9627","0.0005","90","","95.488","0.003","90","","1952.43","0.13","120","","120","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H23 Br2 N7 O4 Zn -","- C13 H23 Br2 N7 O4 Zn -","- C52 H92 Br8 N28 O16 Zn4 -","4","1","","Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam","Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).","Physical chemistry chemical physics : PCCP","2016","18","46","31653","31663","10.1039/c6cp06648h","","x-ray","0.71073","MoKα","","0.0394","0.0302","","","0.0712","0.0737","","","","1.75","1.75","1.65","","","","has coordinates","190280","2020-10-21","18:00:00",""
"7227110","7.5332","0.0004","11.2812","0.0005","15.5208","0.0006","101.693","0.004","98.883","0.004","105.224","0.004","1215.85","0.11","120","0.14","120","","","","","","","","","7","P -1","-P 1","2","","","","- C13 H23 Br2 Cl2 N7 O4 Zn2 -","- C13 H23 Br1.9998 Cl1.9998 N7 O4 Zn1.9999 -","- C26 H46 Br3.9996 Cl3.9996 N14 O8 Zn3.9998 -","2","1","","Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam","Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).","Physical chemistry chemical physics : PCCP","2016","18","46","31653","31663","10.1039/c6cp06648h","","x-ray","0.7107","MoKα","","0.0532","0.0411","","","0.1118","0.119","","","","1.74","1.74","1.65","","","","has coordinates","190280","2020-10-21","18:00:00",""
"7227111","16.137","0.005","7.605","0.003","16.14","0.005","90","","119.984","0.003","90","","1715.6","1","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C12 H32 Mn4 N8 O24 -","- C12 H31.9995 Mn4 N7.9998 O24 -","- C24 H63.999 Mn8 N15.9996 O48 -","2","1","","Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam","Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).","Physical chemistry chemical physics : PCCP","2016","18","46","31653","31663","10.1039/c6cp06648h","","","0.71073","MoKα","","0.0336","0.0294","","","0.0565","0.058","","","","","","1.043","","","","has coordinates,has disorder","190280","2020-10-21","18:00:00",""
"7227137","17.5019","0.001","9.8634","0.0005","25.5915","0.0015","90","","108.725","0.002","90","","4184","0.4","153","2","153","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C47 H40 F6 O3 P2 Pd -","- C47 H36 F6 O3 P2 Pd -","- C188 H144 F24 O12 P8 Pd4 -","4","1","","Zhang, Song-Lin; Deng, Zhu-Qin","Synthesis and reductive elimination of arylPd(ii) trifluoromethyl complexes: a remarkable concentration effect on chemoselectivity.","Physical chemistry chemical physics : PCCP","2016","18","48","32664","32667","10.1039/c6cp07093k","","","0.71073","MoKα","","0.0874","0.0711","","","0.1743","0.1803","","","","","","1.156","","","","has coordinates,has disorder","190282","2020-10-21","18:00:00",""
"7227150","13.4976","0.0008","7.1793","0.0004","7.8799","0.0005","90","","123.405","0.002","90","","637.44","0.07","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C4 H4 Mn O6 -","- C4 H4 Mn O6 -","- C16 H16 Mn4 O24 -","4","0.5","","Hendon, Christopher H.; Pradaux-Caggiano, Fabienne; Hatcher, Lauren E.; Gee, William J.; Wilson, Chick C.; Butler, Keith T.; Carbery, David R.; Walsh, Aron; Melot, Brent C.","Magnetic coupling in a hybrid Mn(ii) acetylene dicarboxylate.","Physical chemistry chemical physics : PCCP","2016","18","48","33329","33334","10.1039/c6cp06886c","","","0.7749","synchrotron","","0.0182","0.0174","","","0.0458","0.0462","","","","","","1.114","","","","has coordinates","190283","2020-10-21","18:00:00",""
"7227208","5.1207","0.0005","9.1029","0.0008","24.816","0.002","90","","90","","90","","1156.75","0.18","100","2","100","2","","","","","","","synthesis as described","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H F11 N2 -","- C10 H F11 N2 -","- C40 H4 F44 N8 -","4","1","","Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M.","Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.","Physical chemistry chemical physics : PCCP","2017","19","2","1632","1643","10.1039/c6cp04940k","","x-ray","1.54178","CuKα","","0.0693","0.0625","","","0.1506","0.1542","","","","","","1.161","","","","has coordinates","191758","2020-10-21","18:00:00",""
"7227209","12.4065","0.0003","12.4065","0.0003","5.5725","0.0002","90","","90","","120","","742.81","0.04","110","2","110","2","","","","","","","synthesis as described","4","P 32","P 32","145","","","","- C9 H F9 N2 -","- C9 H F9 N2 -","- C27 H3 F27 N6 -","3","1","","Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M.","Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.","Physical chemistry chemical physics : PCCP","2017","19","2","1632","1643","10.1039/c6cp04940k","","x-ray","1.54184","CuKα","","0.0238","0.023","","","0.0593","0.0606","","","","","","1.105","","","","has coordinates","191758","2020-10-21","18:00:00",""
"7227210","12.3863","0.0007","12.3863","0.0007","5.5727","0.0003","90","","90","","120","","740.42","0.07","100","","100","","","","","","","","","4","P 32","P 32","145","","","","- C9 H F9 N2 -","- C9 H F9 N2 -","- C27 H3 F27 N6 -","3","1","","Quesada-Moreno, María M; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Jacob, Kane; Vendier, Laure; Etienne, Michel; Alkorta, Ibon; Elguero, José; Claramunt, Rosa M.","Supramolecular organization of perfluorinated 1H-indazoles in the solid state using X-ray crystallography, SSNMR and sensitive (VCD) and non sensitive (MIR, FIR and Raman) to chirality vibrational spectroscopies.","Physical chemistry chemical physics : PCCP","2017","19","2","1632","1643","10.1039/c6cp04940k","","","1.5418","CuKα","","0.0278","0.0276","","0.0688","0.0686","0.0688","","","","","","0.9188","","","","has coordinates","191758","2020-10-21","18:00:00",""
"7227211","16.3324","0.001","7.7981","0.0005","15.33","0.0009","90","","101.178","0.001","90","","1915.4","0.2","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C25 H23 N O3 -","- C25 H23 N O3 -","- C100 H92 N4 O12 -","4","1","","Panchenko, Pavel A.; Arkhipova, Antonina N.; Fedorova, Olga A.; Fedorov, Yuri V.; Zakharko, Marina A.; Arkhipov, Dmitry E.; Jonusauskas, Gediminas","Controlling photophysics of styrylnaphthalimides through TICT, fluorescence and E,Z-photoisomerization interplay.","Physical chemistry chemical physics : PCCP","2017","19","2","1244","1256","10.1039/c6cp07255k","","","0.71073","MoKα","","0.0817","0.0506","","","0.1302","0.1573","","","","","","1.022","","","","has coordinates","191759","2020-10-21","18:00:00",""
"7227212","12.6799","0.0007","9.0474","0.0005","18.899","0.001","90","","103.126","0.001","90","","2111.4","0.2","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C26 H25 N O4 -","- C26 H25 N O4 -","- C104 H100 N4 O16 -","4","1","","Panchenko, Pavel A.; Arkhipova, Antonina N.; Fedorova, Olga A.; Fedorov, Yuri V.; Zakharko, Marina A.; Arkhipov, Dmitry E.; Jonusauskas, Gediminas","Controlling photophysics of styrylnaphthalimides through TICT, fluorescence and E,Z-photoisomerization interplay.","Physical chemistry chemical physics : PCCP","2017","19","2","1244","1256","10.1039/c6cp07255k","","","0.71073","MoKα","","0.0768","0.0506","","","0.1024","0.1147","","","","","","1.019","","","","has coordinates","191759","2020-10-21","18:00:00",""
"7227213","7.466","0.0013","13.752","0.002","20.182","0.003","82.47","0.004","84.186","0.004","89.182","0.004","2043.7","0.6","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C26 H26 N2 O2 -","- C26 H26 N2 O2 -","- C104 H104 N8 O8 -","4","2","","Panchenko, Pavel A.; Arkhipova, Antonina N.; Fedorova, Olga A.; Fedorov, Yuri V.; Zakharko, Marina A.; Arkhipov, Dmitry E.; Jonusauskas, Gediminas","Controlling photophysics of styrylnaphthalimides through TICT, fluorescence and E,Z-photoisomerization interplay.","Physical chemistry chemical physics : PCCP","2017","19","2","1244","1256","10.1039/c6cp07255k","","","0.71073","MoKα","","0.0873","0.0479","","","0.1144","0.1413","","","","","","1.009","","","","has coordinates","191759","2020-10-21","18:00:00",""
"7227251","9.324","0.002","9.324","0.002","7.1369","0.0018","90","","90","","90","","620.5","0.2","223","","223","","","","","","","","","6","I -4","I -4","82","","","","- C8 H20 B0.504 F4.992 N P0.496 -","- C8 H20 B0.504 F4.992 N P0.496 -","- C16 H40 B1.008 F9.984 N2 P0.992 -","2","0.25","","Matsumoto, Kazuhiko; Nonaka, Ryojun; Wang, Yushen; Veryasov, Gleb; Hagiwara, Rika","Formation of a solid solution between [N(C2H5)4][BF4] and [N(C2H5)4][PF6] in crystal and plastic crystal phases.","Physical chemistry chemical physics : PCCP","2017","19","3","2053","2059","10.1039/c6cp07992j","","","0.71073","MoKα","","0.0656","0.0649","","","0.188","0.1892","","","","","","1.109","","","","has coordinates,has disorder","191763","2020-10-21","18:00:00",""
"7227252","5.8457","0.0006","13.5935","0.0014","9.8497","0.0011","90","","98.476","0.009","90","","774.14","0.14","180","2","180","","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 N4 O2 -","- C18 H18 N4 O2 -","- C36 H36 N8 O4 -","2","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0558","0.0371","","","0.0964","0.1034","","","","","","0.962","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227253","10.2451","0.0008","11.074","0.0007","15.3632","0.0011","90","","90","","90","","1743","0.2","180","2","180","","","","","","","","synthesis as described","4","P c a b","-P 2bc 2ac","61","","","","- C20 H22 N4 O2 -","- C20 H22 N4 O2 -","- C80 H88 N16 O8 -","4","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0683","0.0476","","","0.1214","0.1326","","","","","","1.015","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227254","8.6751","0.0008","11.2503","0.001","13.3424","0.001","90","","94.681","0.007","90","","1297.84","0.19","180","2","180","","","","","","","","synthesis as described","4","P 1 21/a 1","-P 2yab","14","","","","- C26 H34 N4 O4 -","- C26 H34 N4 O4 -","- C52 H68 N8 O8 -","2","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0819","0.0498","","","0.1279","0.146","","","","","","0.878","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227255","8.829","0.0011","11.313","0.0016","10.403","0.0013","90","","107.834","0.009","90","","989.1","0.2","180","2","180","2","","","","","","","synthesis as described","4","P 1 21/a 1","-P 2yab","14","","","","- C22 H26 N4 O2 -","- C22 H26 N4 O2 -","- C44 H52 N8 O4 -","2","0.5","","Leblanc, Nicolas; Genovese, Damiano; De Cola, Luisa; Powell, Annie K.","A platform with connections in many directions - further remarkable facets to the multifaceted methylbiquinoxen dication.","Physical chemistry chemical physics : PCCP","2017","19","10","6981","6988","10.1039/c6cp07538j","","","0.71073","MoKα","","0.0622","0.0379","","","0.0968","0.1075","","","","","","0.927","","","","has coordinates","195185","2020-10-21","18:00:00",""
"7227311","6.7549","0.0002","11.0133","0.0003","32.2549","0.0011","90","","90","","90","","2399.56","0.13","200","2","200","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C26 H18 Co N4 O2 S2 -","- C26 H18 Co N4 O2 S2 -","- C104 H72 Co4 N16 O8 S8 -","4","1","","Rams, Michał; Tomkowicz, Zbigniew; Böhme, Michael; Plass, Winfried; Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian","Influence of metal coordination and co-ligands on the magnetic properties of 1D Co(NCS)2 coordination polymers.","Physical chemistry chemical physics : PCCP","2017","19","4","3232","3243","10.1039/c6cp08193b","","","0.71073","MoKα","","0.0292","0.0265","","","0.0624","0.0632","","","","","","1.055","","","","has coordinates","191761","2020-10-21","18:00:00",""
"7227312","9.105","0.0005","10.7073","0.0006","11.0049","0.0006","115.112","0.004","93.167","0.005","110.952","0.004","879.62","0.1","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H14 Co N4 S2 -","- C16 H14 Co N4 S2 -","- C32 H28 Co2 N8 S4 -","2","1","","Rams, Michał; Tomkowicz, Zbigniew; Böhme, Michael; Plass, Winfried; Suckert, Stefan; Werner, Julia; Jess, Inke; Näther, Christian","Influence of metal coordination and co-ligands on the magnetic properties of 1D Co(NCS)2 coordination polymers.","Physical chemistry chemical physics : PCCP","2017","19","4","3232","3243","10.1039/c6cp08193b","","","0.71073","MoKα","","0.0695","0.04","","","0.0808","0.09","","","","","","1.044","","","","has coordinates,has disorder","191761","2020-10-21","18:00:00",""
"7227313","12.3182","0.0017","22.004","0.002","13.2118","0.0017","90","","109.093","0.014","90","","3384.1","0.8","298","2","298","2","","","","","","","","7","P 1 21 1","P 2yb","4","","","","- C54 H45 Cr N16 O8 Ru2 S -","- C54 H45 Cr N16 O8 Ru2 S -","- C108 H90 Cr2 N32 O16 Ru4 S2 -","2","1","","Cadranel, Alejandro; Tate, Jaired E.; Oviedo, Paola S.; Yamazaki, Shiori; Hodak, José H; Baraldo, Luis M.; Kleiman, Valeria D.","Distant ultrafast energy transfer in a trimetallic {Ru-Ru-Cr} complex facilitated by hole delocalization.","Physical chemistry chemical physics : PCCP","2017","19","4","2882","2893","10.1039/c6cp06562g","","","0.71069","MoKα","","0.1142","0.0874","","","0.2135","0.2582","","","","","","1.059","","","","has coordinates,has disorder","191762","2020-10-21","18:00:00",""
"7227314","13.779","0.003","18.119","0.004","22.414","0.004","90","","92.599","0.015","90","","5590","2","298","2","298","2","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","","","- C47 H43 Cl F12 N10 O P2 Ru2 -","- C47 H43 Cl F12 N10 O P2 Ru2 -","- C188 H172 Cl4 F48 N40 O4 P8 Ru8 -","4","1","","Cadranel, Alejandro; Tate, Jaired E.; Oviedo, Paola S.; Yamazaki, Shiori; Hodak, José H; Baraldo, Luis M.; Kleiman, Valeria D.","Distant ultrafast energy transfer in a trimetallic {Ru-Ru-Cr} complex facilitated by hole delocalization.","Physical chemistry chemical physics : PCCP","2017","19","4","2882","2893","10.1039/c6cp06562g","","","0.71069","MoKα","","0.2005","0.1127","","","0.2734","0.3624","","","","","","1.017","","","","has coordinates","191762","2020-10-21","18:00:00",""
"7227334","7.4459","0.0004","17.9293","0.0009","17.1981","0.001","90","","98.529","0.002","90","","2270.6","0.2","150","","150","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","[6]helicene - PhF6 complex","","- C32 H16 F6 -","- C32 H16 F6 -","- C128 H64 F24 -","4","0.5","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0474","0.0404","","0.0943","0.0926","0.0926","","","","","","1.0302","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227335","7.5783","0.0006","20.3575","0.0016","11.4292","0.0008","90","","101.178","0.003","90","","1729.8","0.2","150","","150","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","tetrafluoro[6]helicene","","- C26 H12 F4 -","- C26 H12 F4 -","- C104 H48 F16 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0436","0.041","","0.0873","0.0869","0.0869","","","","","","1.0085","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227336","7.3058","0.0002","12.947","0.0005","17.4452","0.0006","90","","90","","90","","1650.11","0.1","100","","100","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","[6]helicene","","- C26 H16 -","- C26 H16 -","- C104 H64 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0368","0.0331","","0.0825","0.081","0.081","","","","","","0.9382","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227337","7.3417","0.0003","13.1529","0.0004","17.5885","0.0005","90","","90","","90","","1698.43","0.1","300","","300","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","[6]helicene","","- C26 H16 -","- C26 H16 -","- C104 H64 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0508","0.0392","","0.1126","0.08","0.08","","","","","","0.982","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227338","7.328","0.0003","13.04","0.0006","17.449","0.0005","90","","90","","90","","1667.38","0.11","150","","150","","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","[6]helicene","","- C26 H16 -","- C26 H16 -","- C104 H64 -","4","1","","Dračínský, Martin; Storch, Jan; Církva, Vladimír; Císařová, Ivana; Sýkora, Jan","Internal dynamics in helical molecules studied by X-ray diffraction, NMR spectroscopy and DFT calculations.","Physical chemistry chemical physics : PCCP","2017","19","4","2900","2907","10.1039/c6cp07552e","","","0.71073","MoKα","","0.0494","0.0345","","0.0936","0.0795","0.0795","","","","","","1.0363","","","","has coordinates","191760","2020-10-21","18:00:00",""
"7227352","10.166","0.002","13.696","0.003","17.241","0.003","104.5","0.03","105.38","0.03","92.03","0.03","2227.5","0.9","298","2","298","2","","","","","","","","7","P -1","-P 1","2","2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrin Cu(II)complex","2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrinatocopper(II)","","- C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4 -","- C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4 -","- C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4 -","1","0.5","","Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.","An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.","Physical chemistry chemical physics : PCCP","2017","19","6","4530","4540","10.1039/c6cp08396j","","","0.71073","MoKα","","0.1154","0.0765","","","0.2206","0.2556","","","","","","1.032","","","","has coordinates,has disorder","193914","2020-10-21","18:00:00",""
"7227353","24.899","0.005","12.615","0.003","33.689","0.007","90","","98.7","0.03","90","","10460","4","298","2","298","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","2-Nitro-12,13-bis(4-dicyanovinylphenyl)-meso-tetraphenylporphyrin Ni(II) complex","2-Nitro-12,13-bis(4-dicyanovinylphenyl)-5,10,15,20-tetraphenylporphyrinatonickel(II)","","- C64 H34 N9 Ni O2 -","- C64 H34 N9 Ni O2 -","- C512 H272 N72 Ni8 O16 -","8","1","","Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.","An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.","Physical chemistry chemical physics : PCCP","2017","19","6","4530","4540","10.1039/c6cp08396j","","","0.71073","MoKα","","0.2295","0.0791","","","0.1922","0.2539","","","","","","0.889","","","","has coordinates,has disorder","193914","2020-10-21","18:00:00",""
"7227354","13.236","0.003","16.471","0.003","24.435","0.005","90.79","0.03","103.49","0.03","96.01","0.03","5148","2","299","2","299","2","","","","","","","","6","P -1","-P 1","2","2-Nitro-12,13-bis(4-formylphenyl)-5,10,15,20-tetraphenylporphyrin nickel(II) complex","2-Nitro-12,13-bis(4-formylphenyl)-5,10,15,20-tetraphenylporphyrinatonickel(II)","","- C233 H141 Cl3 N20 Ni4 O16 -","- C233 H141 Cl3 N20 Ni4 O16 -","- C233 H141 Cl3 N20 Ni4 O16 -","1","0.5","","Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.","An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.","Physical chemistry chemical physics : PCCP","2017","19","6","4530","4540","10.1039/c6cp08396j","","","0.71073","MoKα","","0.17","0.0748","","","0.1995","0.2566","","","","","","0.969","","","","has coordinates,has disorder","193914","2020-10-21","18:00:00",""
"7227366","17.8433","0.0001","8.2767","0.0003","15.1223","0.0006","90","","115.072","0.001","90","","2022.88","0.11","295","2","295","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Clonidine","2-(2,6-dichlorophenylamino)-2-imidazoline","","- C9 H9 Cl2 N3 -","- C9 H9 Cl2 N3 -","- C72 H72 Cl16 N24 -","8","2","","Kolesnikova, Inna N.; Rykov, Anatolii N.; Shishkov, Igor F.; Tafeenko, Victor A.; Aslanov, Leonid A.","Molecular structure of clonidine: gas-phase electron diffraction, single-crystal X-ray diffraction and quantum chemical studies.","Physical chemistry chemical physics : PCCP","2017","19","6","4618","4626","10.1039/c6cp08401j","","","1.54186","CuKα","","0.0718","0.0402","","","0.0937","0.1089","","","","","","0.894","","","","has coordinates","193913","2020-10-21","18:00:00",""
"7227367","18.2906","0.001","7.9655","0.0004","12.6721","0.0007","90","","93.119","0.002","90","","1843.51","0.17","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","dodecyltrimethylphosphonium bromide","","- C15 H34 Br P -","- C15 H34 Br P -","- C60 H136 Br4 P4 -","4","1","","Gamarra, Ana; Urpí, Lourdes; Martínez de Ilarduya, Antxon; Muñoz-Guerra, Sebastián","Crystalline structure and thermotropic behavior of alkyltrimethylphosphonium amphiphiles.","Physical chemistry chemical physics : PCCP","2017","19","6","4370","4382","10.1039/c6cp08304h","","","0.71073","MoKα","","0.048","0.0298","","","0.072","0.0814","","","","","","1.046","","","","has coordinates","193910","2020-10-21","18:00:00",""
"7227385","9.008","0.0004","15.383","0.0006","15.627","0.0006","90","","90","","90","","2165.43","0.15","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","7,7'-(Naphthalene-1,8-diyl)bis(4-methylcoumarin)","","- C30 H20 O4 -","- C30 H20 O4 -","- C120 H80 O16 -","4","1","","Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha","Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins.","Physical chemistry chemical physics : PCCP","2017","19","6","4758","4767","10.1039/c6cp07720j","","","0.71073","MoKα","","0.1288","0.058","","","0.0947","0.1123","","","","","","1.015","","","","has coordinates","193911","2020-10-21","18:00:00",""
"7227386","11.798","0.005","12.109","0.005","12.211","0.005","95.007","0.005","102.009","0.005","110.256","0.005","1576.5","1.1","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","7-(2,3,5,6-Tetramethylphenyl)-4-methylcoumarin","","- C20 H20 O2 -","- C20 H20 O2 -","- C80 H80 O8 -","4","2","","Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha","Remarkable influence of 'phane effect' on the excited-state properties of cofacially oriented coumarins.","Physical chemistry chemical physics : PCCP","2017","19","6","4758","4767","10.1039/c6cp07720j","","","0.71073","MoKα","","0.1462","0.0834","","","0.218","0.2558","","","","","","0.975","","","","has coordinates","193911","2020-10-21","18:00:00",""
"7227387","15.247","0.0004","5.005","0.0001","10.4052","0.0003","90","","131.936","0.001","90","","590.68","0.03","293","","293","","","","","","","","","4","C 1 2 1","C 2y","5","lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","","0.71073","MoKα","","0.026","0.0247","","0.0678","0.0654","0.0678","","","","","","0.9705","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227388","15.075","0.003","4.9857","0.0015","10.382","0.004","90","","131.84","0.02","90","","581.3","0.4","293","","293","","","","680000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H2 Li2 O6 -","- C4 H2 Li2 O6 -","- C16 H8 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.71073","MoKα","","0.1202","0.118","","0.2333","0.223","0.2333","","","","","","0.9262","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227389","14.342","0.013","4.8946","0.0011","10.487","0.014","90","","133.01","0.03","90","","538.3","0.9","293","","293","","","","3430000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0622","0.0607","","0.168","0.1641","0.168","","","","","","0.9991","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227390","14.84","0.03","4.98","0.012","10.36","0.04","90","","131.64","0.15","90","","572","3","293","","293","","","","","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H2 Li2 O6 -","- C4 H2 Li2 O6 -","- C16 H8 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","","0.71073","MoKα","","0.0712","0.0679","","0.1797","0.1683","0.1797","","","","","","1.0302","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227391","14.168","0.008","4.8351","0.0006","10.715","0.008","90","","134.825","0.018","90","","520.6","0.5","293","","293","","","","4410000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0643","0.0566","","0.179","0.1495","0.179","","","","","","1.0688","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227392","14.095","0.008","4.8107","0.0005","10.788","0.008","90","","135.458","0.018","90","","513.1","0.5","293","","293","","","","4820000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0455","0.0447","","0.1463","0.1417","0.1463","","","","","","0.9874","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227393","14.639","0.007","4.9393","0.0005","10.379","0.007","90","","132.027","0.013","90","","557.5","0.5","293","","293","","","","2290000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0476","0.0465","","0.1218","0.1203","0.1218","","","","","","1.006","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227394","15.181","0.002","4.9938","0.0002","10.405","0.002","90","","131.943","0.006","90","","586.73","0.15","293","","293","","","","137000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartraate","","- C4 H2 Li2 O6 -","- C4 H2 Li2 O6 -","- C16 H8 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.71073","MoKα","","0.057","0.056","","0.1808","0.1781","0.1808","","","","","","1.0972","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227395","14.477","0.006","4.9154","0.0005","10.425","0.007","90","","132.46","0.013","90","","547.3","0.5","293","","293","","","","2950000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0578","0.0548","","0.1501","0.1456","0.1501","","","","","","1.0222","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227396","14.024","0.008","4.789","0.0006","10.837","0.008","90","","135.927","0.019","90","","506.3","0.5","293","","293","","","","5520000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0646","0.0534","","0.1876","0.1597","0.1876","","","","","","0.9326","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227397","14.67","0.02","4.946","0.003","10.365","0.011","90","","131.97","0.05","90","","559.2","1.1","293","","293","","","","2010000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0507","0.0491","","0.1348","0.1328","0.1348","","","","","","1.0045","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227398","14.231","0.009","4.856","0.0006","10.642","0.009","90","","134.235","0.018","90","","526.9","0.6","293","","293","","","","4030000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0534","0.052","","0.1377","0.1355","0.1377","","","","","","0.9881","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227399","14.126","0.008","4.8218","0.0006","10.753","0.008","90","","135.162","0.018","90","","516.4","0.5","293","","293","","","","4660000","","","","","4","C 1 2 1","C 2y","5","Lithium tartrate; dilithium tartrate","Lithium l-tartrate","","- C4 H4 Li2 O6 -","- C4 H4 Li2 O6 -","- C16 H16 Li8 O24 -","4","1","","Yeung, Hamish H.-M.; Kilmurray, Rebecca; Hobday, Claire L.; McKellar, Scott C.; Cheetham, Anthony K.; Allan, David R.; Moggach, Stephen A.","Hidden negative linear compressibility in lithium l-tartrate.","Physical chemistry chemical physics : PCCP","2017","19","5","3544","3549","10.1039/c6cp08690j","","x-ray","0.4859","","","0.0463","0.0447","","0.1128","0.1104","0.1128","","","","","","0.9913","","","","has coordinates","191764","2020-10-21","18:00:00",""
"7227454","8.7719","0.0017","12.685","0.002","12.779","0.003","90","","90","","90","","1421.9","0.5","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C13 H15 F6 P Ru -","- C13 H15 F6 P Ru -","- C52 H60 F24 P4 Ru4 -","4","1","","Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki","Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.","Physical chemistry chemical physics : PCCP","2017","19","6","4352","4359","10.1039/c6cp08308k","","","0.71073","MoKα","","0.048","0.0469","","","0.1128","0.114","","","","","","1.045","","","","has coordinates","193912","2020-10-21","18:00:00",""
"7227455","7.2375","0.0014","17.759","0.003","20.303","0.004","90","","97.97","0.002","90","","2584.4","0.8","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H11 N3 Ru -","- C15 H11 N3 Ru -","- C120 H88 N24 Ru8 -","8","2","","Tominaga, Takumi; Ueda, Takahiro; Mochida, Tomoyuki","Effect of substituents and anions on the phase behavior of Ru(ii) sandwich complexes: exploring the boundaries between ionic liquids and ionic plastic crystals.","Physical chemistry chemical physics : PCCP","2017","19","6","4352","4359","10.1039/c6cp08308k","","","0.71073","","","0.0459","0.0379","","","0.0901","0.0962","","","","","","1.013","","","","has coordinates","193912","2020-10-21","18:00:00",""
"7227481","18.8302","0.0003","13.26542","0.00018","18.4305","0.0002","90","","105.958","0.0014","90","","4426.36","0.11","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","PCBM-C60","PCBM*1-MN","","- C83 H24 O2 -","- C83 H24 O2 -","- C332 H96 O8 -","4","1","","Xue, Hong-Tao; Boschetto, Gabriele; Krompiec, Michal; Morse, Graham E.; Tang, Fu-Ling; Skylaris, Chris-Kriton","Linear-scaling density functional simulations of the effect of crystallographic structure on the electronic and optical properties of fullerene solvates.","Physical chemistry chemical physics : PCCP","2017","19","7","5617","5628","10.1039/c6cp08165g","","","1.54178","CuKα","","0.0758","0.0687","","","0.1817","0.1921","","","","","","1.032","","","","has coordinates","193915","2020-10-21","18:00:00",""
"7227530","30.225","0.003","16.6117","0.0011","31.83","0.002","90","","116.663","0.004","90","","14282","2","300","2","300","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C49 H22 Co F15 N6 O2 -","- C49 H22 Co F15 N6 O2 -","- C588 H264 Co12 F180 N72 O24 -","12","1.5","","Xu, Liang; Lei, Haitao; Zhang, Zongyao; Yao, Zhen; Li, Jianfeng; Yu, Zhiyong; Cao, Rui","The effect of the trans axial ligand of cobalt corroles on water oxidation activity in neutral aqueous solutions.","Physical chemistry chemical physics : PCCP","2017","19","15","9755","9761","10.1039/c6cp08495h","","","0.71073","MoKα","","0.1465","0.0994","","","0.2571","0.298","","","","","","1.089","","","","has coordinates","196524","2020-10-21","18:00:00",""
"7227531","9.181","0.003","9.435","0.003","18.057","0.005","97.901","0.005","104.26","0.005","102.17","0.005","1452","0.8","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","k161003","","- C34 H27 F2 N O2 Pt Si -","- C34 H27 F2 N O2 Pt Si -","- C68 H54 F4 N2 O4 Pt2 Si2 -","2","1","","Cho, Yang-Jin; Kim, So-Yoen; Son, Ho-Jin; Cho, Dae Won; Kang, Sang Ook","Steric effect on excimer formation in planar Pt(ii) complexes.","Physical chemistry chemical physics : PCCP","2017","19","7","5486","5494","10.1039/c6cp08651a","","","0.71073","MoKα","","0.0358","0.03","","","0.0695","0.0851","","","","","","1.03","","","","has coordinates","193916","2020-10-21","18:00:00",""
"7227532","10.3177","0.0009","7.676","0.0007","19.0308","0.0016","90","","92.402","0.001","90","","1505.9","0.2","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","k161102","","- C16 H13 F2 N O2 Pt -","- C16 H13 F2 N O2 Pt -","- C64 H52 F8 N4 O8 Pt4 -","4","1","","Cho, Yang-Jin; Kim, So-Yoen; Son, Ho-Jin; Cho, Dae Won; Kang, Sang Ook","Steric effect on excimer formation in planar Pt(ii) complexes.","Physical chemistry chemical physics : PCCP","2017","19","7","5486","5494","10.1039/c6cp08651a","","","0.71073","MoKα","","0.0353","0.0286","","","0.0746","0.0793","","","","","","1.045","","","","has coordinates","193916","2020-10-21","18:00:00",""
"7227539","15.2729","0.0008","6.9098","0.0004","23.4483","0.0011","90","","91.266","0.004","90","","2474","0.2","123","0.1","123","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 B F2 N O2 -","- C14 H12 B F2 N O2 -","- C112 H96 B8 F16 N8 O16 -","8","2","","Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys","Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.","Physical chemistry chemical physics : PCCP","2017","19","8","5705","5708","10.1039/c7cp00063d","","x-ray","1.54184","CuKα","","0.103","0.0866","","","0.2297","0.2377","","","","","","1.168","","","","has coordinates","193909","2020-10-21","18:00:00",""
"7227540","31.155","0.006","7.7105","0.0015","11.419","0.002","90","","90","","90","","2743.1","0.9","170","","170","","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C15 H15 B F2 N2 O -","- C15 H15 B F2 N2 O -","- C120 H120 B8 F16 N16 O8 -","8","2","","Bednarska, Joanna; Zaleśny, Robert; Wielgus, Małgorzata; Jędrzejewska, Beata; Puttreddy, Rakesh; Rissanen, Kari; Bartkowiak, Wojciech; Ågren, Hans; Ośmiałowski, Borys","Two-photon absorption of BF2-carrying compounds: insights from theory and experiment.","Physical chemistry chemical physics : PCCP","2017","19","8","5705","5708","10.1039/c7cp00063d","","","0.71073","MoKα","","0.0502","0.0365","","","0.0732","0.0786","","","","","","1.072","","","","has coordinates","193909","2020-10-21","18:00:00",""
"7227676","8.0533","0.0008","25.607","0.003","45.045","0.005","90","","90","","90","","9289.2","1.8","123","","123","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C15 H13 Co N2 -","- C15 H13 Co N2 -","- C480 H416 Co32 N64 -","32","4","","Reinhardt, Maxwell; Dalgleish, Simon; Shuku, Yoshiaki; Reissig, Louisa; Matsushita, Michio M.; Crain, Jason; Awaga, Kunio; Robertson, Neil","Molecular and thin film properties of cobalt half-sandwich compounds for optoelectronic application.","Physical chemistry chemical physics : PCCP","2017","19","9","6768","6776","10.1039/c6cp08685c","","","0.71075","MoKα","","0.0686","0.051","","","0.1044","0.1138","","","","","","1.089","","","","has coordinates","193917","2020-10-21","18:00:00",""
"7227709","8.0644","0.0005","25.5256","0.0013","7.0058","0.0004","90","","108.253","0.002","90","","1369.57","0.14","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H10 N4 -","- C18 H10 N4 -","- C72 H40 N16 -","4","1","","Reig, Marta; Bagdziunas, Gintautas; Volyniuk, Dmytro; Grazulevicius, Juozas V.; Velasco, Dolores","Tuning the ambipolar charge transport properties of tricyanovinyl-substituted carbazole-based materials.","Physical chemistry chemical physics : PCCP","2017","19","9","6721","6730","10.1039/c6cp08078b","","","0.71073","MoKα","","0.0737","0.0537","","","0.1287","0.1385","","","","","","1.081","","","","has coordinates","193918","2020-10-21","18:00:00",""
"7227710","6.8946","0.0009","16.799","0.002","13.329","0.002","90","","93.493","0.006","90","","1540.9","0.4","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H12 N4 O -","- C19 H12 N4 O -","- C76 H48 N16 O4 -","4","1","","Reig, Marta; Bagdziunas, Gintautas; Volyniuk, Dmytro; Grazulevicius, Juozas V.; Velasco, Dolores","Tuning the ambipolar charge transport properties of tricyanovinyl-substituted carbazole-based materials.","Physical chemistry chemical physics : PCCP","2017","19","9","6721","6730","10.1039/c6cp08078b","","","0.71073","MoKα","","0.1112","0.0538","","","0.1098","0.1288","","","","","","1.033","","","","has coordinates","193918","2020-10-21","18:00:00",""
"7227776","31.3469","0.0011","31.3469","0.0011","31.3469","0.0011","90","","90","","90","","30802.3","1.9","295","","295","","","","160000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.0794","0.0745","","","0.1998","0.2092","","","","","","1.13","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227777","31.3031","0.0011","31.3031","0.0011","31.3031","0.0011","90","","90","","90","","30673.4","1.9","295","","295","","","","250000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1071","0.0955","","","0.2583","0.2807","","","","","","1.189","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227778","31.2695","0.0018","31.2695","0.0018","31.2695","0.0018","90","","90","","90","","30575","3","295","","295","","","","330000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1019","0.0814","","","0.2122","0.2317","","","","","","1.035","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227779","31.238","0.002","31.238","0.002","31.238","0.002","90","","90","","90","","30482","3","295","","295","","","","410000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1248","0.0922","","","0.2328","0.2494","","","","","","0.96","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227780","31.223","0.003","31.223","0.003","31.223","0.003","90","","90","","90","","30439","5","295","","295","","","","490000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.2266","0.067","","","0.1871","0.2693","","","","","","0.94","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227781","31.179","0.011","31.179","0.011","31.179","0.011","90","","90","","90","","30310","19","295","","295","","","","570000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0699","0.064","","","0.1342","0.1406","","","","","","0.944","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227782","30.988","0.003","30.988","0.003","30.988","0.003","90","","90","","90","","29756","5","295","","295","","","","860000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0863","0.0863","","","0.2187","0.2187","","","","","","1.126","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227783","30.968","0.006","30.968","0.006","30.968","0.006","90","","90","","90","","29699","10","295","","295","","","","990000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0869","0.0865","","","0.2315","0.2326","","","","","","1.174","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227784","30.898","0.003","30.898","0.003","30.898","0.003","90","","90","","90","","29498","5","295","","295","","","","1360000","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0924","0.0907","","","0.2341","0.235","","","","","","1.283","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227785","43.6764","0.0014","43.6764","0.0014","28.1864","0.0009","90","","90","","120","","46565","3","295","","295","","","","","","","","","4","R 3 2","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.6889","synchrotron","","0.1379","0.1354","","","0.3715","0.3798","","","","","","1.946","","","","has coordinates","195186","2020-10-21","18:00:00",""
"7227786","43.367","0.006","43.367","0.006","28.09","0.005","90","","90","","120","","45751","12","194.98","0.1","194.98","0.1","","","","","","","","4","R 3 2 :H","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","1","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.1291","0.1122","","","0.2798","0.2938","","","","","","1.283","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227787","43.643","0.013","43.643","0.013","28.059","0.013","90","","90","","120","","46284","3","219.98","0.1","219.98","0.1","","","","","","","","4","R 3 2 :H","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","1","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0949","0.074","","","0.1509","0.1618","","","","","","1.181","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227788","43.26","0.016","43.26","0.016","28.104","0.016","90","","90","","120","","45548","4","244.98","0.1","244.98","0.1","","","","","","","","4","R 3 2 :H","R 3 2""","155","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C864 H1440 K36 O756 -","18","1","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.1079","0.0812","","","0.1846","0.2034","","","","","","0.995","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227789","31.2093","0.0016","31.2093","0.0016","31.2093","0.0016","90","","90","","90","","30398","3","269.99","0.1","269.99","0.1","","","","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0652","0.0594","","","0.1473","0.1534","","","","","","1.086","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227790","31.2093","0.0007","31.2093","0.0007","31.2093","0.0007","90","","90","","90","","30398.5","1.2","295.01","0.1","295.01","0.1","","","","","","","","4","I 4 3 2","I 4 2 3","211","γ-cyclodextrin-metal-organic framework","catena-((μ8-γ-Cyclodextrin)-di-potassium dihydroxide)","","- C48 H82 K2 O42 -","- C48 H80 K2 O42 -","- C576 H960 K24 O504 -","12","0.25","","Patyk-Kaźmierczak, Ewa; Warren, Mark R.; Allan, David R.; Katrusiak, Andrzej","Pressure inverse solubility and polymorphism of an edible γ-cyclodextrin-based metal-organic framework.","Physical chemistry chemical physics : PCCP","2017","19","13","9086","9091","10.1039/c7cp00593h","","x-ray","0.71073","MoKα","","0.0522","0.0485","","","0.1296","0.1326","","","","","","1.092","","","","has coordinates","204138","2020-10-21","18:00:00",""
"7227791","10.0478","0.0003","10.3511","0.0003","14.6556","0.0005","90","","90","","90","","1524.27","0.08","200","2","200","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C8 H7 N O S -","- C8 H7 N O S -","- C64 H56 N8 O8 S8 -","8","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.0346","0.0298","","","0.0794","0.0831","","","","","","1.06","","","","has coordinates","195187","2020-10-21","18:00:00",""
"7227792","6.9208","0.0003","7.5423","0.0004","8.8756","0.0005","85.0711","0.0017","82.0272","0.0016","89.0243","0.0017","457.11","0.04","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H6 Br N S2 -","- C8 H6 Br N S2 -","- C16 H12 Br2 N2 S4 -","2","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.0257","0.0241","","","0.0682","0.0688","","","","","","1.057","","","","has coordinates","195187","2020-10-21","18:00:00",""
"7227793","7.025","0.0003","8.6002","0.0004","13.5237","0.0006","90","","100.788","0.0017","90","","802.61","0.06","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H7 N S2 -","- C8 H7 N S2 -","- C32 H28 N4 S8 -","4","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.039","0.0337","","","0.0807","0.0831","","","","","","1.102","","","","has coordinates","195187","2020-10-21","18:00:00",""
"7227794","7.3765","0.0002","18.9914","0.0007","7.7127","0.0003","90","","118.059","0.0013","90","","953.48","0.06","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H6 I N S2 -","- C8 H6 I N S2 -","- C32 H24 I4 N4 S8 -","4","1","","Huang, Chun-Hao; Wu, Pei-Jhen; Chung, Kun-You; Chen, Yi-An; Li, Elise Y.; Chou, Pi-Tai","Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety.","Physical chemistry chemical physics : PCCP","2017","19","13","8896","8901","10.1039/c7cp00074j","","","0.71073","MoKα","","0.0267","0.0208","","","0.0452","0.0468","","","","","","1.115","","","","has coordinates","195187","2020-10-21","18:00:00",""
"7228383","9.121","0.005","28.247","0.005","9.246","0.005","90","","93.306","0.005","90","","2378.2","1.9","140","2","140","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C20 H27 Cl F6 Ir N4 P -","- C20 H27 Cl F6 Ir N4 P -","- C80 H108 Cl4 F24 Ir4 N16 P4 -","4","1","","Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang","Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.","Physical chemistry chemical physics : PCCP","2017","","","","","10.1039/c7cp00869d","","","0.71069","MoKα","","0.0605","0.0399","","","0.0823","0.089","","","","","","1.092","","","","has coordinates,has disorder","197515","2020-10-21","18:00:00",""
"7228384","37.887","0.005","8.061","0.005","20.793","0.005","90","","111.38","0.005","90","","5913","4","140","2","140","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C80 H120 Cl16 F24 Ir4 N24 O P4 -","- C80 H120 Cl16 F24 Ir4 N24 O P4 -","- C160 H240 Cl32 F48 Ir8 N48 O2 P8 -","2","0.25","","Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang","Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.","Physical chemistry chemical physics : PCCP","2017","","","","","10.1039/c7cp00869d","","","0.71069","MoKα","","0.0673","0.0429","","","0.0931","0.1053","","","","","","1.058","","","","has coordinates","197515","2020-10-21","18:00:00",""
"7228385","7.6814","0.0014","12.408","0.002","16.186","0.003","78.662","0.004","85.451","0.004","72.021","0.004","1438.4","0.4","140","2","140","2","","","","","","","","7","P -1","-P 1","2","","","","- C21 H33 Cl3 F6 Ir N6 P -","- C21 H33 Cl3 F6 Ir N6 P -","- C42 H66 Cl6 F12 Ir2 N12 P2 -","2","1","","Zhao, Qiangli; Liu, Fengyi; Wang, Weina; Li, Chunying; Lü, Jian; Wang, Wenliang","Reactions between hydroxyl-substituted alkylperoxy radicals and Criegee intermediates: correlations of the electronic characteristics of methyl substituents and the reactivity.","Physical chemistry chemical physics : PCCP","2017","","","","","10.1039/c7cp00869d","","","0.71073","MoKα","","0.059","0.0446","","","0.1128","0.1389","","","","","","1.16","","","","has coordinates","197515","2020-10-21","18:00:00",""
"7228925","9.6258","0.0016","10.1155","0.0017","12.305","0.002","109.255","0.002","94.577","0.002","100.77","0.002","1098.2","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C13 H28 Cl4 Fe N O4 -","- C13 H28 Cl4 Fe N O4 -","- C26 H56 Cl8 Fe2 N2 O8 -","2","1","","Oba, Yukiko; Okuhata, Megumi; Osakai, Toshiyuki; Mochida, Tomoyuki","Solvate and protic ionic liquids from aza-crown ethers: synthesis, thermal properties, and LCST behavior.","Physical chemistry chemical physics : PCCP","2018","20","5","3118","3127","10.1039/c7cp02807e","","","0.71073","MoKα","","0.0911","0.0586","","","0.1446","0.1649","","","","","","1.032","","","","has coordinates,has disorder","230912","2020-10-21","18:00:00",""
"7229495","23.205","0.013","9.153","0.005","19.653","0.011","90","","99.912","0.001","90","","4112","4","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C46 H61 O3 P S -","- C46 H59 O3 P S -","- C184 H236 O12 P4 S4 -","4","1","","Hisamitsu, Shota; Yanai, Nobuhiro; Kouno, Hironori; Magome, Eisuke; Matsuki, Masaya; Yamada, Teppei; Monguzzi, Angelo; Kimizuka, Nobuo","Two-dimensional structural ordering in a chromophoric ionic liquid for triplet energy migration-based photon upconversion.","Physical chemistry chemical physics : PCCP","2018","20","5","3233","3240","10.1039/c7cp06266d","","","0.71075","MoKα","","0.1429","0.0914","","","0.2355","0.2767","","","","","","1.072","","","","has coordinates,has disorder","230911","2020-10-21","18:00:00",""
"7229515","12.36487","0.00018","9.88933","0.00014","9.81295","0.00015","90","","104.362","0.0015","90","","1162.43","0.03","120","2","120","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C30 H18 N2 S3 -","- C30 H18 N2 S3 -","- C60 H36 N4 S6 -","2","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0363","0.0356","","","0.0952","0.0958","","","","","","0.992","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229516","8.7193","0.0003","11.6007","0.0004","18.7861","0.0009","87.754","0.003","87.804","0.003","78.925","0.003","1862.47","0.13","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C41 H34 Cl3 N3 O4 S -","- C41 H34 Cl3 N3 O4 S -","- C82 H68 Cl6 N6 O8 S2 -","2","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.1121","0.1021","","","0.3062","0.3289","","","","","","1.409","","","","has coordinates,has disorder","230921","2020-10-21","18:00:00",""
"7229517","9.1049","0.0007","8.6592","0.0007","13.7163","0.0008","90","","100.773","0.007","90","","1062.35","0.14","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H26 N2 O3 S -","- C24 H26 N2 O3 S -","- C48 H52 N4 O6 S2 -","2","0.5","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0849","0.0715","","","0.2188","0.2373","","","","","","1.044","","","","has coordinates,has disorder","230921","2020-10-21","18:00:00",""
"7229518","27.433","0.0009","14.3097","0.0004","8.5187","0.0003","90","","93.32","0.003","90","","3338.47","0.19","150","2","150","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C40 H33 N3 O S4 -","- C40 H33 N3 O S4 -","- C160 H132 N12 O4 S16 -","4","2","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","0.6889","","","0.0388","0.0357","","","0.0921","0.094","","","","","","1.031","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229519","8.7955","0.0003","9.477","0.0004","12.8838","0.0005","90","","92.537","0.003","90","","1072.88","0.07","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H26 N2 O2 S2 -","- C24 H26 N2 O2 S2 -","- C48 H52 N4 O4 S4 -","2","0.5","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0452","0.0398","","","0.0998","0.1066","","","","","","1.035","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229520","13.41","0.0003","8.3348","0.0002","18.3351","0.0004","90","","101.022","0.002","90","","2011.51","0.08","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H26 N2 O4 -","- C24 H26 N2 O4 -","- C96 H104 N8 O16 -","4","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0448","0.0371","","","0.0999","0.1062","","","","","","1.032","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229521","9.07634","0.00015","18.5416","0.0005","31.2516","0.0005","90","","90","","90","","5259.33","0.19","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C31 H19 Cl3 N2 O2 S -","- C31 H19 Cl3 N2 O2 S -","- C248 H152 Cl24 N16 O16 S8 -","8","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","0.6889","","","0.0427","0.0387","","","0.1005","0.1052","","","","","","1.053","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229592","22.8514","0.0004","12.0435","0.0002","13.7823","0.0003","90","","115.769","0.001","90","","3415.84","0.11","193","2","193","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C45 H38 S2 -","- C45 H38 S2 -","- C180 H152 S8 -","4","0.5","","Uematsu, K.; Noguchi, K.; Nakano, K.","Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.","Physical chemistry chemical physics : PCCP","2018","20","5","3286","3295","10.1039/c7cp06342c","","","1.54187","CuKα","","0.0415","0.0388","","","0.1075","0.1098","","","","","","1.07","","","","has coordinates","230914","2020-10-21","18:00:00",""
"7229593","12.014","0.0002","9.11776","0.00017","21.2612","0.0004","90","","104.426","0.0007","90","","2255.54","0.07","193","2","193","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C30 H17 O P S2 -","- C30 H17 O P S2 -","- C120 H68 O4 P4 S8 -","4","1","","Uematsu, K.; Noguchi, K.; Nakano, K.","Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.","Physical chemistry chemical physics : PCCP","2018","20","5","3286","3295","10.1039/c7cp06342c","","","1.54187","CuKα","","0.0352","0.0344","","","0.0924","0.0931","","","","","","1.062","","","","has coordinates","230914","2020-10-21","18:00:00",""
"7229594","12.1314","0.0002","12.3033","0.0002","14.3697","0.0003","83.5273","0.0007","85.5012","0.0007","81.3505","0.0007","2102.73","0.07","193","2","193","2","","","","","","","","6","P -1","-P 1","2","","","","- C26.5 H15.5 Cl1.5 N O S2 -","- C26.5 H15.5 Cl1.5 N O S2 -","- C106 H62 Cl6 N4 O4 S8 -","4","2","","Uematsu, K.; Noguchi, K.; Nakano, K.","Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.","Physical chemistry chemical physics : PCCP","2018","20","5","3286","3295","10.1039/c7cp06342c","","","1.54187","CuKα","","0.0762","0.0673","","","0.1837","0.1917","","","","","","1.088","","","","has coordinates","230914","2020-10-21","18:00:00",""
"7229615","14.133","0.002","8.6154","0.0013","16.031","0.002","90","","94.639","0.002","90","","1945.6","0.5","298.1","","298.1","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H19 N O3 Pt -","- C23 H19 N O3 Pt -","- C92 H76 N4 O12 Pt4 -","4","1","","Okamura, Naoki; Maeda, Takeshi; Fujiwara, Hideki; Soman, Anjaly; Unni, K. N. Narayanan; Ajayaghosh, Ayyappanpillai; Yagi, Shigeyuki","Photokinetic study on remarkable excimer phosphorescence from heteroleptic cyclometalated platinum(ii) complexes bearing a benzoylated 2-phenylpyridinate ligand.","Physical chemistry chemical physics : PCCP","2017","20","1","542","552","10.1039/c7cp06944h","","","0.71075","MoKα","","","0.0339","","","","0.0369","","","","","","1.073","","","","has coordinates","230908","2020-10-21","18:00:00",""
"7229616","6.9367","0.0011","11.512","0.002","13.017","0.003","81.915","0.009","76.395","0.009","72.742","0.009","962","0.3","293.1","","293.1","","","","","","","","","6","P -1","-P 1","2","","","","- C23 H18 F N O3 Pt -","- C23 H18 F N O3 Pt -","- C46 H36 F2 N2 O6 Pt2 -","2","1","","Okamura, Naoki; Maeda, Takeshi; Fujiwara, Hideki; Soman, Anjaly; Unni, K. N. Narayanan; Ajayaghosh, Ayyappanpillai; Yagi, Shigeyuki","Photokinetic study on remarkable excimer phosphorescence from heteroleptic cyclometalated platinum(ii) complexes bearing a benzoylated 2-phenylpyridinate ligand.","Physical chemistry chemical physics : PCCP","2017","20","1","542","552","10.1039/c7cp06944h","","","0.71075","MoKα","","","0.0274","","","","0.0306","","","","","","1.061","","","","has coordinates","230908","2020-10-21","18:00:00",""
"7229617","11.922","0.003","12.312","0.002","14.055","0.003","90","","103.866","0.003","90","","2002.9","0.7","293.1","","293.1","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H17 F2 N O3 Pt -","- C23 H17 F2 N O3 Pt -","- C92 H68 F8 N4 O12 Pt4 -","4","1","","Okamura, Naoki; Maeda, Takeshi; Fujiwara, Hideki; Soman, Anjaly; Unni, K. N. Narayanan; Ajayaghosh, Ayyappanpillai; Yagi, Shigeyuki","Photokinetic study on remarkable excimer phosphorescence from heteroleptic cyclometalated platinum(ii) complexes bearing a benzoylated 2-phenylpyridinate ligand.","Physical chemistry chemical physics : PCCP","2017","20","1","542","552","10.1039/c7cp06944h","","","0.71075","MoKα","","","0.0353","","","","0.0431","","","","","","1.069","","","","has coordinates","230908","2020-10-21","18:00:00",""
"7229631","7.0914","0.0002","12.8955","0.0004","16.1234","0.0006","90","","99.027","0.001","90","","1456.18","0.08","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C19 H12 N4 -","- C19 H12 N4 -","- C76 H48 N16 -","4","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","1.54178","CuKα","","0.0696","0.0626","","","0.1362","0.142","","","","","","1.127","","","","has coordinates,has disorder","230920","2020-10-21","18:00:00",""
"7229632","7.917","0.003","8.777","0.004","16.892","0.007","92.79","0.02","102.2","0.02","107.3","0.02","1087.5","0.8","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C25 H24 N4 -","- C25 H24 N4 -","- C50 H48 N8 -","2","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","0.71073","MoKα","","0.2608","0.0827","","","0.2271","0.2955","","","","","","0.991","","","","has coordinates","230920","2020-10-21","18:00:00",""
"7229633","8.7842","0.0007","24.486","0.002","8.1096","0.0008","90","","110.652","0.003","90","","1632.2","0.2","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C21 H16 N4 -","- C21 H16 N4 -","- C84 H64 N16 -","4","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","0.71073","MoKα","","0.13","0.0565","","","0.1194","0.1492","","","","","","1.025","","","","has coordinates","230920","2020-10-21","18:00:00",""
"7229634","7.7023","0.0013","8.911","0.0015","20.022","0.004","77.669","0.009","84.775","0.008","73.953","0.007","1289.4","0.4","298","2","298","2","","","","","","","","3","P -1","-P 1","2","","","","- C29 H32 N4 -","- C29 H32 N4 -","- C58 H64 N8 -","2","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","0.71073","MoKα","","0.1773","0.0644","","","0.1438","0.1812","","","","","","1.02","","","","has coordinates","230920","2020-10-21","18:00:00",""
"7229648","7.3663","0.0012","5.1555","0.0008","10.1436","0.0013","90","","112.329","0.009","90","","356.34","0.1","298","","298","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Adipic acid","","- C6 H10 O4 -","- C6 H10 O4 -","- C12 H20 O8 -","2","0.5","","Mir, Sajjad Husain; Takasaki, Yuichi; Takamizawa, Satoshi","An organoferroelasticity driven by molecular conformational change.","Physical chemistry chemical physics : PCCP","2018","20","7","4631","4635","10.1039/c7cp07206f","","","0.71073","MoKα","","0.0997","0.0527","","","0.1262","0.1445","","","","","","1.031","","","","has coordinates","230934","2020-10-21","18:00:00",""
"7229649","7.3693","0.0014","5.1566","0.001","10.1453","0.0016","90","","112.354","0.011","90","","356.56","0.12","298","","298","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Adipic acid","","- C6 H10 O4 -","- C6 H10 O4 -","- C12 H20 O8 -","2","0.5","","Mir, Sajjad Husain; Takasaki, Yuichi; Takamizawa, Satoshi","An organoferroelasticity driven by molecular conformational change.","Physical chemistry chemical physics : PCCP","2018","20","7","4631","4635","10.1039/c7cp07206f","","","0.71073","MoKα","","0.11","0.0547","","","0.1258","0.1488","","","","","","1.035","","","","has coordinates","230934","2020-10-21","18:00:00",""
"7229694","9.126","0.002","10.606","0.001","25.328","0.003","90","","90","","90","","2451.5","0.7","160","2","160","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0386","0.0383","","","0.1024","0.1028","","","","","","1.06","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229695","9.147","0.002","10.64","0.001","25.365","0.002","90","","90","","90","","2468.6","0.6","200","2","200","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0419","0.0416","","","0.1081","0.1085","","","","","","1.065","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229696","9.158","0.002","10.658","0.001","25.383","0.002","90","","90","","90","","2477.5","0.6","220","2","220","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0431","0.0426","","","0.1118","0.1124","","","","","","1.099","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229697","9.116","0.002","10.59","0.001","25.311","0.003","90","","90","","90","","2443.5","0.7","140","2","140","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0387","0.0385","","","0.101","0.1011","","","","","","1.083","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229698","9.203","0.002","10.737","0.001","25.458","0.002","90","","90","","90","","2515.6","0.6","300","2","300","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0445","0.0436","","","0.1192","0.1207","","","","","","1.025","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229699","9.107","0.002","10.575","0.001","25.296","0.002","90","","90","","90","","2436.2","0.6","120","2","120","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.035","0.0348","","","0.0892","0.0894","","","","","","1.061","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229700","9.136","0.002","10.622","0.001","25.346","0.003","90","","90","","90","","2459.6","0.7","180","2","180","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0397","0.0394","","","0.1034","0.1037","","","","","","1.071","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229701","9.179","0.002","10.697","0.001","25.42","0.002","90","","90","","90","","2495.9","0.6","260","2","260","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0428","0.0422","","","0.1099","0.1106","","","","","","1.071","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229702","9.168","0.002","10.677","0.001","25.402","0.001","90","","90","","90","","2486.5","0.6","240","2","240","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0413","0.0406","","","0.1062","0.1069","","","","","","1.096","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229703","9.191","0.004","10.716","0.003","25.44","0.007","90","","90","","90","","2505.6","1.5","280","2","280","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0507","0.0481","","","0.1249","0.1305","","","","","","1.079","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229705","9.8398","0.0003","18.2197","0.0005","10.8932","0.0003","90","","100.468","0.003","90","","1920.41","0.1","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","EtO-DATPA","","- C48 H44 N2 O4 -","- C48 H44 N2 O4 -","- C96 H88 N4 O8 -","2","0.5","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","0.71073","MoKα","","0.054","0.0475","","","0.1174","0.1211","","","","","","1.08","","","","has coordinates","230922","2020-10-21","18:00:00",""
"7229706","12.051","0.0004","10.2594","0.0003","17.3214","0.0005","90","","103.75","0.003","90","","2080.18","0.11","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","nPrO-DATPA","","- C52 H52 N2 O4 -","- C52 H52 N2 O4 -","- C104 H104 N4 O8 -","2","0.5","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","0.71073","MoKα","","0.0578","0.0405","","","0.0943","0.0994","","","","","","1.051","","","","has coordinates","230922","2020-10-21","18:00:00",""
"7229707","11.82431","0.00007","13.11889","0.00007","14.97854","0.00009","90","","93.5009","0.0005","90","","2319.16","0.02","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","BuO-DATPA","","- C56 H60 N2 O4 -","- C56 H60 N2 O4 -","- C112 H120 N4 O8 -","2","0.5","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","1.54184","CuKα","","0.0598","0.0578","","","0.1536","0.1559","","","","","","1.028","","","","has coordinates,has disorder","230922","2020-10-21","18:00:00",""
"7229708","12.4603","0.0002","14.8711","0.0004","24.3863","0.0006","100.569","0.002","90.6323","0.0017","94.7035","0.0018","4425.55","0.18","120","","120","","","","","","","","","4","P -1","-P 1","2","","iPrO-DATPA","","- C52 H52 N2 O4 -","- C52 H52 N2 O4 -","- C208 H208 N8 O16 -","4","2","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","0.71073","MoKα","","0.0996","0.0783","","","0.192","0.2062","","","","","","1.059","","","","has coordinates","230922","2020-10-21","18:00:00",""
"7229754","14.0571","0.0005","13.268","0.0005","15.3305","0.0005","90","","104.964","0.001","90","","2762.32","0.17","297","2","297","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1","","- C34 H29 N3 O3 -","- C34 H29 N3 O3 -","- C136 H116 N12 O12 -","4","1","","Bhattacharjee, Indranil; Ghosh, Nita; Raina, Abhinav; Dasgupta, Jyotishman; Ray, Debdas","Conformational switching via an intramolecular H-bond modulates the fluorescence lifetime in a novel coumarin-imidazole conjugate.","Physical chemistry chemical physics : PCCP","2018","20","9","6060","6072","10.1039/c7cp07274k","","","0.71073","MoKα","","0.1039","0.0784","","","0.2266","0.2532","","","","","","1.062","","","","has coordinates","230935","2020-10-21","18:00:00",""
"7229755","9.8322","0.0006","11.6973","0.0007","12.975","0.0007","113.245","0.002","93.22","0.002","93.119","0.002","1364.18","0.14","297","2","297","2","","","","","","","","4","P -1","-P 1","2","","3","","- C34 H29 N3 O2 -","- C34 H29 N3 O2 -","- C68 H58 N6 O4 -","2","1","","Bhattacharjee, Indranil; Ghosh, Nita; Raina, Abhinav; Dasgupta, Jyotishman; Ray, Debdas","Conformational switching via an intramolecular H-bond modulates the fluorescence lifetime in a novel coumarin-imidazole conjugate.","Physical chemistry chemical physics : PCCP","2018","20","9","6060","6072","10.1039/c7cp07274k","","","0.71073","MoKα","","0.1252","0.0565","","","0.1139","0.1332","","","","","","1.218","","","","has coordinates","230935","2020-10-21","18:00:00",""
"7229765","12.5871","0.0003","15.7676","0.0003","17.0644","0.0004","90","","102.021","0.002","90","","3312.48","0.13","170","2","170","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H24 Eu N9 O9 -","- C34 H24 Eu N9 O9 -","- C136 H96 Eu4 N36 O36 -","4","0.5","","Polzin, P.; V Eliani, I; Ströh, J; Braun, M.; Ruser, N.; Heidenreich, N.; Rönfeldt, P; Bertram, F.; Näther, C; Wöhlbrandt, S; Suta, M.; Terraschke, H.","From ligand exchange to reaction intermediates: what does really happen during the synthesis of emissive complexes?","Physical chemistry chemical physics : PCCP","2018","20","11","7428","7437","10.1039/c7cp07142f","","","0.71073","MoKα","","0.0345","0.0319","","","0.0851","0.0864","","","","","","1.083","","","","has coordinates,has disorder","230945","2020-10-21","18:00:00",""
"7229847","4.914","0.006","5.655","0.007","28.95","0.03","87.035","0.005","84.31","0.004","85.513","0.004","797.3","1.6","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H32 N2 O4 S4 -","- C32 H32 N2 O4 S4 -","- C32 H32 N2 O4 S4 -","1","0.5","","Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L.","A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.","Physical chemistry chemical physics : PCCP","2018","20","5","3630","3636","10.1039/c7cp06679a","powder diffraction","x-ray","0.775375","synchrotron","","","","","","","","","0.0171","10.5326","","","","","","","has coordinates","230913","2020-10-21","18:00:00",""
"7229848","5.406","0.006","5.135","0.005","32.36","0.03","101.877","0.003","91.55","0.003","94.423","0.002","875.6","1.5","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H40 N2 O4 S4 -","- C36 H40 N2 O4 S4 -","- C36 H40 N2 O4 S4 -","1","0.5","","Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L.","A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.","Physical chemistry chemical physics : PCCP","2018","20","5","3630","3636","10.1039/c7cp06679a","powder diffraction","x-ray","0.775375","synchrotron","","","","","","","","","0.0242","5.32527","","","","","","","has coordinates","230913","2020-10-21","18:00:00",""
"7229891","12.6331","0.0013","15.3655","0.0018","14.1392","0.0015","90","","95.557","0.003","90","","2731.7","0.5","296","2","296","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C40 H24 -","- C40 H24 -","- C160 H96 -","4","1","","Singh, Anuja; Pati, Avik Kumar; Mishra, Ashok Kumar","Photophysics and peripheral ring size dependent aggregate emission of cross-conjugated enediynes: applications to white light emission and vapor sensing.","Physical chemistry chemical physics : PCCP","2018","20","6","4167","4180","10.1039/c7cp08091c","","","0.71073","MoKα","","0.0673","0.0478","","","0.0977","0.1111","","","","","","1.025","","","","has coordinates","230924","2020-10-21","18:00:00",""
"7229949","5.7147","0.0004","8.3019","0.0006","20.1261","0.0014","90","","94.12","0.005","90","","952.37","0.12","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H9 N3 O -","- C11 H9 N3 O -","- C44 H36 N12 O4 -","4","1","","Böhnke, Hendrik; Bahrenburg, Julia; Ma, Xiaonan; Röttger, Katharina; Näther, Christian; Rode, Michał F; Sobolewski, Andrzej L.; Temps, Friedrich","Ultrafast dynamics of the ESIPT photoswitch N-(3-pyridinyl)-2-pyridinecarboxamide.","Physical chemistry chemical physics : PCCP","2018","20","4","2646","2655","10.1039/c7cp06145e","","","0.71073","MoKα","","0.0631","0.0456","","","0.0985","0.1058","","","","","","1.082","","","","has coordinates","230916","2020-10-21","18:00:00",""
"7230005","12.3089","0.0003","21.3544","0.0005","15.6623","0.0004","90","","92.315","0.001","90","","4113.46","0.17","110","","110","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- Co4 H52 K10 O94 V2 W18 -","- Co4 H4 K10 O94 V2 W18 -","- Co8 H8 K20 O188 V4 W36 -","2","0.5","","Liu, Boyang; Glass, Elliot N.; Wang, Ru-Pan; Cui, Yi-Tao; Harada, Yoshihisa; Huang, Di-Jing; Schuppler, Stefan; Hill, Craig L.; de Groot, Frank M. F.","Cobalt-to-vanadium charge transfer in polyoxometalate water oxidation catalysts revealed by 2p3d resonant inelastic X-ray scattering.","Physical chemistry chemical physics : PCCP","2018","20","6","4554","4562","10.1039/c7cp06786k","","","0.71073","MoKα","","0.0272","0.0243","","","0.059","0.0604","","","","","","1.054","","","","has coordinates,has disorder","230923","2020-10-21","18:00:00",""
"7230006","11.4798","0.0002","13.277","0.0003","18.2209","0.0004","71.135","0.002","73.672","0.002","73.251","0.002","2461.78","0.1","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- Co4 H20 Na10 O108 P2 W18 -","- Co4 Na10 O108 P2 W18 -","- Co4 Na10 O108 P2 W18 -","1","0.5","","Liu, Boyang; Glass, Elliot N.; Wang, Ru-Pan; Cui, Yi-Tao; Harada, Yoshihisa; Huang, Di-Jing; Schuppler, Stefan; Hill, Craig L.; de Groot, Frank M. F.","Cobalt-to-vanadium charge transfer in polyoxometalate water oxidation catalysts revealed by 2p3d resonant inelastic X-ray scattering.","Physical chemistry chemical physics : PCCP","2018","20","6","4554","4562","10.1039/c7cp06786k","","","0.71073","MoKα","","0.0602","0.0477","","","0.1161","0.1211","","","","","","0.998","","","","has coordinates","230923","2020-10-21","18:00:00",""
"7230040","7.9873","0.001","7.9532","0.001","12.6983","0.0016","90","","90.639","0.003","90","","806.6","0.18","273","2","273.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H4 N2 O2 Se -","- C7 H4 N2 O2 Se -","- C28 H16 N8 O8 Se4 -","4","1","","Wang, Hui; Liu, Ju; Wang, Weizhou","Intermolecular and very strong intramolecular C-SeO/N chalcogen bonds in nitrophenyl selenocyanate crystals.","Physical chemistry chemical physics : PCCP","2018","20","7","5227","5234","10.1039/c7cp08215k","","","0.71073","MoKα","","0.034","0.024","","","0.056","0.0602","","","","","","1.059","","","","has coordinates","230933","2020-10-21","18:00:00",""
"7230041","3.9678","0.0004","6.9334","0.0007","14.5948","0.0014","90","","94.469","0.002","90","","400.29","0.07","273","2","273.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H4 N2 O2 Se -","- C7 H4 N2 O2 Se -","- C14 H8 N4 O4 Se2 -","2","1","","Wang, Hui; Liu, Ju; Wang, Weizhou","Intermolecular and very strong intramolecular C-SeO/N chalcogen bonds in nitrophenyl selenocyanate crystals.","Physical chemistry chemical physics : PCCP","2018","20","7","5227","5234","10.1039/c7cp08215k","","","0.71073","MoKα","","0.0211","0.0206","","","0.0527","0.053","","","","","","1.137","","","","has coordinates","230933","2020-10-21","18:00:00",""
"7230042","3.9951","0.0003","6.9821","0.0006","14.3544","0.0013","90","","91.94","0.002","90","","400.17","0.06","273","2","273.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H4 N2 O2 Se -","- C7 H4 N2 O2 Se -","- C14 H8 N4 O4 Se2 -","2","1","","Wang, Hui; Liu, Ju; Wang, Weizhou","Intermolecular and very strong intramolecular C-SeO/N chalcogen bonds in nitrophenyl selenocyanate crystals.","Physical chemistry chemical physics : PCCP","2018","20","7","5227","5234","10.1039/c7cp08215k","","","0.71073","MoKα","","0.0199","0.0173","","","0.0524","0.0769","","","","","","1.298","","","","has coordinates","230933","2020-10-21","18:00:00",""
"7230076","8.1945","0.0012","8.1945","0.0012","8.0541","0.0016","90","","90","","120","","468.37","0.13","293","2","293","2","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- C8 H8 -","- C8 H8 -","- C24 H24 -","3","0.0833333","","Ward, Matthew D.; Huang, Haw-Tyng; Zhu, Li; Biswas, Arani; Popov, Dmitry; Badding, John V.; Strobel, Timothy A.","Chemistry through cocrystals: pressure-induced polymerization of C<sub>2</sub>H<sub>2</sub>·C<sub>6</sub>H<sub>6</sub> to an extended crystalline hydrocarbon.","Physical chemistry chemical physics : PCCP","2018","20","10","7282","7294","10.1039/c7cp07852h","","","0.31","synchrotron","","0.0515","0.035","","","0.0338","0.0355","","","","","","1.063","","","","has coordinates","230900","2020-10-21","18:00:00",""
"7230130","13.246","0.0006","12.7829","0.0006","12.8418","0.0006","90","","114.67","0.001","90","","1975.94","0.16","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","3,5-Dimethyl-8-(methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C26 H21 B F2 N2 -","- C26 H21 B F2 N2 -","- C104 H84 B4 F8 N8 -","4","0.5","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0474","0.0395","","","0.1016","0.1066","","","","","","1.053","","","","has coordinates,has disorder","230948","2020-10-21","18:00:00",""
"7230131","14.2315","0.0015","11.3053","0.0012","15.4276","0.0016","90","","93.737","0.002","90","","2476.9","0.5","100","","100","","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","3,5-Dimethyl-8-(anthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C26 H20 B Cl3 F2 N2 -","- C26 H20 B Cl3 F2 N2 -","- C104 H80 B4 Cl12 F8 N8 -","4","1","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0849","0.048","","","0.1102","0.1289","","","","","","1.013","","","","has coordinates,has disorder","230948","2020-10-21","18:00:00",""
"7230132","8.568","0.001","9.7581","0.0011","15.2034","0.0018","101.961","0.002","91.811","0.002","99.856","0.002","1222.2","0.2","100","","100","","","","","","","","","5","P -1","-P 1","2","","1,3,5,7-Tetramethyl-8-(methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene toluene solvate","","- C63 H58 B2 F4 N4 -","- C63 H58 B2 F4 N4 -","- C63 H58 B2 F4 N4 -","1","0.5","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0781","0.057","","","0.1524","0.1717","","","","","","1.055","","","","has coordinates,has disorder","230948","2020-10-21","18:00:00",""
"7230133","10.3605","0.0016","13.301","0.002","21.611","0.004","76.897","0.003","82.836","0.006","73.801","0.005","2779.4","0.8","100","","100","","","","","","","","","5","P -1","-P 1","2","","3,5-Dimethyl-8-(4-(10-phenylanthracen-9-yl)phenyl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C37 H27 B F2 N2 -","- C37 H27 B F2 N2 -","- C148 H108 B4 F8 N8 -","4","2","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","1.54178","CuKα","","0.0645","0.0473","","","0.1227","0.1347","","","","","","1.054","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230134","14.2177","0.0013","13.2738","0.0011","19.7784","0.0017","90","","95.067","0.002","90","","3718.1","0.6","100","","99.99","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","8-(10-methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C24 H17 B F2 N2 -","- C24 H17 B F2 N2 -","- C192 H136 B8 F16 N16 -","8","2","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0672","0.0416","","","0.0914","0.1032","","","","","","1.012","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230135","8.9484","0.0018","9.6443","0.0019","17.849","0.004","87.62","0.03","77.07","0.03","68.24","0.03","1392.9","0.6","100","2","100.01","","","","","","","","","5","P -1","-P 1","2","","3,5-Dimethyl-8-(10-phenylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C31 H23 B F2 N2 -","- C31 H23 B F2 N2 -","- C62 H46 B2 F4 N4 -","2","1","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.1163","0.0563","","","0.1156","0.1348","","","","","","1.021","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230136","15.836","0.006","20.573","0.007","7.781","0.003","90","","101.878","0.008","90","","2480.7","1.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,6-Diethyl-1,3,5,7-tetramethyl-8-(10-methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C32 H33 B F2 N2 -","- C32 H33 B F2 N2 -","- C128 H132 B4 F8 N8 -","4","1","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.1076","0.0483","","","0.0937","0.1125","","","","","","1.013","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230191","4.0055","0.0002","10.6493","0.0004","10.2948","0.0004","90","","100.172","0.004","90","","432.23","0.03","273","2","273","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0335","0.0278","","","0.0709","0.0739","","","","","","1.034","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230192","4.0549","0.0003","11.078","0.0005","9.8719","0.0005","90","","100.585","0.005","90","","435.9","0.04","313","2","313","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0447","0.0333","","","0.0825","0.0881","","","","","","1.04","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230193","4.0172","0.0002","10.6917","0.0004","10.2615","0.0004","90","","100.175","0.005","90","","433.81","0.03","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0351","0.0296","","","0.0764","0.079","","","","","","1.035","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230194","4.0686","0.0003","11.1298","0.0005","9.8431","0.0005","90","","100.64","0.006","90","","438.06","0.04","333","2","333","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0533","0.0385","","","0.0933","0.1002","","","","","","1.034","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230195","4.0233","0.0002","10.7193","0.0004","10.2355","0.0005","90","","100.184","0.005","90","","434.47","0.04","303","2","303","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0307","0.0228","","","0.05","0.0521","","","","","","1.042","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230196","4.0618","0.0003","11.1039","0.0005","9.8533","0.0005","90","","100.618","0.005","90","","436.79","0.04","323","2","323","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0391","0.0277","","","0.0636","0.0669","","","","","","1.069","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230197","4.0723","0.0003","11.1474","0.0006","9.8296","0.0006","90","","100.671","0.007","90","","438.5","0.05","343","2","343","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0526","0.0323","","","0.0672","0.0731","","","","","","1.05","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230198","4.0108","0.0002","10.6672","0.0004","10.2811","0.0004","90","","100.168","0.004","90","","432.96","0.03","283","2","283","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0355","0.0295","","","0.0776","0.0805","","","","","","1.042","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230343","9.7948","0.0007","21.5595","0.0013","7.9044","0.0005","90","","104.573","0.007","90","","1615.48","0.19","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H13 Br O -","- C23 H13 Br O -","- C92 H52 Br4 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0446","0.0324","","","0.0696","0.0745","","","","","","1.049","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230344","9.8713","0.0005","21.9189","0.0011","8.0295","0.0004","90","","105.165","0.002","90","","1676.83","0.15","172","2","172","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H13 I O -","- C23 H13 I O -","- C92 H52 I4 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0503","0.0335","","","0.0725","0.0797","","","","","","1.021","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230345","7.905","0.0005","9.5802","0.0005","10.62","0.0006","94.977","0.002","101.008","0.002","93.532","0.002","783.98","0.08","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H13 Br O -","- C23 H13 Br O -","- C46 H26 Br2 O2 -","2","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0549","0.0382","","","0.0717","0.0774","","","","","","1.045","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230346","7.9511","0.0005","8.4125","0.0007","24.0545","0.0018","90","","90","","90","","1609","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C23 H9 F5 O -","- C23 H9 F5 O -","- C92 H36 F20 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0878","0.0506","","","0.1033","0.1202","","","","","","1.065","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230347","5.2858","0.0007","8.206","0.0011","42.862","0.006","90","","90","","90","","1859.2","0.4","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C29 H18 O -","- C29 H18 O -","- C116 H72 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0726","0.0584","","","0.1803","0.1953","","","","","","1.096","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230348","8.6959","0.001","8.9304","0.001","11.2041","0.0013","69.755","0.004","80.944","0.004","69.789","0.004","765.36","0.15","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C23 H14 O -","- C23 H14 O -","- C46 H28 O2 -","2","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0829","0.0429","","","0.1016","0.1196","","","","","","1.02","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230381","23.97","0.0008","10.6828","0.0004","19.264","0.0007","90","","111.342","0.001","90","","4594.6","0.3","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C26 H24 Cl Fe2 N4 Ni0.5 -","- C26 H24 Cl Fe2 N4 Ni0.5 -","- C208 H192 Cl8 Fe16 N32 Ni4 -","8","1","","Peck, M. A.; Hearne, G. R.; Obuah, C.; Darkwa, J.","Electron-density distributions in selected ferrocenyl-pyrazolyl late transition-metal complexes.","Physical chemistry chemical physics : PCCP","2018","20","17","11682","11691","10.1039/c8cp01135d","","","0.71073","MoKα","","0.0561","0.0351","","","0.0753","0.083","","","","","","1.014","","","","has coordinates","230917","2020-10-21","18:00:00",""
"7230391","16.901","0.003","9.2057","0.0013","47.963","0.008","90","","91.149","0.006","90","","7461","2","173","","173","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C40 H35 Cl4 N4 O3 -","- C40 H35 Cl4 N4 O3 -","- C320 H280 Cl32 N32 O24 -","8","1","","Giannoulis, A.; Ackermann, K.; Spindler, P. E.; Higgins, C.; Cordes, D. B.; Slawin, A. M. Z.; Prisner, T. F.; Bode, B. E.","Nitroxide-nitroxide and nitroxide-metal distance measurements in transition metal complexes with two or three paramagnetic centres give access to thermodynamic and kinetic stabilities.","Physical chemistry chemical physics : PCCP","2018","20","16","11196","11205","10.1039/c8cp01611a","","","0.71075","MoKα","","0.1332","0.1008","","","0.281","0.3125","","","","","","1.137","","","","has coordinates,has disorder","230926","2020-10-21","18:00:00",""
"7230392","9.0407","0.0016","9.359","0.002","10.191","0.0019","105.821","0.003","94.648","0.003","105.915","0.004","786.4","0.3","173","","173","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H17 I N O3 -","- C15 H17 I N O3 -","- C30 H34 I2 N2 O6 -","2","1","","Giannoulis, A.; Ackermann, K.; Spindler, P. E.; Higgins, C.; Cordes, D. B.; Slawin, A. M. Z.; Prisner, T. F.; Bode, B. E.","Nitroxide-nitroxide and nitroxide-metal distance measurements in transition metal complexes with two or three paramagnetic centres give access to thermodynamic and kinetic stabilities.","Physical chemistry chemical physics : PCCP","2018","20","16","11196","11205","10.1039/c8cp01611a","","","0.71075","MoKα","","0.0268","0.0234","","","0.0551","0.0563","","","","","","1.033","","","","has coordinates","230926","2020-10-21","18:00:00",""
"7230466","25.19","0.005","15.05","0.003","39.49","0.008","90","","95.46","0.03","90","","14903","5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15",";DySc2N@Ih(7)-C80/Ni(OEP)/2(C6H6);","DySc2N@Ih(7)-C80/Ni(OEP in C2/c","","- C125 H53 Dy N5 Ni Sc2 -","- C125 H53 Dy N5 Ni Sc2 -","- C1000 H424 Dy8 N40 Ni8 Sc16 -","8","1","","Krylov, D. S.; Liu, F.; Brandenburg, A.; Spree, L.; Bon, V.; Kaskel, S.; Wolter, A. U. B.; Büchner, B; Avdoshenko, S. M.; Popov, A. A.","Magnetization relaxation in the single-ion magnet DySc<sub>2</sub>N@C<sub>80</sub>: quantum tunneling, magnetic dilution, and unconventional temperature dependence.","Physical chemistry chemical physics : PCCP","2018","20","17","11656","11672","10.1039/c8cp01608a","","","0.896","synchrotron","","0.1702","0.1131","","","0.3181","0.3667","","","","","","1.114","","","","has coordinates,has disorder","230919","2020-10-21","18:00:00",""
"7230467","14.57","0.003","14.68","0.003","20.28","0.004","83.73","0.03","84.16","0.03","60.6","0.03","3750.6","1.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","DySc2N@Ih(7)-C80/Ni(OEP)/1.28Toluene/0.72Benzene","DySc2N@Ih(7)-C80/Ni(OEP)-P-1","","- C129.29 H58.28 Dy N5 Ni Sc2 -","- C129.284 H58.284 Dy N5 Ni Sc2 -","- C258.568 H116.568 Dy2 N10 Ni2 Sc4 -","2","1","","Krylov, D. S.; Liu, F.; Brandenburg, A.; Spree, L.; Bon, V.; Kaskel, S.; Wolter, A. U. B.; Büchner, B; Avdoshenko, S. M.; Popov, A. A.","Magnetization relaxation in the single-ion magnet DySc<sub>2</sub>N@C<sub>80</sub>: quantum tunneling, magnetic dilution, and unconventional temperature dependence.","Physical chemistry chemical physics : PCCP","2018","20","17","11656","11672","10.1039/c8cp01608a","","","0.896","synchrotron","","0.1579","0.1548","","","0.4272","0.4295","","","","","","1.064","","","","has coordinates,has disorder","230919","2020-10-21","18:00:00",""
"7230483","38.7879","0.001","8.0972","0.0002","8.3462","0.0002","90","","90","","90","","2621.32","0.11","120","","120","","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- C36 H32 N2 -","- C36 H32 N2 -","- C144 H128 N8 -","4","0.5","","Wright, Iain A.; Al-Attar, Hameed A; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R.","Conformationally-restricted bicarbazoles with phenylene bridges displaying deep-blue emission and high triplet energies: systematic structure-property relationships.","Physical chemistry chemical physics : PCCP","2018","20","17","11867","11875","10.1039/c8cp01636d","","x-ray","1.54184","CuKα","","0.07","0.0438","","","0.0915","0.1015","","","","","","1.034","","","","has coordinates,has disorder","230918","2020-10-21","18:00:00",""
"7230484","9.3712","0.0005","12.2475","0.0007","12.7385","0.0007","92.853","0.005","102.427","0.005","111.744","0.006","1312.62","0.14","120","","120","","","","","","","","","3","P -1","-P 1","2","","","","- C36 H26 N4 -","- C36 H26 N4 -","- C72 H52 N8 -","2","1","","Wright, Iain A.; Al-Attar, Hameed A; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R.","Conformationally-restricted bicarbazoles with phenylene bridges displaying deep-blue emission and high triplet energies: systematic structure-property relationships.","Physical chemistry chemical physics : PCCP","2018","20","17","11867","11875","10.1039/c8cp01636d","","x-ray","0.71073","MoKα","","0.087","0.0583","","","0.1286","0.1449","","","","","","1.035","","","","has coordinates","230918","2020-10-21","18:00:00",""
"7230569","7.5437","0.0003","44.0092","0.0018","9.3422","0.0004","90","","91.326","0.0016","90","","3100.7","0.2","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H53 Br3 Cu N2 O2 -","- C24 H53 Br3 Cu N2 O2 -","- C96 H212 Br12 Cu4 N8 O8 -","4","1","","Zhiltsova, Elena P.; Pashirova, Tatiana N.; Ibatullina, Marina R.; Lukashenko, Svetlana S.; Gubaidullin, Aidar T.; Islamov, Daut R.; Kataeva, Olga N.; Kutyreva, Marianna P.; Zakharova, Lucia Y.","A new surfactant-copper(ii) complex based on 1,4-diazabicyclo[2.2.2]octane amphiphile. Crystal structure determination, self-assembly and functional activity.","Physical chemistry chemical physics : PCCP","2018","20","18","12688","12699","10.1039/c8cp01954a","","x-ray","0.71073","MoKα","","0.1028","0.0865","","","0.2429","0.2542","","","","","","1.169","","","","has coordinates","230937","2020-10-21","18:00:00",""
"7230583","9.5324","0.0009","14.9752","0.0014","16.6507","0.0015","90","","90","","90","","2376.9","0.4","273","2","273.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C31 H29 N -","- C31 H29 N -","- C124 H116 N4 -","4","1","","Liu, Xuedan; Li, Aisen; Xu, Weiqing; Ma, Zhiyong; Jia, Xinru","Pressure-induced emission band separation of the hybridized local and charge transfer excited state in a TPE-based crystal.","Physical chemistry chemical physics : PCCP","2018","20","19","13249","13254","10.1039/c8cp02096e","","","0.71073","MoKα","","0.1481","0.0619","","","0.1094","0.1381","","","","","","1.013","","","","has coordinates,has disorder","230925","2020-10-21","18:00:00",""
"7230596","9.6276","0.0008","10.1883","0.0008","11.0539","0.0009","90.533","0.001","100.803","0.001","105.94","0.001","1021.97","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H20 Cl N3 O7 S -","- C18 H20 Cl N3 O7 S -","- C36 H40 Cl2 N6 O14 S2 -","2","1","","Surov, Artem O.; Churakov, Andrei V.; Proshin, Alexey N.; Dai, Xia-Lin; Lu, Tongbu; Perlovich, German L.","Cocrystals of a 1,2,4-thiadiazole-based potent neuroprotector with gallic acid: solubility, thermodynamic stability relationships and formation pathways.","Physical chemistry chemical physics : PCCP","2018","20","21","14469","14481","10.1039/c8cp02532k","","","0.71073","MoKα","","0.0474","0.0447","","","0.1083","0.1097","","","","","","1.182","","","","has coordinates,has disorder","230939","2020-10-21","18:00:00",""
"7230632","6.7785","0.0002","9.8025","0.0003","25.4462","0.0007","90","","94.7017","0.0018","90","","1685.11","0.09","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","3PiNHPl","3PiNHPl","","- C19 H24 N2 O2 -","- C19 H24 N2 O2 -","- C76 H96 N8 O8 -","4","1","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0404","0.0357","","","0.0971","0.1001","","","","","","1.125","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230633","5.1353","0.0002","10.3387","0.0004","29.0552","0.0012","90","","92.523","0.003","90","","1541.11","0.11","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4PyrNHPI","4PyrNHPI","","- C18 H22 N2 O2 -","- C18 H22 N2 O2 -","- C72 H88 N8 O8 -","4","1","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0504","0.0396","","","0.0862","0.0906","","","","","","0.961","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230634","5.26649","0.00014","10.6373","0.0003","15.2944","0.0005","72.6185","0.0017","89.9112","0.0017","83.0728","0.0016","811.18","0.04","173","2","173","2","","","","","","","","4","P -1","-P 1","2","4PiNHPI","4PiNHPI","","- C19 H24 N2 O2 -","- C19 H24 N2 O2 -","- C38 H48 N4 O4 -","2","1","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0677","0.053","","","0.1298","0.1497","","","","","","0.968","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230635","10.7455","0.0009","26.6113","0.0017","10.8489","0.0007","90","","99.08","0.004","90","","3063.4","0.4","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3PryNHPI","3PryNHPI","","- C18 H22 N2 O2 -","- C18 H22 N2 O2 -","- C144 H176 N16 O16 -","8","2","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0917","0.0489","","","0.0944","0.1187","","","","","","0.833","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230818","9.54533","0.00014","14.9685","0.0002","17.9615","0.0003","90","","90","","90","","2566.33","0.07","100.01","0.1","100.01","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","Fluorobenzathiazole aniline","Fluorobenzathiazole aniline","","- C14 H13 F N2 O S -","- C14 H13 F N2 O S -","- C112 H104 F8 N16 O8 S8 -","8","1","","Hughes, Eleri; Griffin, John M.; Coogan, Michael P.; Middleton, David A.","Average orientation of a fluoroaromatic molecule in lipid bilayers from DFT-informed NMR measurements of <sup>1</sup>H-<sup>19</sup>F dipolar couplings.","Physical chemistry chemical physics : PCCP","2018","20","27","18207","18215","10.1039/c8cp01064a","","x-ray","1.54184","CuKα","","0.0396","0.0379","","","0.1072","0.1089","","","","","","1.06","","","","has coordinates","230905","2020-10-21","18:00:00",""
"7230848","8.411","0.003","15.202","0.005","26.348","0.009","86.9","0.016","89.438","0.015","84.427","0.017","3348","2","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C42 H51 N3 -","- C42 H51 N3 -","- C168 H204 N12 -","4","2","","Reig, Marta; Bagdziunas, Gintautas; Ramanavicius, Arunas; Puigdollers, Joaquim; Velasco, Dolores","Interface engineering and solid-state organization for triindole-based p-type organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","26","17889","17898","10.1039/c8cp02963f","","","0.71073","MoKα","","0.2746","0.0795","","","0.1683","0.2293","","","","","","0.866","","","","has coordinates,has disorder","230915","2020-10-21","18:00:00",""
"7230888","11.417","0.002","12.317","0.003","15.889","0.003","73.446","0.002","79.252","0.002","65.891","0.002","1948.6","0.7","296","2","296.15","","","","","","","","","5","P -1","-P 1","2","","triethylammonium (m3-hydroxido)(tris-m-pyrazolido)tribenzoato tricopper(II)","","- C36 H43 Cu3 N7 O8 -","- C36 H43 Cu3 N7 O8 -","- C72 H86 Cu6 N14 O16 -","2","1","","Mathivathanan, Logesh; Boudalis, Athanassios K.; Turek, Philippe; Pissas, Michael; Sanakis, Yiannis; Raptis, Raphael G.","Interactions between H-bonded [Cu(μ<sub>3</sub>-OH)] triangles; a combined magnetic susceptibility and EPR study.","Physical chemistry chemical physics : PCCP","2018","20","25","17234","17244","10.1039/c8cp02643b","","","0.71073","MoKα","","0.0505","0.0314","","","0.0776","0.0867","","","","","","0.997","","","","has coordinates","230929","2020-10-21","18:00:00",""
"7230907","8.0024","0.0002","9.6519","0.0003","10.0837","0.0003","102.814","0.001","96.576","0.001","91.473","0.001","753.4","0.04","296","2","296","2","","","","","","","","3","P -1","-P 1","2","monobenzoylpyrene","phenyl(pyren-1-yl)methanone","","- C23 H14 O -","- C23 H14 O -","- C46 H28 O2 -","2","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0511","0.0377","","","0.1208","0.1458","","","","","","1.151","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230908","8.3434","0.0007","6.0678","0.0004","14.7523","0.0012","90","","103.178","0.004","90","","727.18","0.1","296","2","296","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C21 H14 O -","- C21 H14 O -","- C42 H28 O2 -","2","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0459","0.0336","","","0.0842","0.0929","","","","","","0.965","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230909","6.215","0.005","12.803","0.005","15.398","0.005","90","0.005","90","0.005","90","0.005","1225.2","1.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C17 H12 O -","- C17 H12 O -","- C68 H48 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0385","0.0353","","","0.09","0.093","","","","","","1.073","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230910","6.635","0.005","15.315","0.005","19.049","0.005","90","0.005","98.654","0.005","90","0.005","1913.6","1.7","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C29 H18 O -","- C29 H18 O -","- C116 H72 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.054","0.0357","","","0.085","0.0969","","","","","","1.024","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230911","25.998","0.003","8.5054","0.0012","7.748","0.0011","90","","90","","90","","1713.3","0.4","296","2","296","2","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C25 H16 O -","- C25 H16 O -","- C100 H64 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0644","0.0471","","","0.1161","0.1271","","","","","","1.058","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230912","14.081","0.005","7.291","0.005","15.214","0.005","90","0.005","106.982","0.005","90","0.005","1493.8","1.3","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C21 H14 O -","- C21 H14 O -","- C84 H56 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0801","0.0557","","","0.1517","0.1753","","","","","","1.026","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7231074","28.4389","0.0004","15.9129","0.0002","56.0834","0.0009","90","","91.1396","0.0014","90","","25375.3","0.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C128 H168 N15 O17 P S -","- C128 H168 N15 O17 P S -","- C1024 H1344 N120 O136 P8 S8 -","8","1","","Marques, Igor; Costa, Pedro M. R.; Q Miranda, Margarida; Busschaert, Nathalie; Howe, Ethan N. W.; Clarke, Harriet J.; Haynes, Cally J. E.; Kirby, Isabelle L.; Rodilla, Ananda M.; Pérez-Tomás, Ricardo; Gale, Philip A.; Félix, Vítor","Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations.","Physical chemistry chemical physics : PCCP","2018","20","32","20796","20811","10.1039/c8cp02576b","","x-ray","1.54184","CuKα","","0.1164","0.1102","","","0.3782","0.3924","","","","","","1.869","","","","has coordinates,has disorder","230907","2020-10-21","18:00:00",""
"7231075","9.638","0.007","10.144","0.008","15.997","0.011","102.159","0.013","95.626","0.01","101.283","0.007","1483.5","1.9","100","2","100","2","","","","","","","Nathalie Busschaert","5","P -1","-P 1","2","","bis phenylsquaramide","","- C30 H30 N4 O6 S2 -","- C30 H30 N4 O6 S2 -","- C60 H60 N8 O12 S4 -","2","1","","Marques, Igor; Costa, Pedro M. R.; Q Miranda, Margarida; Busschaert, Nathalie; Howe, Ethan N. W.; Clarke, Harriet J.; Haynes, Cally J. E.; Kirby, Isabelle L.; Rodilla, Ananda M.; Pérez-Tomás, Ricardo; Gale, Philip A.; Félix, Vítor","Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations.","Physical chemistry chemical physics : PCCP","2018","20","32","20796","20811","10.1039/c8cp02576b","","","0.71075","MoKα","","0.1013","0.064","","","0.1591","0.1685","","","","","","0.95","","","","has coordinates","230907","2020-10-21","18:00:00",""
"7231076","11.9028","0.0004","12.4757","0.0004","14.8516","0.0005","84.354","0.003","77.044","0.003","75.399","0.003","2077.79","0.12","130","0.1","130","0.1","","","","","","","","7","P -1","-P 1","2","","","","- C39 H24 Cl2 F16 Ir N6 P -","- C39 H24 Cl2 F16 Ir N6 P -","- C78 H48 Cl4 F32 Ir2 N12 P2 -","2","1","","Soulsby, Lachlan C.; Hayne, David J.; Doeven, Egan H.; Wilson, David J. D.; Agugiaro, Johnny; Connell, Timothy U.; Chen, Lifen; Hogan, Conor F.; Kerr, Emily; Adcock, Jacqui L.; Donnelly, Paul S.; White, Jonathan M.; Francis, Paul S.","Mixed annihilation electrogenerated chemiluminescence of iridium(iii) complexes.","Physical chemistry chemical physics : PCCP","2018","20","28","18995","19006","10.1039/c8cp01737a","","x-ray","0.71073","MoKα","","0.0543","0.0439","","","0.1068","0.1119","","","","","","1.032","","","","has coordinates,has disorder","230898","2020-10-21","18:00:00",""
"7231317","8.7748","0.0006","8.9163","0.0007","13.3043","0.001","90","","98.065","0.003","90","","1030.62","0.13","100","2","99.98","","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C13 H29 Br I3 N -","- C13 H29 Br I3 N -","- C26 H58 Br2 I6 N2 -","2","1","","Watson, Brandon; Grounds, Olivia; Borley, William; Rosokha, Sergiy V.","Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions.","Physical chemistry chemical physics : PCCP","2018","20","34","21999","22007","10.1039/c8cp03505a","","","0.71073","MoKα","","0.0529","0.0523","","","0.1327","0.1336","","","","","","1.062","","","","has coordinates","230943","2020-10-21","18:00:00",""
"7231318","8.7174","0.0005","8.8068","0.0005","13.2169","0.0007","90","","97.763","0.003","90","","1005.39","0.1","100","2","99.86","","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C13 H29 Cl I3 N -","- C13 H29 Cl I3 N -","- C26 H58 Cl2 I6 N2 -","2","1","","Watson, Brandon; Grounds, Olivia; Borley, William; Rosokha, Sergiy V.","Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions.","Physical chemistry chemical physics : PCCP","2018","20","34","21999","22007","10.1039/c8cp03505a","","","0.71073","MoKα","","0.0315","0.0291","","","0.0604","0.0614","","","","","","1.076","","","","has coordinates","230943","2020-10-21","18:00:00",""
"7231319","15.9191","0.0006","17.5775","0.0007","17.8152","0.0006","90","","90","","90","","4985","0.3","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C17 H37 I4 N -","- C17 H37 I4 N -","- C136 H296 I32 N8 -","8","1","","Watson, Brandon; Grounds, Olivia; Borley, William; Rosokha, Sergiy V.","Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions.","Physical chemistry chemical physics : PCCP","2018","20","34","21999","22007","10.1039/c8cp03505a","","","0.71073","MoKα","","0.0474","0.035","","","0.0703","0.0797","","","","","","1.295","","","","has coordinates","230943","2020-10-21","18:00:00",""
"7231349","8.5166","0.0006","6.3092","0.0004","11.828","0.0008","90","","107.898","0.007","90","","604.8","0.07","293","2","293","","","","","","","","synthesized","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C28 H24 N4 O4 -","2","0.5","","Dixit, Manish Kumar; Dubey, Mrigendra","Li<sup>+</sup>-Induced fluorescent metallogel: a case of ESIPT-CHEF and ICT phenomenon.","Physical chemistry chemical physics : PCCP","2018","20","36","23762","23772","10.1039/c8cp04579h","","x-ray","0.71073","MoKα","","0.0791","0.0693","","","0.2005","0.2152","","","","","","1.0311","","","","has coordinates","230941","2020-10-21","18:00:00",""
"7231350","7.6101","0.0013","8.0298","0.0007","8.5371","0.0009","81.12","0.006","65.955","0.012","73.612","0.011","456.6","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","1-Iodo-5-nitroisoquinoline","","- C9 H5 I N2 O2 -","- C9 H5 I N2 O2 -","- C18 H10 I2 N4 O4 -","2","1","","Vinueza, Nelson R.; Jankiewicz, Bartłomiej J; Gallardo, Vanessa A.; Nash, John J.; Kenttämaa, Hilkka I","Effects of hydrogen bonding on the gas-phase reactivity of didehydroisoquinolinium cation isomers.","Physical chemistry chemical physics : PCCP","2018","20","33","21567","21572","10.1039/c8cp03350a","","","1.54178","CuKα","","0.0365","0.0364","","","0.0972","0.0973","","","","","","1.041","","","","has coordinates","230909","2020-10-21","18:00:00",""
"7231364","7.9386","0.0005","7.9386","0.0005","21.494","0.003","90","","90","","120","","1173.1","0.19","298","2","298","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C6 H14 Cr N2 Na O12 -","- C6 H14 Cr N2 Na O12 -","- C18 H42 Cr3 N6 Na3 O36 -","3","0.166667","","Ptak, Maciej; Stefańska, Dagmara; Gągor, Anna; Svane, Katrine L.; Walsh, Aron; Paraguassu, Waldeci","Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH<sub>4</sub>]Na<sub>0.5</sub>Cr<sub>x</sub>Al<sub>0.5-x</sub>(HCOO)<sub>3</sub> (x = 0, 0.025 and 0.5).","Physical chemistry chemical physics : PCCP","2018","20","34","22284","22295","10.1039/c8cp03788d","","","0.71073","MoKα","","0.0658","0.0399","","","0.0827","0.0918","","","","","","1.018","","","","has coordinates","287753","2023-11-23","09:34:45",""
"7231402","7.3678","0.0007","7.3678","0.0007","8.4912","0.0009","90","","90","","120","","399.19","0.07","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0489","0.0413","","","0.0987","0.112","","","","","","1.193","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231403","7.32804","0.00014","7.32804","0.00014","8.4964","0.00019","90","","90","","120","","395.131","0.014","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0359","0.0301","","","0.0665","0.0788","","","","","","1.249","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231404","7.33778","0.00019","7.33778","0.00019","8.4822","0.0003","90","","90","","120","","395.52","0.02","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0338","0.0272","","","0.06","0.068","","","","","","1.151","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231405","6.714","0.005","7.119","0.004","14.031","0.005","90","","89.99","0.04","90","","670.6","0.7","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Mn2 N2 O12 -","- C6 H6 Mn2 N2 O12 -","- C12 H12 Mn4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.1952","0.1402","","","0.1499","0.1631","","","","3.74","3.74","2.97","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231406","6.64","0.0019","8.4889","0.0018","7.422","0.002","90","","116.45","0.04","90","","374.6","0.2","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.088","0.0687","","","0.0798","0.0851","","","","2.38","2.38","2.14","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231407","6.68","0.003","7.097","0.003","13.944","0.005","90","","89.98","0.03","90","","661.1","0.5","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Mn2 N2 O12 -","- C6 H6 Mn2 N2 O12 -","- C12 H12 Mn4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.1947","0.135","","","0.1583","0.1706","","","","4.3","4.3","3.46","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231408","6.443","0.003","8.496","0.002","7.372","0.005","90","","115.64","0.08","90","","363.8","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.1206","0.0964","","","0.1167","0.1235","","","","3.65","3.65","3.2","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231409","6.47","0.002","8.0553","0.0008","7.263","0.002","90","","116.33","0.04","90","","339.26","0.19","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.1163","0.0896","","","0.101","0.1075","","","","2.55","2.55","2.12","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231410","6.607","0.003","8.0559","0.001","7.27","0.002","90","","116.96","0.05","90","","344.9","0.2","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.1079","0.0916","","","0.1136","0.1165","","","","3.57","3.57","3.2","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231411","6.426","0.003","8.0477","0.001","7.255","0.003","90","","116.12","0.05","90","","336.9","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.105","0.0853","","","0.0945","0.0997","","","","2.69","2.69","2.35","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231412","6.537","0.002","8.4865","0.0016","7.405","0.003","90","","116.09","0.04","90","","368.9","0.2","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.0876","0.0754","","","0.0923","0.095","","","","3.14","3.14","2.87","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231413","7.3163","0.00011","7.3163","0.00011","8.31849","0.00016","90","","90","","120","","385.619","0.011","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0354","0.0277","","","0.0629","0.077","","","","","","1.241","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231414","6.651","0.003","7.067","0.003","13.839","0.004","90","","89.96","0.03","90","","650.5","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Mn2 N2 O12 -","- C6 H6 Mn2 N2 O12 -","- C12 H12 Mn4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.2059","0.1587","","","0.1768","0.1856","","","","4.69","4.69","3.76","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231415","7.1831","0.0002","7.1831","0.0002","8.0511","0.0002","90","","90","","120","","359.757","0.017","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0379","0.0315","","","0.061","0.0668","","","","","","1.253","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231416","7.3249","0.0003","7.3249","0.0003","8.3197","0.0004","90","","90","","120","","386.58","0.03","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0324","0.0262","","","0.0578","0.0659","","","","","","1.262","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231417","7.1272","0.0003","7.1272","0.0003","8.0615","0.0003","90","","90","","120","","354.64","0.02","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0631","0.0476","","","0.0871","0.0976","","","","","","1.123","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231418","7.24917","0.00009","7.24917","0.00009","8.04612","0.00012","90","","90","","120","","366.179","0.008","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0299","0.0249","","","0.0556","0.0628","","","","","","1.221","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231419","7.28439","0.00016","7.28439","0.00016","8.3359","0.0002","90","","90","","120","","383.062","0.015","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0355","0.026","","","0.057","0.0704","","","","","","1.254","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231420","7.2211","0.0002","7.2211","0.0002","8.049","0.0003","90","","90","","120","","363.48","0.02","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0333","0.0298","","","0.0587","0.0622","","","","","","1.27","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231421","7.3044","0.00013","7.3044","0.00013","8.31833","0.00018","90","","90","","120","","384.358","0.013","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0335","0.0262","","","0.0603","0.0723","","","","","","1.258","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231422","6.8121","0.0017","8.3238","0.0009","7.3916","0.0017","90","","117.39","0.03","90","","372.14","0.17","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Fe N O6 -","- C3 H3 Fe N O6 -","- C6 H6 Fe2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.0925","0.0781","","","0.096","0.0989","","","","3.24","3.24","2.92","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231423","6.589","0.0012","7.004","0.002","13.771","0.006","90","","90","0.02","90","","635.5","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Fe2 N2 O12 -","- C6 H6 Fe2 N2 O12 -","- C12 H12 Fe4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.2025","0.1447","","","0.1689","0.1751","","","","4.78","4.78","3.59","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231424","7.2789","0.00018","7.2789","0.00018","8.0555","0.0002","90","","90","","120","","369.619","0.016","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0296","0.0249","","","0.0569","0.0625","","","","","","1.244","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231425","6.741","0.003","8.486","0.003","7.44","0.003","90","","116.87","0.05","90","","379.6","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.0816","0.066","","","0.0759","0.0792","","","","2.58","2.58","2.36","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231426","7.29055","0.00013","7.29055","0.00013","8.32778","0.00017","90","","90","","120","","383.337","0.012","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0335","0.026","","","0.0541","0.067","","","","","","1.203","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231427","7.15551","0.00017","7.15551","0.00017","8.05112","0.00017","90","","90","","120","","357","0.014","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0539","0.0395","","","0.0706","0.0858","","","","","","1.214","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231428","6.599","0.005","6.957","0.005","13.695","0.011","90","","90.19","0.07","90","","628.7","0.8","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Fe2 N2 O12 -","- C6 H6 Fe2 N2 O12 -","- C12 H12 Fe4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.2354","0.1408","","","0.1638","0.1765","","","","3.8","3.8","2.37","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231429","6.558","0.006","6.9977","0.0019","13.697","0.004","90","","90.05","0.05","90","","628.6","0.6","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Fe2 N2 O12 -","- C6 H6 Fe2 N2 O12 -","- C12 H12 Fe4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.29464","synchrotron","","0.1675","0.0883","","","0.2026","0.2461","","","","","","1.311","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231430","7.2974","0.0003","7.2974","0.0003","8.485","0.0005","90","","90","","120","","391.31","0.03","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0615","0.0482","","","0.1111","0.1271","","","","","","1.144","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231431","7.28362","0.00013","7.28362","0.00013","8.04848","0.00018","90","","90","","120","","369.776","0.012","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0366","0.0285","","","0.0588","0.0722","","","","","","1.21","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231432","6.373","0.005","8.036","0.002","7.247","0.005","90","","115.83","0.09","90","","334.1","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.1304","0.1037","","","0.1186","0.1251","","","","3.07","3.07","2.59","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231447","9.6565","0.0005","17.991","0.0009","5.8635","0.0003","90","","113.819","0.002","90","","931.9","0.08","223","2","223","2","","","","","","","","5","C 1 m 1","C -2y","8","","","","- C19 H19 N4 O Si -","- C19 H19 N4 O Si -","- C38 H38 N8 O2 Si2 -","2","0.5","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","0.71073","MoKα","","0.0837","0.0659","","","0.1423","0.1557","","","","","","1.063","","","","has coordinates,has disorder","230942","2020-10-21","18:00:00",""
"7231448","17.0182","0.0006","20.5047","0.0007","3.8678","0.0001","90","","90","","90","","1349.68","0.07","223","2","223","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C16 H11 N4 O -","- C16 H11 N4 O -","- C64 H44 N16 O4 -","4","1","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","1.54178","CuKα","","0.0472","0.0401","","","0.0925","0.0974","","","","","","1.05","","","","has coordinates","230942","2020-10-21","18:00:00",""
"7231449","11.27","0.0008","16.9544","0.0011","3.7589","0.0002","90","","96.64","0.002","90","","713.42","0.08","104","2","104","2","","","","","","","","4","C 1 m 1","C -2y","8","","","","- C18 H11 N4 O -","- C18 H11 N4 O -","- C36 H22 N8 O2 -","2","0.5","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","0.71073","MoKα","","0.0315","0.0267","","","0.0572","0.0592","","","","","","1.116","","","","has coordinates","230942","2020-10-21","18:00:00",""
"7231450","5.9346","0.0002","16.9487","0.0006","10.0933","0.0004","90","","99.999","0.002","90","","999.8","0.06","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C21 H19 N4 O Si -","- C21 H19 N4 O Si -","- C42 H38 N8 O2 Si2 -","2","0.5","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","0.71073","MoKα","","0.0476","0.0385","","","0.0885","0.093","","","","","","1.061","","","","has coordinates","230942","2020-10-21","18:00:00",""
"7231451","11.085","0.002","12.074","0.003","20.89","0.004","93.358","0.002","90.469","0.004","104.074","0.003","2706.6","1","153","2","153","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H32 N4 O3 -","- C30 H32 N4 O3 -","- C120 H128 N16 O12 -","4","2","","Wu, Jieyun; Wang, Wen; Wang, Nan; He, Juan; Deng, Guowei; Li, Zhonghui; Zhang, Xiaoling; Xiao, Hongyan; Chen, Kaixin","Structure-property analysis of julolidine-based nonlinear optical chromophores for the optimization of microscopic and macroscopic nonlinearity.","Physical chemistry chemical physics : PCCP","2018","20","36","23606","23615","10.1039/c8cp04470h","","","0.71073","MoKα","","0.0722","0.0557","","","0.1326","0.1444","","","","","","1.002","","","","has coordinates,has disorder","230940","2020-10-21","18:00:00",""
"7231471","5.6628","","5.3723","","10.9143","0.0001","90","","92.021","0.001","90","","331.831","0.003","90","2","90","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C12 H8 N4 O8 -","2","0.5","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0115","0.0107","","","0.0241","0.0244","","","","","","0.928","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231472","6.2062","0.00005","5.25334","0.00004","11.18373","0.00009","90","","105.503","0.0008","90","","351.359","0.005","90","2","90","2","","","","","","","","6","P 1 c 1","P -2yc","7","","","","- C5 H7 B Cl N O2 -","- C5 H7 B Cl N O2 -","- C10 H14 B2 Cl2 N2 O4 -","2","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0063","0.0063","","","0.0139","0.0139","","","","","","0.989","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231473","4.544","0.0001","15.2652","0.0002","20.3342","0.0002","90","","90","","90","","1410.48","0.04","90","2","90","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H14 N2 O8 -","- C14 H14 N2 O8 -","- C56 H56 N8 O32 -","4","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0215","0.0181","","","0.03","0.0307","","","","","","1.036","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231474","6.2062","0.00005","5.25334","0.00004","11.18373","0.00009","90","","105.503","0.0008","90","","351.359","0.005","90","2","90","2","","","","","","","","6","P 1 c 1","P -2yc","7","","","","- C5 H7 B Cl N O2 -","- C5 H7 B Cl N O2 -","- C10 H14 B2 Cl2 N2 O4 -","2","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0136","0.0135","","","0.0457","0.0459","","","","","","0.45","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231475","5.66357","0.00003","5.37326","0.00003","10.91612","0.00007","90","","92.0201","0.0005","90","","331.991","0.003","90","2","90","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C12 H8 N4 O8 -","2","0.5","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0296","0.0288","","","0.1033","0.1041","","","","","","1.139","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231476","4.54306","0.00006","15.2647","0.0002","20.3244","0.0003","90","","90","","90","","1409.47","0.03","90","2","90","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H14 N2 O8 -","- C14 H14 N2 O8 -","- C56 H56 N8 O32 -","4","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0382","0.0308","","","0.0796","0.0827","","","","","","1.001","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231482","5.4376","0.0002","8.0683","0.0004","17.0332","0.0009","77.328","0.003","84.635","0.003","80.612","0.003","718.02","0.06","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H28 N4 O2 S2 -","- C32 H28 N4 O2 S2 -","- C32 H28 N4 O2 S2 -","1","0.5","","Dutta, Basudeb; Datta, Joydeep; Maity, Suvendu; Sinha, Chittaranjan; Sun, Di; Ray, Partha Pratim; Mir, Mohammad Hedayetullah","Electrical property and Schottky behavior of a flexible Schiff-base compound: X-ray structure and stabilization of 1D water chain.","Physical chemistry chemical physics : PCCP","2018","20","38","24744","24749","10.1039/c8cp04569k","","","0.71073","MoKα","","0.0902","0.0552","","","0.1411","0.1625","","","","","","1.044","","","","has coordinates","230946","2020-10-21","18:00:00",""
"7231483","9.1613","0.0018","11.267","0.002","13.686","0.003","103","0.03","108.72","0.03","103.56","0.03","1229.6","0.6","293","2","293","2","","","","","","","","2","P -1","-P 1","2","","","","- C34 H26 -","- C34 H26 -","- C68 H52 -","2","1","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.0828","0.047","","","0.124","0.1399","","","","","","0.959","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231484","18.1516","0.0015","10.532","0.001","28.615","0.002","90","","90","","90","","5470.4","0.8","296","2","296","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C36 H32 O3 -","- C36 H32 O3 -","- C288 H256 O24 -","8","1","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.152","0.0598","","","0.1331","0.1757","","","","","","0.934","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231485","15.885","0.003","7.3696","0.0015","12.251","0.003","90","","109.78","0.03","90","","1349.6","0.6","296","2","296.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 O2 -","- C36 H30 O2 -","- C72 H60 O4 -","2","0.5","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.0629","0.0482","","","0.1199","0.1277","","","","","","1.08","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231486","9.024","0.0007","8.3079","0.0006","17.6624","0.0013","90","","90.015","0.002","90","","1324.16","0.17","296","2","296","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C36 H30 -","- C36 H30 -","- C72 H60 -","2","0.5","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.0748","0.0508","","","0.1276","0.1466","","","","","","1.043","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231487","28.335","0.012","5.014","0.002","19.7","0.009","90","","125.34","0.02","90","","2283.1","1.8","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C34 H20 O2 -","- C34 H20 O2 -","- C136 H80 O8 -","4","0.5","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.1408","0.0828","","","0.2307","0.2842","","","","","","0.991","","","","has coordinates,has disorder","230904","2020-10-21","18:00:00",""
"7231519","11.44","0.004","28.561","0.009","18.045","0.006","90","","107.39","0.014","90","","5626","3","240","2","240","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","'compound 1'","","- C63 H51 Cu F6 N7 O P3 -","- C63 H51 Cu F6 N7 O P3 -","- C252 H204 Cu4 F24 N28 O4 P12 -","4","1","","Zhang, Ying; Traber, Philipp; Zedler, Linda; Kupfer, Stephan; Gräfe, Stefanie; Schulz, Martin; Frey, Wolfgang; Karnahl, Michael; Dietzek, Benjamin","Cu(i) vs. Ru(ii) photosensitizers: elucidation of electron transfer processes within a series of structurally related complexes containing an extended π-system.","Physical chemistry chemical physics : PCCP","2018","20","38","24843","24857","10.1039/c8cp04595j","","","0.71073","MoKα","","0.1092","0.0508","","","0.0991","0.1108","","","","","","1.053","","","","has coordinates,has disorder","230947","2020-10-21","18:00:00",""
"7231520","12.3503","0.0018","21.56","0.003","23.198","0.004","102.835","0.013","94.635","0.012","95.324","0.012","5963.9","1.6","130","2","130","2","","","","","","","","8","P -1","-P 1","2","","'compound 2'","","- C63.25 H55.5 Cl0.5 Cu F6 N4 O1.5 P3 -","- C63.25 H55.5 Cl0.5 Cu F6 N4 O1.5 P3 -","- C253 H222 Cl2 Cu4 F24 N16 O6 P12 -","4","2","","Zhang, Ying; Traber, Philipp; Zedler, Linda; Kupfer, Stephan; Gräfe, Stefanie; Schulz, Martin; Frey, Wolfgang; Karnahl, Michael; Dietzek, Benjamin","Cu(i) vs. Ru(ii) photosensitizers: elucidation of electron transfer processes within a series of structurally related complexes containing an extended π-system.","Physical chemistry chemical physics : PCCP","2018","20","38","24843","24857","10.1039/c8cp04595j","","","1.54178","CuKα","","0.1926","0.0916","","","0.1957","0.2269","","","","","","1.05","","","","has coordinates,has disorder","230947","2020-10-21","18:00:00",""
"7231531","13.658","0.003","13.839","0.003","8.1732","0.0016","90","","100.54","0.03","90","","1518.8","0.6","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C38 H34 N4 -","- C38 H34 N4 -","- C76 H68 N8 -","2","0.5","","Nikolaou, Vasilis; Plass, Fabian; Planchat, Aurélien; Charisiadis, Asterios; Charalambidis, Georgios; Angaridis, Panagiotis A.; Kahnt, Axel; Odobel, Fabrice; Coutsolelos, Athanassios G.","Effect of the triazole ring in zinc porphyrin-fullerene dyads on the charge transfer processes in NiO-based devices.","Physical chemistry chemical physics : PCCP","2018","20","37","24477","24489","10.1039/c8cp04060e","","","0.71073","MoKα","","0.0946","0.0571","","","0.1309","0.1372","","","","","","1.159","","","","has coordinates","230901","2020-10-21","18:00:00",""
"7231584","11.5518","0.0004","6.0963","0.0002","16.7209","0.0008","90","","99.075","0.004","90","","1162.8","0.08","298","","298","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- Li4 O4 Si -","- Li4 O4 Si -","- Li56 O56 Si14 -","14","3.5","","Grasso, M. L.; Blanco, M. V.; Cova, F.; González, J A; Arneodo Larochette, P.; Gennari, F. C.","Evaluation of the formation and carbon dioxide capture by Li<sub>4</sub>SiO<sub>4</sub> using in situ synchrotron powder X-ray diffraction studies.","Physical chemistry chemical physics : PCCP","2018","20","41","26570","26579","10.1039/c8cp03611j","powder diffraction","","0.1771","synchrotron","","","","","","","","","5.6651","4.2","","","","","","","has coordinates","230906","2020-10-21","18:00:00",""
"7231668","14.552","0.003","14.684","0.003","17.328","0.004","90","","91.92","0.03","90","","3700.6","1.4","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C51 H36 N4 -","- C51 H36 N4 -","- C204 H144 N16 -","4","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.61","synchrotron","","0.0621","0.0449","","","0.1162","0.1234","","","","","","1.023","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231669","10.602","0.002","16.393","0.003","18.032","0.004","90","","102.46","0.03","90","","3060.1","1.1","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H33 N3 O -","- C40 H33 N3 O -","- C160 H132 N12 O4 -","4","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.61","synchrotron","","0.0901","0.0508","","","0.1202","0.1318","","","","","","0.921","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231670","17.931","0.004","12.546","0.003","27.155","0.005","90","","107.66","0.03","90","","5821","2","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C39 H29 N3 -","- C39 H29 N3 -","- C312 H232 N24 -","8","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.61","synchrotron","","0.0595","0.0477","","","0.1321","0.1392","","","","","","1.085","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231671","9.467","0.0019","10.183","0.002","15.829","0.003","84.16","0.03","76.29","0.03","75.31","0.03","1432.6","0.6","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C39 H29 N3 -","- C39 H29 N3 -","- C78 H58 N6 -","2","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.6","synchrotron","","0.0634","0.0458","","","0.1233","0.1306","","","","","","1.07","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231672","17.587","0.004","7.74","0.0015","21.032","0.004","90","","105.94","0.03","90","","2752.9","1.1","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C39 H27 N3 -","- C39 H27 N3 -","- C156 H108 N12 -","4","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.7","synchrotron","","0.0892","0.0628","","","0.1646","0.1795","","","","","","1.062","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231776","12.4333","0.0004","12.6007","0.0004","19.7636","0.0007","71.573","0.001","75.384","0.001","73.429","0.001","2770.42","0.16","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H71 B10 Cl12 N2 O0 -","- C33 H71 B10 Cl12 N2 -","- C66 H142 B20 Cl24 N4 -","2","1","","Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei; Aprà, Edoardo; Kerpen, Christoph; Keppner, Fabian; Schäfer, Thomas C; Deckert, Michael; Yang, Zheng; Bylaska, Eric J.; Johnson, Grant E.; Laskin, Julia; Xantheas, Sotiris S.; Wang, Xue-Bin; Finze, Maik","Properties of perhalogenated {closo-B<sub>10</sub>} and {closo-B<sub>11</sub>} multiply charged anions and a critical comparison with {closo-B<sub>12</sub>} in the gas and the condensed phase.","Physical chemistry chemical physics : PCCP","2019","21","11","5903","5915","10.1039/c8cp05313h","","","0.71073","MoKα","","0.0923","0.0704","","","0.1373","0.1506","","","","","","0.903","","","","has coordinates,has disorder","225331","2020-10-21","18:00:00",""
"7231777","12.1542","0.0008","20.4092","0.0014","23.6086","0.0016","65.996","0.001","76.12","0.001","77.167","0.001","5142.2","0.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C67 H155 B22 Cl17 N4 O -","- C67 H155 B22 Cl17 N4 O -","- C134 H310 B44 Cl34 N8 O2 -","2","1","","Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei; Aprà, Edoardo; Kerpen, Christoph; Keppner, Fabian; Schäfer, Thomas C; Deckert, Michael; Yang, Zheng; Bylaska, Eric J.; Johnson, Grant E.; Laskin, Julia; Xantheas, Sotiris S.; Wang, Xue-Bin; Finze, Maik","Properties of perhalogenated {closo-B<sub>10</sub>} and {closo-B<sub>11</sub>} multiply charged anions and a critical comparison with {closo-B<sub>12</sub>} in the gas and the condensed phase.","Physical chemistry chemical physics : PCCP","2019","21","11","5903","5915","10.1039/c8cp05313h","","","0.71073","MoKα","","0.1099","0.0688","","","0.1514","0.1635","","","","","","1.146","","","","has coordinates,has disorder","225331","2020-10-21","18:00:00",""
"7231780","25.112","0.002","18.588","0.002","12.3475","0.0013","90","","95.627","0.005","90","","5735.8","1","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C50.5 H104 F1.5 I1.5 N4 O3.49 S0.5 -","- C50.501 H104 F1.503 I1.499 N4 O3.503 S0.501 -","- C202.004 H416 F6.012 I5.996 N16 O14.012 S2.004 -","4","1","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.125","0.0736","","","0.1742","0.2049","","","","","","1.044","","","","has coordinates,has disorder","230928","2020-10-21","18:00:00",""
"7231781","25.2916","0.0014","18.5641","0.0009","12.4789","0.0007","90","","92.978","0.004","90","","5851.1","0.5","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H54 I N2 O -","- C26 H54 I N2 O -","- C208 H432 I8 N16 O8 -","8","2","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.0883","0.0585","","","0.1384","0.156","","","","","","1.041","","","","has coordinates","230928","2020-10-21","18:00:00",""
"7231782","23.7688","0.0008","9.2641","0.0003","14.0543","0.0005","90","","100.476","0.002","90","","3043.12","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H60 Cl N2 O3 -","- C27 H60 Cl N2 O3 -","- C108 H240 Cl4 N8 O12 -","4","1","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.0916","0.0675","","","0.1188","0.1258","","","","","","1.172","","","","has coordinates","230928","2020-10-21","18:00:00",""
"7231783","25.5688","0.001","18.6362","0.0007","12.5354","0.0005","90","","93.716","0.002","90","","5960.6","0.4","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C52.55 H108 F1.63 I1.46 N4 O3.63 S0.54 -","- C52.544 H108 F1.632 I1.456 N4 O3.632 S0.544 -","- C210.176 H432 F6.528 I5.824 N16 O14.528 S2.176 -","4","1","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.064","0.0517","","","0.1065","0.1117","","","","","","1.087","","","","has coordinates,has disorder","230928","2020-10-21","18:00:00",""
"7231809","15.9071","0.0006","20.7468","0.0006","15.6519","0.0006","90","","95.797","0.003","90","","5139","0.3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl N2 O4 -","- C27 H33 Cl N2 O4 -","- C216 H264 Cl8 N16 O32 -","8","2","","Leclaire, Nicolas A.; Li, Musen; Véron, Anna C; Neels, Antonia; Heier, Jakob; Reimers, Jeffrey R.; Nüesch, Frank A","Cyanine platelet single crystals: growth, crystal structure and optical spectra.","Physical chemistry chemical physics : PCCP","2018","20","46","29166","29173","10.1039/c8cp06034g","","","0.71073","MoKα","","0.0846","0.0752","","","0.2129","0.2239","","","","","","1.067","","","","has coordinates,has disorder","230927","2020-10-21","18:00:00",""
"7231866","12.5444","0.0015","13.067","0.0014","16.8159","0.0019","109.48","0.013","95.962","0.014","101.912","0.014","2497.7","0.6","293","2","293","2","","","","","","","","6","P -1","-P 1","2","(PPh4)4 (Re6S8(CN)6) (CH3CN)2","","","- C106 H86 N8 P4 Re6 S8 -","- C106 H86 N8 P4 Re6 S8 -","- C106 H86 N8 P4 Re6 S8 -","1","0.5","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","","0.71073","MoKα","","0.0519","0.0296","","","0.0514","0.0544","","","","","","0.801","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231867","14.087","0.002","14.087","0.002","10.146","0.001","90","","90","","120","","1743.7","0.4","293","","293","","","","","","","","","3","P 32","P 32","145","","","","- F4 K Tm -","- F4 K Tm -","- F72 K18 Tm18 -","18","6","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","x-ray","0.4","","","0.031","0.0301","","","0.0385","0.0386","","","","1.73","1.73","1.71","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231868","8.3599","0.0003","5.7208","0.0002","17.7679","0.0007","90","","96.344","0.001","90","","844.55","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H8 F4 I2 N2 -","- C16 H8 F4 I2 N2 -","- C32 H16 F8 I4 N4 -","2","0.5","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","","0.71073","MoKα","","0.0407","0.0321","","","0.0744","0.0791","","","","","","1.063","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231869","10.0768","0.0004","7.6435","0.0003","14.9092","0.0005","90","","93.245","0.001","90","","1146.5","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H8 F10 I2 N2 -","- C22 H8 F10 I2 N2 -","- C44 H16 F20 I4 N4 -","2","0.5","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","","0.71073","MoKα","","0.0682","0.0345","","","0.0609","0.0752","","","","","","1.038","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231870","11.1924","0.0005","7.6769","0.0002","13.6278","0.0006","90","","92.252","0.004","90","","1170.04","0.08","297","2","297","2","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- C36 H56 Cd2 N20 -","- C36 H56 Cd2 N20 -","- C36 H56 Cd2 N20 -","1","0.25","","Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Sieradzki, Adam","Temperature-dependent studies of a new two-dimensional cadmium dicyanamide framework exhibiting an unusual temperature-induced irreversible phase transition into a three-dimensional perovskite-like framework.","Physical chemistry chemical physics : PCCP","2018","20","47","29951","29958","10.1039/c8cp06190d","","x-ray","0.71073","MoKα","","0.0672","0.0427","","","0.0784","0.0888","","","","","","1.103","","","","has coordinates","230930","2020-10-21","18:00:00",""
"7231871","10.9243","0.0003","15.2819","0.0003","13.7228","0.0003","90","","93.079","0.002","90","","2287.63","0.09","119.7","0.5","119.7","0.5","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H28 Cd N10 -","- C18 H28 Cd N10 -","- C72 H112 Cd4 N40 -","4","1","","Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Sieradzki, Adam","Temperature-dependent studies of a new two-dimensional cadmium dicyanamide framework exhibiting an unusual temperature-induced irreversible phase transition into a three-dimensional perovskite-like framework.","Physical chemistry chemical physics : PCCP","2018","20","47","29951","29958","10.1039/c8cp06190d","","x-ray","0.71073","MoKα","","0.031","0.0222","","","0.0465","0.0497","","","","","","1.039","","","","has coordinates","230930","2020-10-21","18:00:00",""
"7231872","16.2757","0.0002","16.2757","0.0002","17.5837","0.0004","90","","90","","90","","4657.89","0.13","297","2","297","2","","","","","","","","4","P -4 21 c","P -4 2n","114","","","","- C18 H28 Cd N10 -","- C18 H7 Cd N10 -","- C144 H56 Cd8 N80 -","8","1","","Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Sieradzki, Adam","Temperature-dependent studies of a new two-dimensional cadmium dicyanamide framework exhibiting an unusual temperature-induced irreversible phase transition into a three-dimensional perovskite-like framework.","Physical chemistry chemical physics : PCCP","2018","20","47","29951","29958","10.1039/c8cp06190d","","","0.7107","MoKα","","0.1942","0.0797","","","0.1098","0.1387","","","","","","1.083","","","","has coordinates","230930","2020-10-21","18:00:00",""
"7231893","12.7652","0.0005","6.1962","0.0002","26.7849","0.0009","90","","91.423","0.002","90","","2117.92","0.13","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H19 N3 O2 S -","- C27 H19 N3 O2 S -","- C108 H76 N12 O8 S4 -","4","1","","Duarte, Luís Gustavo Teixeira Alves; Germino, José Carlos; Berbigier, Jônatas Faleiro; Barboza, Cristina Aparecida; Faleiros, Marcelo Meira; de Alencar Simoni, Deborah; Galante, Miguel Tayar; de Holanda, Matheus Serra; Rodembusch, Fabiano Severo; Atvars, Teresa Dib Zambon","White-light generation from all-solution-processed OLEDs using a benzothiazole-salophen derivative reactive to the ESIPT process.","Physical chemistry chemical physics : PCCP","2019","21","3","1172","1182","10.1039/c8cp06485g","","","1.54178","CuKα","","0.0548","0.0425","","","0.1083","0.1154","","","","","","1.024","","","","has coordinates","225333","2020-10-21","18:00:00",""
"7231994","18.576","0.003","18.408","0.002","9.3574","0.0013","90","","97.545","0.009","90","","3172","0.8","296","2","296","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","DUT-8(Ni)","Ni2(ndc)2dabco","","- C30 H24 N2 Ni2 O8 -","- C30 H24 N2 Ni2 O8 -","- C60 H48 N4 Ni4 O16 -","2","0.25","","Petkov, Petko St; Bon, Volodymyr; Hobday, Claire L.; Kuc, Agnieszka B.; Melix, Patrick; Kaskel, Stefan; Düren, Tina; Heine, Thomas","Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni).","Physical chemistry chemical physics : PCCP","2019","21","2","674","680","10.1039/c8cp06600k","","","0.71073","MoKα","","0.1029","0.0826","","","0.2625","0.2809","","","","","","1.151","","","","has coordinates","225326","2020-10-21","18:00:00",""
"7231995","6.8023","0.0003","7.285","0.0004","9.2846","0.0005","93.815","0.004","111.477","0.005","112.513","0.005","383.91","0.04","173","0.1","173","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C12 H12 Cu N8 O6 -","- C12 H12 Cu N8 O6 -","- C12 H12 Cu N8 O6 -","1","0.5","","Huddart, Benjamin M.; Brambleby, Jamie; Lancaster, Tom; Goddard, Paul A.; Xiao, Fan; Blundell, Stephen J.; Pratt, Francis L.; Singleton, John; Macchi, Piero; Scatena, Rebecca; Barton, Alyssa M.; Manson, Jamie L.","Magnetic order and enhanced exchange in the quasi-one-dimensional molecule-based antiferromagnet Cu(NO<sub>3</sub>)<sub>2</sub>(pyz)<sub>3</sub>.","Physical chemistry chemical physics : PCCP","2019","21","3","1014","1018","10.1039/c8cp07160h","","","0.71073","MoKα","","0.0204","0.0203","","","0.0542","0.0543","","","","","","1.103","","","","has coordinates","225332","2020-10-21","18:00:00",""
"7232004","6.1982","0.0005","24.956","0.002","10.855","0.0009","90","","97.234","0.008","90","","1665.7","0.2","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H18 N2 S -","- C21 H18 N2 S -","- C84 H72 N8 S4 -","4","1","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.0741","0.0592","","","0.142","0.1526","","","","","","1.079","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232005","10.7946","0.0007","7.794","0.0006","25.0193","0.0018","90","","96.088","0.006","90","","2093.1","0.3","180","","180","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C108 H88 N8 S4 -","4","1","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.0618","0.0425","","","0.0926","0.1056","","","","","","1.016","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232006","7.398","0.001","14.3691","0.0015","20.4895","0.0016","90","","91.329","0.008","90","","2177.5","0.4","293","2","293.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C108 H88 N8 S4 -","4","1","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.1287","0.0641","","","0.1472","0.1843","","","","","","1.005","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232007","12.2955","0.0011","13.9512","0.0011","12.4705","0.0014","90","","102.145","0.009","90","","2091.3","0.3","180","","180","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C108 H88 N8 S4 -","4","2","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.08","0.0555","","","0.1288","0.152","","","","","","1.045","","","","has coordinates,has disorder","225334","2020-10-21","18:00:00",""
"7232008","41.697","0.004","11.1157","0.0011","9.2068","0.0008","90","","93.753","0.006","90","","4258.1","0.7","293","2","293.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C216 H176 N16 S8 -","8","2","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.1337","0.0649","","","0.1275","0.1622","","","","","","1.02","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232021","21.2827","0.001","21.2827","0.001","22.0855","0.001","90","","90","","120","","8663.5","0.7","90","2","90.15","","","","","","","","","6","P 3 1 m","P 3 -2","157","","","","- C190 H62.67 Cl1.33 N2 P2 Sc6 -","- C177.333 H39.9996 N2 P1.33333 Sc6 -","- C532 H119.999 N6 P4 Sc18 -","3","0.5","","Konarev, Dmitri V.; Khasanov, Salavat S.; Shimizu, Yasuhiro; Kuzmin, Alexey V.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.","Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration.","Physical chemistry chemical physics : PCCP","2019","21","4","1645","1649","10.1039/c8cp07017b","","","0.71073","MoKα","","0.2138","0.1493","","","0.3455","0.3995","","","","","","1.455","","","","has coordinates,has disorder","225325","2020-10-21","18:00:00",""
"7232022","19.7234","0.001","19.7234","0.001","20.1242","0.0019","90","","90","","120","","6779.7","0.8","50","2","50","0.4","","","","","","","","4","P 3 1 m","P 3 -2","157","","","","- C150 H62.67 Cl1.33 P2 -","- C136.833 H39.996 P1.33333 -","- C410.5 H119.988 P4 -","3","0.5","","Konarev, Dmitri V.; Khasanov, Salavat S.; Shimizu, Yasuhiro; Kuzmin, Alexey V.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.","Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration.","Physical chemistry chemical physics : PCCP","2019","21","4","1645","1649","10.1039/c8cp07017b","","x-ray","0.71073","MoKα","","0.2053","0.1587","","","0.4081","0.4516","","","","","","1.727","","","","has coordinates,has disorder","225325","2020-10-21","18:00:00",""
"7232158","10.465","0.002","15.416","0.003","18.321","0.004","90","","103.26","0.03","90","","2876.9","1.1","113","2","113","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C37 H28 N2 O3 -","- C37 H28 N2 O3 -","- C148 H112 N8 O12 -","4","1","","Zhang, Yuecheng; Yuan, Longfei; Jia, Shang; Liu, Xiao; Zhao, Jiquan; Yin, Guohui","Dicyanovinyl substituted push-pull chromophores: effects of central C[double bond, length as m-dash]C/phenyl spacers, crystal structures and application in hydrazine sensing.","Physical chemistry chemical physics : PCCP","2019","21","6","3218","3226","10.1039/c8cp07127f","","","0.71073","MoKα","","0.0991","0.0705","","","0.1669","0.1854","","","","","","1.087","","","","has coordinates","225327","2020-10-21","18:00:00",""
"7232159","7.777","0.0016","17.853","0.004","12.949","0.003","90","","101.44","0.03","90","","1762.2","0.7","113","2","113","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H16 N2 O -","- C23 H16 N2 O -","- C92 H64 N8 O4 -","4","1","","Zhang, Yuecheng; Yuan, Longfei; Jia, Shang; Liu, Xiao; Zhao, Jiquan; Yin, Guohui","Dicyanovinyl substituted push-pull chromophores: effects of central C[double bond, length as m-dash]C/phenyl spacers, crystal structures and application in hydrazine sensing.","Physical chemistry chemical physics : PCCP","2019","21","6","3218","3226","10.1039/c8cp07127f","","","0.71073","MoKα","","0.0629","0.0441","","","0.1056","0.1167","","","","","","0.967","","","","has coordinates","225327","2020-10-21","18:00:00",""
"7232160","8.1645","0.0016","17.838","0.004","13.102","0.003","90","","104.42","0.03","90","","1848","0.7","113","2","113","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H20 N2 O -","- C23 H20 N2 O -","- C92 H80 N8 O4 -","4","1","","Zhang, Yuecheng; Yuan, Longfei; Jia, Shang; Liu, Xiao; Zhao, Jiquan; Yin, Guohui","Dicyanovinyl substituted push-pull chromophores: effects of central C[double bond, length as m-dash]C/phenyl spacers, crystal structures and application in hydrazine sensing.","Physical chemistry chemical physics : PCCP","2019","21","6","3218","3226","10.1039/c8cp07127f","","","0.71073","MoKα","","0.0809","0.0567","","","0.1294","0.1424","","","","","","1.023","","","","has coordinates","225327","2020-10-21","18:00:00",""
"7232335","11.979","0.0003","14.0236","0.0005","12.1193","0.0003","90","","104.952","0.002","90","","1966.97","0.1","294","2","294","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C20 H19 Cl Cu N4 O S -","- C20 H19 Cl Cu N4 O S -","- C80 H76 Cl4 Cu4 N16 O4 S4 -","4","1","","Santana, Vinicius T.; Cunha, Beatriz N.; Plutín, Ana M; Silveira, Rafael G.; Castellano, Eduardo E.; Batista, Alzir A.; Calvo, Rafael; Nascimento, Otaciro R.","Magnetic-field-tuned phase transition of a molecular material from the isolated-spin to the coupled-spin regime.","Physical chemistry chemical physics : PCCP","2019","21","8","4394","4407","10.1039/c8cp06719h","","x-ray","0.71073","MoKα","","0.0791","0.0656","","","0.1888","0.1973","","","","","","1.104","","","","has coordinates","225324","2020-10-21","18:00:00",""
"7232542","8.8883","0.0009","9.4264","0.0009","12.0358","0.0012","71.714","0.006","80.483","0.007","80.791","0.007","937.99","0.16","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","Para-bromobenzoyl-N'(1,10-phenanthrolin-5-yl)-thiourea","","- C20 H13 Br N4 O S -","- C20 H13 Br N4 O S -","- C40 H26 Br2 N8 O2 S2 -","2","1","","Tan, Siew San; Yanagisawa, Susumu; Inagaki, Kouji; Kassim, Mohammad B.; Morikawa, Yoshitada","Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N'-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction.","Physical chemistry chemical physics : PCCP","2019","21","15","7973","7988","10.1039/c8cp05016c","","","0.71073","MoKα","","0.076","0.038","","","0.0711","0.0822","","","","","","1.004","","","","has coordinates","225329","2020-10-21","18:00:00",""
"7232668","10.097","0.007","11.51","0.008","18.588","0.012","90","","100.972","0.017","90","","2121","2","566","2","566","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H20 N2 O -","- C28 H20 N2 O -","- C112 H80 N8 O4 -","4","1","","Neelambra, Afeefah U.; Govind, Chinju; Devassia, Tessy T.; Somashekharappa, Guruprasad M.; Karunakaran, Venugopal","Direct evidence of solvent polarity governing the intramolecular charge and energy transfer: ultrafast relaxation dynamics of push-pull fluorene derivatives.","Physical chemistry chemical physics : PCCP","2019","21","21","11087","11102","10.1039/c9cp00796b","","","0.71073","MoKα","","0.0978","0.082","","","0.1974","0.2186","","","","","","1.055","","","","has coordinates","225330","2020-10-21","18:00:00",""
"7234678","9.8556","0.0005","20.0974","0.0011","22.9588","0.0012","90","","92.578","0.002","90","","4542.9","0.4","100.15","","100.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H72 Er K O8 -","- C48 H72 Er K O8 -","- C192 H288 Er4 K4 O32 -","4","1","","Hilgar, Jeremy D.; Butts, Aaron K.; Rinehart, Jeffrey D.","A method for extending AC susceptometry to long-timescale magnetic relaxation.","Physical chemistry chemical physics : PCCP","2019","","","","","10.1039/c9cp03936h","","","1.34139","GaKα","","0.0552","0.0422","","","0.0953","0.0996","","","","","","1.061","","","","has coordinates,has disorder","219395","2020-10-21","18:00:00",""
"7234975","7.3617","0.0006","9.6029","0.0008","13.0788","0.001","76.512","0.007","76.556","0.007","71.936","0.007","841.85","0.12","223","","223","","","","","","","","","7","P -1","-P 1","2","","Li[FSA]:MP=1:0.5","","- C4 H6 F4 Li2 N2 O11 S4 -","- C4 H6 F4 Li2 N2 O11 S4 -","- C8 H12 F8 Li4 N4 O22 S8 -","2","1","","Kondou, Shinji; Thomas, Morgan L.; Mandai, Toshihiko; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide electrolytes with keto ester solvents: structural implications for ion hopping conduction in liquid electrolytes.","Physical chemistry chemical physics : PCCP","2019","21","9","5097","5105","10.1039/c9cp00425d","","","0.71073","MoKα","","0.0762","0.052","","","0.1364","0.1553","","","","","","1.1084","","","","has coordinates","223439","2020-10-21","18:00:00",""
"7234976","11.185","0.0005","10.466","0.0005","20.4745","0.0009","90","","90.679","0.004","90","","2396.62","0.19","223","2","223","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C9 H8 F12 Li2 N2 O11 S4 -","- C9 H8 F12 Li2 N2 O11 S4 -","- C36 H32 F48 Li8 N8 O44 S16 -","4","1","","Kondou, Shinji; Thomas, Morgan L.; Mandai, Toshihiko; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide electrolytes with keto ester solvents: structural implications for ion hopping conduction in liquid electrolytes.","Physical chemistry chemical physics : PCCP","2019","21","9","5097","5105","10.1039/c9cp00425d","","x-ray","0.71073","MoKα","","0.0773","0.0621","","","0.171","0.1837","","","","","","1.0606","","","","has coordinates","223439","2020-10-21","18:00:00",""
"7235237","11.9604","0.0012","12.4903","0.0014","19.9494","0.0023","90","","144.456","0.0031","90","","1732.5","0.4","225","","225","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 B2 D24 Mg O3 -","- C12 H8 B2 D24 Mg O3 -","- C48 H32 B8 D96 Mg4 O12 -","4","0.5","","Dimitrievska, Mirjana; Chong, Marina; Bowden, Mark E.; Wu, Hui; Zhou, Wei; Nayyar, Iffat; Ginovska, Bojana; Gennett, Thomas; Autrey, Tom; Jensen, Craig M.; Udovic, Terrence J.","Structural and reorientational dynamics of tetrahydroborate (BH<sub>4</sub><sup>-</sup>) and tetrahydrofuran (THF) in a Mg(BH<sub>4</sub>)<sub>2</sub>·3THF adduct: neutron-scattering characterization.","Physical chemistry chemical physics : PCCP","2019","22","1","368","378","10.1039/c9cp03311d","powder diffraction","neutron","1.5397","","","","","","","","","0.08542","","1.22","","","","","","","has coordinates","247834","2020-10-21","18:00:00",""
"7235238","12.1152","0.002","12.6233","0.0018","20.199","0.004","90","","144.992","0.004","90","","1772.2","0.6","298","","298","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 B2 D24 Mg O3 -","- C12 H8 B2 D24 Mg O3 -","- C48 H32 B8 D96 Mg4 O12 -","4","0.5","","Dimitrievska, Mirjana; Chong, Marina; Bowden, Mark E.; Wu, Hui; Zhou, Wei; Nayyar, Iffat; Ginovska, Bojana; Gennett, Thomas; Autrey, Tom; Jensen, Craig M.; Udovic, Terrence J.","Structural and reorientational dynamics of tetrahydroborate (BH<sub>4</sub><sup>-</sup>) and tetrahydrofuran (THF) in a Mg(BH<sub>4</sub>)<sub>2</sub>·3THF adduct: neutron-scattering characterization.","Physical chemistry chemical physics : PCCP","2019","22","1","368","378","10.1039/c9cp03311d","powder diffraction","neutron","1.5397","","","","","","","","","0.26762","","1.21","","","","","","","has coordinates","247834","2020-10-21","18:00:00",""
"7238275","18.4312","0.0016","18.4312","0.0016","9.3905","0.0008","90","","90","","90","","3190","0.5","293","2","293","2","","","100","","","","","5","P 4/n :2","-P 4a","85","Ni2(2,6-ndc)2(dabco)-DUT-8(Ni)","","","- C30 H24 N2 Ni2 O8 -","- C30.08 H24.16 N2 Ni2 O8 -","- C60.16 H48.32 N4 Ni4 O16 -","2","0.25","","Klein, Nicole; Herzog, Christin; Sabo, Michal; Senkovska, Irena; Getzschmann, Jürgen; Paasch, Silvia; Lohe, Martin R.; Brunner, Eike; Kaskel, Stefan","Monitoring adsorption-induced switching by (129)Xe NMR spectroscopy in a new metal-organic framework Ni(2)(2,6-ndc)(2)(dabco).","Physical chemistry chemical physics : PCCP","2010","12","37","11778","11784","10.1039/c003835k","","","0.71073","MoKα","","0.2418","0.1546","","","0.3428","0.3858","","","","","","1.094","","","","has coordinates","244104","2020-10-21","18:00:00",""
"7238374","12.051","0.002","15.155","0.003","15.989","0.006","90","","113.85","0.02","90","","2670.8","1.3","110","2","110","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1-Pentafluorophenyl-2,2,3,3,4,4,5,5,6,6-decafluorocylohexanol","1-Pentafluorophenyl-2,2,3,3,4,4,5,5,6,6-decafluorocylohexanol","","- C12 H F15 O -","- C12 H F15 O -","- C96 H8 F120 O8 -","8","2","","Trapp, Nils; Scherer, Harald; Hayes, Stuart A.; Berger, Raphael J. F.; Kütt, Agnes; Mitzel, Norbert W.; Saame, Jaan; Krossing, Ingo","The perfluorinated alcohols (F5C6)(F3C)2COH and (F5C6)(F10C5)COH: synthesis, theoretical and acidity studies, spectroscopy and structures in the solid state and the gas phase.","Physical chemistry chemical physics : PCCP","2011","13","13","6184","6191","10.1039/c0cp02596h","","","0.71073","MoKα","","0.0666","0.0476","","","0.1112","0.1212","","","","","","1.039","","","","has coordinates","244131","2020-10-21","18:00:00",""
"7239625","16.538","0.005","8.3933","0.0015","7.205","0.0018","90","","101.82","0.03","90","","978.9","0.4","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,7-bis(4-fluorophenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone","","- C26 H12 F2 N2 O4 -","- C26 H12 F2 N2 O4 -","- C52 H24 F4 N4 O8 -","2","0.5","","Komissarova, Ekaterina A.; Dominskiy, Dmitry I.; Zhulanov, Vladimir E.; Abashev, George G.; Siddiqui, Afzal; Singh, Surya P.; Sosorev, Andrey Yu; Paraschuk, Dmitry Yu","Unraveling the unusual effect of fluorination on crystal packing in an organic semiconductor.","Physical chemistry chemical physics : PCCP","2020","22","3","1665","1673","10.1039/c9cp05455c","","","0.71073","MoKα","","0.0897","0.0606","","","0.1658","0.1963","","","","","","1.054","","","","has coordinates","247835","2020-10-21","18:00:00",""
"7239786","28.1541","0.0009","7.891","0.0003","17.6912","0.0006","90","","106.211","0.001","90","","3774.1","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H18 N4 Pt -","- C24 H18 N4 Pt -","- C192 H144 N32 Pt8 -","8","2","","Föller, Jelena; Friese, Daniel H.; Riese, Stefan; Kaminski, Jeremy M.; Metz, Simon; Schmidt, David; Würthner, Frank; Lambert, Christoph; Marian, Christel M.","On the photophysical properties of Ir<sup>III</sup>, Pt<sup>II</sup>, and Pd<sup>II</sup> (phenylpyrazole) (phenyldipyrrin) complexes.","Physical chemistry chemical physics : PCCP","2020","22","6","3217","3233","10.1039/c9cp05603c","","","1.54178","CuKα","","0.0525","0.0474","","","0.0982","0.1005","","","","","","1.203","","","","has coordinates","249053","2020-10-21","18:00:00",""
"7239787","12.6868","0.0004","18.9392","0.0006","9.8058","0.0003","90","","108.94","0.001","90","","2228.55","0.12","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H20 Cl2 N4 Pd -","- C25 H20 Cl2 N4 Pd -","- C100 H80 Cl8 N16 Pd4 -","4","1","","Föller, Jelena; Friese, Daniel H.; Riese, Stefan; Kaminski, Jeremy M.; Metz, Simon; Schmidt, David; Würthner, Frank; Lambert, Christoph; Marian, Christel M.","On the photophysical properties of Ir<sup>III</sup>, Pt<sup>II</sup>, and Pd<sup>II</sup> (phenylpyrazole) (phenyldipyrrin) complexes.","Physical chemistry chemical physics : PCCP","2020","22","6","3217","3233","10.1039/c9cp05603c","","","1.54178","CuKα","","0.0348","0.0345","","","0.0932","0.0935","","","","","","1.117","","","","has coordinates","249053","2020-10-21","18:00:00",""
"7239797","5.7832","0.0005","7.7601","0.0007","12.0835","0.0011","77.499","0.002","78.664","0.002","73.377","0.002","502.02","0.08","200","","200","","","","","","","","","4","P -1","-P 1","2","","","","- C22 H18 N4 Se2 -","- C22 H18 N4 Se2 -","- C22 H18 N4 Se2 -","1","0.5","","Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.","Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.","Physical chemistry chemical physics : PCCP","2020","22","7","3817","3824","10.1039/c9cp06267j","","x-ray","0.71073","MoKα","","0.0389","0.0269","","","0.0599","0.0619","","","","","","1.01","","","","has coordinates","249055","2020-10-21","18:00:00",""
"7239798","5.7217","0.0007","14.197","0.002","25.666","0.003","90","","92.162","0.005","90","","2083.4","0.5","200","2","200","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C22 H18 N4 Se2 -","- C22 H18 N4 Se2 -","- C88 H72 N16 Se8 -","4","0.5","","Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.","Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.","Physical chemistry chemical physics : PCCP","2020","22","7","3817","3824","10.1039/c9cp06267j","","x-ray","0.71073","MoKα","","0.092","0.0467","","","0.1116","0.1266","","","","","","1.035","","","","has coordinates,has disorder","249055","2020-10-21","18:00:00",""
"7239799","6.031","0.004","16.042","0.011","8.787","0.007","90","","95.82","0.02","90","","845.8","1.1","293","2","293.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H7 N Te -","- C8 H7 N Te -","- C32 H28 N4 Te4 -","4","1","","Kumar, Vijith; Xu, Yijue; Leroy, César; Bryce, David L.","Direct investigation of chalcogen bonds by multinuclear solid-state magnetic resonance and vibrational spectroscopy.","Physical chemistry chemical physics : PCCP","2020","22","7","3817","3824","10.1039/c9cp06267j","","x-ray","0.71073","MoKα","","0.0241","0.019","","","0.041","0.0424","","","","","","1.158","","","","has coordinates,has disorder","249055","2020-10-21","18:00:00",""
"7239832","9.7503","0.0005","18.6569","0.0011","19.6036","0.0011","65.086","0.002","76.413","0.002","80.311","0.002","3134","0.3","223","2","223","2","","","","","","","","3","P -1","-P 1","2","","N,N-diphenyl-4""-(1-phenyl-1H-benzo[d]imidazole-2-yl)-[1,1':3',1""-terphenyl]-4-amine","","- C1.87 H1.35 N0.13 -","- C1.86957 H1.34783 N0.130435 -","- C172 H124 N12 -","92","46","","Kim, Min-Ji; Ahn, Mina; Shim, Jun Ho; Wee, Kyung-Ryang","Terphenyl backbone-based donor-π-acceptor dyads: geometric isomer effects on intramolecular charge transfer.","Physical chemistry chemical physics : PCCP","2020","22","6","3370","3378","10.1039/c9cp06466d","","","0.71073","MoKα","","0.1211","0.052","","","0.1122","0.1573","","","","","","1.052","","","","has coordinates","249054","2020-10-21","18:00:00",""
"7239842","14.4922","0.0003","14.2458","0.0002","15.9319","0.0003","90","","91.96","0.001","90","","3287.26","0.1","133","2","133","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H19 B F2 N2 O -","- C19 H19 B F2 N2 O -","- C152 H152 B8 F16 N16 O8 -","8","2","","Sittig, Maria; Schmidt, Benny; Görls, Helmar; Bocklitz, Thomas; Wächtler, Maria; Zechel, Stefan; Hager, Martin D.; Dietzek, Benjamin","Fluorescence upconversion by triplet-triplet annihilation in all-organic poly(methacrylate)-terpolymers.","Physical chemistry chemical physics : PCCP","2020","22","7","4072","4079","10.1039/d0cp00232a","","","0.71073","MoKα","","0.0944","0.06","","","0.1089","0.1222","","","","","","1.094","","","","has coordinates","249056","2020-10-21","18:00:00",""
"7239843","21.8579","0.0004","10.5698","0.0002","18.2672","0.0004","90","","112.645","0.001","90","","3894.98","0.14","133","2","133","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 B F2 I2 N2 O -","- C19 H17 B F2 I2 N2 O -","- C152 H136 B8 F16 I16 N16 O8 -","8","2","","Sittig, Maria; Schmidt, Benny; Görls, Helmar; Bocklitz, Thomas; Wächtler, Maria; Zechel, Stefan; Hager, Martin D.; Dietzek, Benjamin","Fluorescence upconversion by triplet-triplet annihilation in all-organic poly(methacrylate)-terpolymers.","Physical chemistry chemical physics : PCCP","2020","22","7","4072","4079","10.1039/d0cp00232a","","","0.71073","MoKα","","0.0805","0.0554","","","0.0961","0.1062","","","","","","1.132","","","","has coordinates","249056","2020-10-21","18:00:00",""
"7239881","6.0437","0.0003","11.6835","0.0006","14.5203","0.001","90","","96.343","0.007","90","","1019.02","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H16 B2 F4 N4 -","- C24 H16 B2 F4 N4 -","- C48 H32 B4 F8 N8 -","2","0.5","","Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.","Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.","Physical chemistry chemical physics : PCCP","2020","22","8","4429","4438","10.1039/c9cp06427c","","","0.71075","MoKα","","0.0367","0.0333","","","0.0866","0.089","","","","","","1.073","","","","has coordinates","249052","2020-10-21","18:00:00",""
"7239882","19.818","0.014","10.284","0.005","12.947","0.006","90","","130.539","0.007","90","","2005","2","90","2","90","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C24 H16 B2 F4 N4 -","- C24 H16 B2 F4 N4 -","- C96 H64 B8 F16 N16 -","4","0.5","","Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.","Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.","Physical chemistry chemical physics : PCCP","2020","22","8","4429","4438","10.1039/c9cp06427c","","","0.71073","MoKα","","0.0813","0.0536","","","0.1191","0.1365","","","","","","1.147","","","","has coordinates","249052","2020-10-21","18:00:00",""
"7239883","20.5","0.02","20.4","0.02","8.11","0.008","90","","95.68","","90","","3375","6","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C33.5 H22 B3 Cl F6 N6 -","- C33.498 H21.996 B3 Cl0.996 F6 N6 -","- C133.992 H87.984 B12 Cl3.984 F24 N24 -","4","1","","Mangham, Barry; Hanson-Heine, Magnus W D; Davies, E. Stephen; Wriglesworth, Alisdair; George, Michael W.; Lewis, William; Kays, Deborah L.; McMaster, Jonathan; Besley, Nicholas A.; Champness, Neil R.","Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions.","Physical chemistry chemical physics : PCCP","2020","22","8","4429","4438","10.1039/c9cp06427c","","","0.6889","synchrotron","","0.1635","0.1329","","","0.3379","0.373","","","","","","1.304","","","","has coordinates,has disorder","249052","2020-10-21","18:00:00",""
"7239997","11.244","0.003","12.415","0.003","32.461","0.009","90","","92.071","0.005","90","","4528","2","173","2","173.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C96 H108 Ni6 S12 -","- C96 H108 Ni6 S12 -","- C192 H216 Ni12 S24 -","2","0.5","","Pembere, Anthony M. S.; Cui, Chaonan; Anumula, Rajini; Wu, Haiming; An, Pan; Liang, Tongling; Luo, Zhixun","Correction: A hexagonal Ni<sub>6</sub> cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde.","Physical chemistry chemical physics : PCCP","2020","22","10","6010","6010","10.1039/d0cp90052d","","","0.71073","MoKα","","0.0572","0.0498","","","0.0836","0.0872","","","","","","1.126","","","","has coordinates","257929","2020-10-21","18:00:00",""
"7240068","9.7525","0.0003","20.6661","0.0006","6.358","0.0002","90","","90","","90","","1281.43","0.07","293","","293","","","","101","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.71073","MoKα","","0.0516","0.0218","","0.0788","0.0492","0.0788","","","","","","0.6939","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240069","9.7361","0.0008","20.626","0.013","6.3029","0.0007","90","","90","","90","","1265.7","0.8","293","","293","","","","160000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0348","0.0348","","0.0872","0.0872","0.0872","","","","","","1.0603","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240070","9.6689","0.0007","20.509","0.011","6.1816","0.0005","90","","90","","90","","1225.8","0.7","293","","293","","","","580000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0198","0.0198","","0.051","0.051","0.051","","","","","","0.9958","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240071","9.7551","0.0008","20.661","0.014","6.334","0.0007","90","","90","","90","","1276.6","0.9","293","","293","","","","110000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0351","0.0351","","0.0834","0.0834","0.0834","","","","","","1.166","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240072","9.7115","0.0008","20.57","0.013","6.2627","0.0007","90","","90","","90","","1251.1","0.8","293","","293","","","","290000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0266","0.0266","","0.0666","0.0666","0.0666","","","","","","0.9557","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240073","9.6376","0.0008","20.354","0.014","6.0986","0.0006","90","","90","","90","","1196.3","0.8","293","","293","","","","1030000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0332","0.0332","","0.0828","0.0828","0.0828","","","","","","0.9058","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240074","9.6249","0.0011","20.271","0.019","5.9805","0.001","90","","90","","90","","1166.8","1.1","293","","293","","","","1470000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0692","0.0692","","0.1547","0.1547","0.1547","","","","","","1.1468","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240075","9.5805","0.0009","20.129","0.016","5.8077","0.0009","90","","90","","90","","1120","0.9","293","","293","","","","2380000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0834","0.0834","","0.1883","0.1883","0.1883","","","","","","1.1635","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240076","9.5883","0.0009","20.186","0.015","5.8532","0.0009","90","","90","","90","","1132.9","0.9","293","","293","","","","1980000","","","","","5","I b a m","-I 2 2c","72","","","","- C12 H10 N4 O4 Pt -","- C12 H10 N4 O4 Pt -","- C48 H40 N16 O16 Pt4 -","4","0.25","","Benjamin, Helen; Richardson, Jonathan G.; Moggach, Stephen A.; Afanasjevs, Sergejs; Warren, Lisette; Warren, Mark R.; Allan, David R.; Morrison, Carole A.; Kamenev, Konstantin V.; Robertson, Neil","Pressure-induced non-innocence in bis(1,2-dionedioximato)Pt(ii) complexes: an experimental and theoretical study of their insulator-metal transitions.","Physical chemistry chemical physics : PCCP","2020","22","12","6677","6689","10.1039/c9cp06749c","","","0.4859","synchrotron","","0.0747","0.0747","","0.1705","0.1705","0.1705","","","","","","1.0492","","","","has coordinates","250377","2020-10-21","18:00:00",""
"7240097","16","0.002","6.7252","0.0009","30.665","0.004","90","","98.08","0.01","90","","3266.9","0.7","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 N2 O3 -","- C19 H20 N2 O3 -","- C152 H160 N16 O24 -","8","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54178","CuKα","","0.1769","0.07","","","0.139","0.1832","","","","","","1.016","","","","has coordinates","250378","2020-10-21","18:00:00",""
"7240098","8.949","0.005","21.987","0.006","8.156","0.004","90","","103.14","0.04","90","","1562.8","1.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H21 N3 O -","- C17 H21 N3 O -","- C68 H84 N12 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.0743","0.0517","","","0.1309","0.1459","","","","","","1.016","","","","has coordinates,has disorder","250378","2020-10-21","18:00:00",""
"7240099","14.488","0.008","6.787","0.002","16.457","0.008","90","","98.99","0.05","90","","1598.3","1.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H19 N3 O -","- C18 H19 N3 O -","- C72 H76 N12 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1829","0.0616","","","0.1171","0.1586","","","","","","1","","","","has coordinates","250378","2020-10-21","18:00:00",""
"7240100","4.875","0.004","13.717","0.017","14.116","0.011","112.92","0.09","96.63","0.08","92.67","0.11","859.3","1.6","274","2","274","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H18 N4 O -","- C19 H18 N4 O -","- C38 H36 N8 O2 -","2","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1238","0.0608","","","0.115","0.1383","","","","","","1.037","","","","has coordinates,has disorder","250378","2020-10-21","18:00:00",""
"7240101","7.175","0.003","14.95","0.008","13.418","0.012","90","","95.31","0.03","90","","1433.1","1.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C15 H18 N4 O -","- C15 H18 N4 O -","- C60 H72 N16 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1043","0.0588","","","0.1132","0.1292","","","","","","1.053","","","","has coordinates,has disorder","250378","2020-10-21","18:00:00",""
"7240102","8.499","0.006","8.283","0.006","23.92","0.02","90","","94.86","0.03","90","","1678","2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H18 N4 O -","- C19 H18 N4 O -","- C76 H72 N16 O4 -","4","1","","Barboza, Cristina A.; Gawrys, Pawel; Banasiewicz, Marzena; Suwinska, Kinga; Sobolewski, Andrzej L.","Photophysical transformations induced by chemical substitution to salicylaldimines.","Physical chemistry chemical physics : PCCP","2020","22","12","6698","6705","10.1039/d0cp00110d","","","1.54184","CuKα","","0.1489","0.0868","","","0.1595","0.1848","","","","","","1.087","","","","has coordinates","250378","2020-10-21","18:00:00",""
"7240162","11.29376","0.00013","7.62235","0.00009","6.81817","0.00008","90","","90","","90","","586.942","0.012","298","","298","","","","","","","","","4","P n m a","-P 2ac 2n","62","Ammine_Magnesium_Borohydride","","","- B2 H11 Mg N -","- B2 H11 Mg N -","- B8 H44 Mg4 N4 -","4","0.5","","Yan, Yigang; Dononelli, Wilke; Jørgensen, Mathias; Grinderslev, Jakob B.; Lee, Young-Su; Cho, Young Whan; Černý, Radovan; Hammer, Bjørk; Jensen, Torben R.","The mechanism of Mg<sup>2+</sup> conduction in ammine magnesium borohydride promoted by a neutral molecule.","Physical chemistry chemical physics : PCCP","2020","22","17","9204","9209","10.1039/d0cp00158a","powder diffraction","","","Synchrotron","","","","","","","","","5.4605","12.5","","","","","","","has coordinates","253994","2020-10-21","18:00:00",""
"7240163","7.9785","0.0003","12.9974","0.0005","15.954","0.0006","90","","90.022","0.004","90","","1654.43","0.11","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Tris(2,4-pentanedionato-O,O')-vanadium(iii)","","- C15 H21 O6 V -","- C15 H21 O6 V -","- C60 H84 O24 V4 -","4","1","","Andersen, Anders B. A.; Pyykkönen, Ari; Jensen, Hans Jørgen Aa; McKee, Vickie; Vaara, Juha; Nielsen, Ulla Gro","Remarkable reversal of <sup>13</sup>C-NMR assignment in d<sup>1</sup>, d<sup>2</sup> compared to d<sup>8</sup>, d<sup>9</sup> acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations.","Physical chemistry chemical physics : PCCP","2020","22","15","8048","8059","10.1039/d0cp00980f","","x-ray","1.54184","CuKα","","0.0474","0.0465","","","0.1274","0.1291","","","","","","1.064","","","","has coordinates","251738","2020-10-21","18:00:00",""
"7240214","7.9995","0.0003","14.2069","0.0006","21.3942","0.0009","90","","100.552","0.004","90","","2390.29","0.17","293.15","","293.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C31 H28 N2 O2 -","- C31 H28 N2 O2 -","- C124 H112 N8 O8 -","4","1","","Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Banasiewicz, Marzena; Guńka, Piotr A; Toman, Petr; Kozankiewicz, Boleslaw; Wiosna-Salyga, Gabriela; Pron, Adam","Effect of the substituent position on the electrochemical, optical and structural properties of donor-acceptor type acridone derivatives.","Physical chemistry chemical physics : PCCP","2020","22","16","8522","8534","10.1039/d0cp00521e","","x-ray","0.71073","MoKα","","0.0762","0.0494","","","0.1291","0.1452","","","","","","1.023","","","","has coordinates","251737","2020-10-21","18:00:00",""
"7240215","9.3283","0.0007","10.2674","0.0008","13.0289","0.0009","79.338","0.006","87.728","0.006","73.749","0.007","1177.23","0.16","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H28 N2 O2 -","- C31 H28 N2 O2 -","- C62 H56 N4 O4 -","2","1","","Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Banasiewicz, Marzena; Guńka, Piotr A; Toman, Petr; Kozankiewicz, Boleslaw; Wiosna-Salyga, Gabriela; Pron, Adam","Effect of the substituent position on the electrochemical, optical and structural properties of donor-acceptor type acridone derivatives.","Physical chemistry chemical physics : PCCP","2020","22","16","8522","8534","10.1039/d0cp00521e","","x-ray","0.71073","MoKα","","0.0951","0.0512","","","0.1261","0.1545","","","","","","1.011","","","","has coordinates","251737","2020-10-21","18:00:00",""
"7240216","12.0942","0.0009","14.502","0.0009","28.554","0.002","90","","90.589","0.007","90","","5007.8","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C31 H28 N2 O2 -","- C31 H28 N2 O2 -","- C248 H224 N16 O16 -","8","2","","Kulszewicz-Bajer, Irena; Zagorska, Malgorzata; Banasiewicz, Marzena; Guńka, Piotr A; Toman, Petr; Kozankiewicz, Boleslaw; Wiosna-Salyga, Gabriela; Pron, Adam","Effect of the substituent position on the electrochemical, optical and structural properties of donor-acceptor type acridone derivatives.","Physical chemistry chemical physics : PCCP","2020","22","16","8522","8534","10.1039/d0cp00521e","","x-ray","0.71073","MoKα","","0.1862","0.0883","","","0.2589","0.3318","","","","","","1.005","","","","has coordinates","251737","2020-10-21","18:00:00",""
"7240335","20.337","0.003","10.3082","0.0006","19.214","0.002","90","","94.041","0.011","90","","4018","0.8","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C29 H30 Cu F18 N2 O6 -","- C29 H30 Cu F18 N2 O6 -","- C116 H120 Cu4 F72 N8 O24 -","4","1","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of Cu<sup>II</sup>, Co<sup>II</sup>, and Ni<sup>II</sup>-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.1739","0.0891","","","0.2499","0.3279","","","","","","1.028","","","","has coordinates","253996","2020-10-21","18:00:00",""
"7240336","10.0639","0.0011","19.418","0.002","34.924","0.004","90","","90","","90","","6824.9","1.3","170","2","170.15","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C25 H22 Cu F18 N2 O6 -","- C25 H22 Cu F18 N2 O6 -","- C200 H176 Cu8 F144 N16 O48 -","8","1","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of Cu<sup>II</sup>, Co<sup>II</sup>, and Ni<sup>II</sup>-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.0582","0.0539","","","0.1313","0.1339","","","","","","1.104","","","","has coordinates,has disorder","253996","2020-10-21","18:00:00",""
"7240337","105.18","0.02","14.433","0.003","20.46","0.005","90","","101.531","0.011","90","","30433","11","170","2","170","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C29 H30 F18 N2 Ni O6 -","- C29 H30 F18 N2 Ni O6 -","- C928 H960 F576 N64 Ni32 O192 -","32","4","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of Cu<sup>II</sup>, Co<sup>II</sup>, and Ni<sup>II</sup>-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.1581","0.0969","","","0.2742","0.3297","","","","","","1.036","","","","has coordinates,has disorder","253996","2020-10-21","18:00:00",""
"7240338","107.271","0.005","14.8819","0.0007","20.6549","0.0009","90","","100.871","0.002","90","","32382","3","271","2","271","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C29 H30 Co F18 N2 O6 -","- C29 H30 Co F18 N2 O6 -","- C928 H960 Co32 F576 N64 O192 -","32","4","","Zhao, Chenxuan; Lu, Guodong; Yao, Jia; Li, Haoran","Structural and electronic properties of Cu<sup>II</sup>, Co<sup>II</sup>, and Ni<sup>II</sup>-containing chelate-based ionic liquids.","Physical chemistry chemical physics : PCCP","2020","22","20","11417","11430","10.1039/d0cp00024h","","","0.71073","MoKα","","0.1426","0.1004","","","0.2381","0.263","","","","","","0.982","","","","has coordinates,has disorder","253996","2020-10-21","18:00:00",""
"7240348","8.8174","0.0005","10.8226","0.0008","15.236","0.0012","99.763","0.007","100.739","0.005","96.909","0.005","1390.35","0.18","293","2","293","2","","","","","","","","7","P -1","-P 1","2","4-bromobenzoate-tin-tetraiodoporphrin","","","- C58 H32 Br2 I4 N4 O4 Sn -","- C58 H32 Br2 I4 N4 O4 Sn -","- C58 H32 Br2 I4 N4 O4 Sn -","1","0.5","","Rani, Jyoti; Grover, Vratta; Dhamija, Swati; Titi, Hatem M.; Patra, Ranjan","Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.","Physical chemistry chemical physics : PCCP","2020","22","20","11558","11566","10.1039/d0cp00351d","","","0.71073","MoKα","","0.0941","0.0575","","","0.1512","0.1669","","","","","","1.052","","","","has coordinates,has disorder","253997","2020-10-21","18:00:00",""
"7240349","9.753","0.0002","10.7232","0.0002","15.0866","0.0003","99.562","0.001","103.457","0.002","93.415","0.002","1505.21","0.05","293","2","293","2","","","","","","","","7","P -1","-P 1","2","4-Chlorobenzoate-tin-tetraiodoporphrin","","","- C58 H32 Cl2 I4 N4 O4 Sn -","- C58 H32 Cl2 I4 N4 O4 Sn -","- C58 H32 Cl2 I4 N4 O4 Sn -","1","0.5","","Rani, Jyoti; Grover, Vratta; Dhamija, Swati; Titi, Hatem M.; Patra, Ranjan","Computational insight into the halogen bonded self-assembly of hexa-coordinated metalloporphyrins.","Physical chemistry chemical physics : PCCP","2020","22","20","11558","11566","10.1039/d0cp00351d","","","0.71073","MoKα","","0.0517","0.0433","","","0.1155","0.1211","","","","","","1.078","","","","has coordinates","253997","2020-10-21","18:00:00",""
"7240350","10.0767","0.0001","20.4313","0.0001","13.8429","0.0001","90","","109.817","0.001","90","","2681.2","0.04","120","","120","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C36 H27 Bi -","- C36 H27 Bi -","- C144 H108 Bi4 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","1.54184","CuKα","","0.0269","0.0235","","","0.0568","0.0586","","","","","","1.082","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240351","15.1772","0.0005","6.7889","0.0003","19.209","0.0007","90","","99.773","0.003","90","","1950.51","0.13","100","","100","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H21 Bi -","- C25 H21 Bi -","- C100 H84 Bi4 -","4","2","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","1.54184","CuKα","","0.0591","0.0533","","","0.1422","0.1489","","","","","","1.092","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240352","9.3194","0.0009","9.6034","0.0009","12.8339","0.0012","108.743","0.003","99.713","0.003","103.712","0.003","1018.57","0.17","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H19 Bi I -","- C24 H19 Bi I -","- C48 H38 Bi2 I2 -","2","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0545","0.0526","","","0.1411","0.1427","","","","","","1.087","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240353","9.4889","0.0009","9.9731","0.0009","14.6288","0.0013","102.42","0.003","93.506","0.003","92.701","0.003","1346.9","0.2","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H18 Bi2 I4 -","- C24 H18 Bi2 I4 -","- C48 H36 Bi4 I8 -","2","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0253","0.0241","","","0.0601","0.0609","","","","","","1.131","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240354","7.5467","0.0005","9.2977","0.0005","18.6372","0.0012","90","","94.936","0.006","90","","1302.87","0.14","293","7","293","7","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H9 Bi Br2 -","- C12 H9 Bi Br2 -","- C48 H36 Bi4 Br8 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0536","0.039","","","0.0936","0.103","","","","","","1.076","","","","has coordinates,has disorder","253998","2020-10-21","18:00:00",""
"7240355","10.0086","0.0007","20.2781","0.0014","13.7772","0.001","90","","109.442","0.002","90","","2636.7","0.3","100","","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C36 H27 Sb -","- C36 H27 Sb -","- C144 H108 Sb4 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0205","0.0187","","","0.0469","0.0481","","","","","","1.045","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240356","9.9115","0.0007","15.7922","0.0009","13.3369","0.0008","90","","107.717","0.007","90","","1988.5","0.2","115.7","1","115.7","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H18 Bi Br -","- C24 H18 Bi Br -","- C96 H72 Bi4 Br4 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0447","0.031","","","0.0624","0.0675","","","","","","1.041","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240357","7.6237","0.0007","9.0462","0.0008","17.654","0.0017","90","","90","","90","","1217.52","0.19","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C12 H9 Bi Cl2 -","- C12 H9 Bi Cl2 -","- C48 H36 Bi4 Cl8 -","4","1","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","0.71073","MoKα","","0.0224","0.0204","","","0.0449","0.0457","","","","","","0.818","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240358","9.9371","0.0003","11.3295","0.0004","17.9137","0.0006","78.588","0.001","86.69","0.001","78.695","0.001","1938.16","0.11","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H18 Bi Cl -","- C24 H18 Bi Cl -","- C96 H72 Bi4 Cl4 -","4","2","","Fritzsche, Ana-Maria; Scholz, Sebastian; Krasowska, Małgorzata; Bhattacharyya, Kalishankar; Toma, Ana Maria; Silvestru, Cristian; Korb, Marcus; Rüffer, Tobias; Lang, Heinrich; Auer, Alexander A.; Mehring, Michael","Evaluation of bismuth-based dispersion energy donors - synthesis, structure and theoretical study of 2-biphenylbismuth(iii) derivatives.","Physical chemistry chemical physics : PCCP","2020","22","18","10189","10211","10.1039/c9cp06924k","","","1.54178","CuKα","","0.0222","0.021","","","0.0521","0.0528","","","","","","1.09","","","","has coordinates","253998","2020-10-21","18:00:00",""
"7240475","11.8146","0.0005","12.7494","0.0006","12.7733","0.0006","74.285","0.002","63.823","0.002","83.926","0.002","1661.94","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H35 Au N P S -","- C42 H35 Au N P S -","- C84 H70 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0402","0.0262","","","0.0462","0.0496","","","","","","1.019","","","","has coordinates","254000","2020-10-21","18:00:00",""
"7240476","12.571","0.0008","12.7256","0.0008","13.7715","0.0009","104.775","0.002","104.891","0.002","111.277","0.002","1829.6","0.2","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H53 Au N P S -","- C42 H53 Au N P S -","- C84 H106 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0268","0.0215","","","0.0446","0.0463","","","","","","1.136","","","","has coordinates","254000","2020-10-21","18:00:00",""
"7240477","14.8591","0.0008","15.918","0.0008","24.8004","0.0014","91.478","0.002","98.399","0.002","114.388","0.002","5261.1","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C59.61 H67.34 Au N3 S -","- C59.61 H67.34 Au N3 S -","- C238.44 H269.36 Au4 N12 S4 -","4","2","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.054","0.0346","","","0.0871","0.0948","","","","","","1.042","","","","has coordinates,has disorder","254000","2020-10-21","18:00:00",""
"7240483","18.0015","0.0014","18.7263","0.0015","18.8837","0.0016","90","","90","","90","","6365.7","0.9","150","2","150","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","[4-(2-fluorphenoxy)phenyl]triphenylphosphonium bistriflimide","","- C32 H23 F7 N O5 P S2 -","- C32 H23 F7 N O5 P S2 -","- C256 H184 F56 N8 O40 P8 S16 -","8","1","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","0.71073","MoKα","","0.0827","0.0579","","","0.1578","0.1854","","","","","","1.046","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240484","18.1884","0.0008","9.1975","0.0004","18.6788","0.0007","90","","90","","90","","3124.7","0.2","150","2","150","2","","","","","","","","7","P c a 21","P 2c -2ac","29","","(4-phenoxyphenyl)triphenylphosphonium bistriflimide","","- C32 H24 F6 N O5 P S2 -","- C32 H24 F6 N O5 P S2 -","- C128 H96 F24 N4 O20 P4 S8 -","4","1","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","1.54178","CuKα","","0.0313","0.0303","","","0.0805","0.0813","","","","","","1.092","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240485","9.5981","0.0008","13.6324","0.0011","22.2398","0.0018","102.938","0.003","92.159","0.003","109.211","0.003","2658.5","0.4","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","(4-fluorphenyl)triphenylphosphonium bistriflimide","","- C26 H19 F7 N O4 P S2 -","- C26 H19.0005 F6.9995 N O4 P S2 -","- C104 H76.002 F27.998 N4 O16 P4 S8 -","4","2","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","0.71073","MoKα","","0.0633","0.044","","","0.1172","0.1276","","","","","","1.035","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240486","18.0534","0.0013","19.0695","0.0014","20.2712","0.0015","90","","114.239","0.003","90","","6363.5","0.8","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","[4-(3-fluorphenoxy)phenyl]triphenylphosphonium bistriflimide","","- C32 H23 F7 N O5 P S2 -","- C32 H23 F7 N O5 P S2 -","- C256 H184 F56 N8 O40 P8 S16 -","8","2","","Rabideau, Brooks D.; Soltani, Mohammad; Parker, Rome A.; Siu, Benjamin; Salter, E. Alan; Wierzbicki, Andrzej; West, Kevin N.; Davis, Jr, James H","Tuning the melting point of selected ionic liquids through adjustment of the cation's dipole moment.","Physical chemistry chemical physics : PCCP","2020","22","21","12301","12311","10.1039/d0cp01214a","","","0.71073","MoKα","","0.0955","0.0534","","","0.1333","0.145","","","","","","1.021","","","","has coordinates,has disorder","253999","2020-10-21","18:00:00",""
"7240623","9.8122","0.0006","20.4453","0.0011","15.9721","0.0008","90","","104.283","0.002","90","","3105.2","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 O15 Th -","- C27 H25 N7 O15 Th -","- C108 H100 N28 O60 Th4 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0399","0.0251","","","0.0629","0.0755","","","","","","1.096","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240624","9.8225","0.0008","20.3779","0.0015","15.9018","0.0012","90","","104.149","0.003","90","","3086.4","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 O15 U -","- C27 H25 N7 O15 U -","- C108 H100 N28 O60 U4 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0202","0.0168","","","0.0426","0.0446","","","","","","0.987","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240625","9.8352","0.0004","20.3151","0.0009","15.8431","0.0007","90","","103.807","0.001","90","","3074","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 Np O15 -","- C27 H25 N7 Np O15 -","- C108 H100 N28 Np4 O60 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0277","0.02","","","0.0432","0.0501","","","","","","1.138","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240626","9.8486","0.0004","20.3166","0.0008","15.8306","0.0006","90","","103.965","0.001","90","","3073.9","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H25 N7 O15 Pu -","- C27 H25 N7 O15 Pu -","- C108 H100 N28 O60 Pu4 -","4","1","","Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène","Crystallographic structure and crystal field parameters in the [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np, Pu.","Physical chemistry chemical physics : PCCP","2020","22","25","14293","14308","10.1039/d0cp02137g","","","0.71073","MoKα","","0.0194","0.0184","","","0.0531","0.0544","","","","","","0.958","","","","has coordinates","253995","2020-10-21","18:00:00",""
"7240678","5.2044","0.0002","14.896","0.0007","25.4784","0.001","90","","90","","90","","1975.21","0.14","293","2","293.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","DL-Phe-NTA","","- C10 H9 N O2 S -","- C10 H9 N O2 S -","- C80 H72 N8 O16 S8 -","8","2","","Bai, Tianwen; Shen, Bo; Cai, Da; Luo, Yifan; Zhou, Peng; Xia, Jingya; Zheng, Botuo; Zhang, Ke; Xie, Rongze; Ni, Xufeng; Xu, Maosheng; Ling, Jun; Sun, Jihong","Understanding ring-closing and racemization to prepare α-amino acid NCA and NTA monomers: a DFT study.","Physical chemistry chemical physics : PCCP","2020","22","26","14868","14874","10.1039/d0cp01174f","","","0.71073","MoKα","","0.0375","0.0315","","","0.0721","0.075","","","","","","1.03","","","","has coordinates","255106","2020-10-21","18:00:00",""
"7240826","10.5754","0.0005","14.0285","0.0007","14.1291","0.0009","106.091","0.002","98.004","0.002","106.36","0.0017","1878.03","0.18","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H53 Au N P S -","- C44 H53 Au N P S -","- C88 H106 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.055","0.034","","","0.0686","0.0737","","","","","","1.04","","","","has coordinates","253764","2020-10-21","18:00:00",""
"7240827","8.7524","0.0004","13.692","0.0006","16.4993","0.0008","114.397","0.0015","90.4473","0.0018","103.778","0.0016","1736.22","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C44 H35 Au N P S -","- C44 H35 Au N P S -","- C88 H70 Au2 N2 P2 S2 -","2","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0552","0.0316","","","0.052","0.0575","","","","","","1.015","","","","has coordinates","253764","2020-10-21","18:00:00",""
"7240828","15.0586","0.0005","17.686","0.0007","19.2675","0.0008","90","","90","","90","","5131.4","0.3","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C53.78 H57.57 Au Cl1.57 N3 S -","- C53.784 H57.568 Au Cl1.568 N3 S -","- C215.136 H230.272 Au4 Cl6.272 N12 S4 -","4","1","","Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.","Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.","Physical chemistry chemical physics : PCCP","2020","22","21","11915","11927","10.1039/d0cp01539c","","","0.71073","MoKα","","0.0614","0.0321","","","0.0517","0.0565","","","","","","0.951","","","","has coordinates,has disorder","253764","2020-10-21","18:00:00",""
"7240937","8.97809","0.00014","8.97809","0.00014","6.4585","0.0003","90","","90","","90","","520.59","0.03","293","","293","","","","101","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","","1.54178","CuKα","","0.0597","0.0556","","0.0885","0.0885","0.0885","","","","","","1.1324","","","","has coordinates","258985","2020-11-06","13:19:11",""
"7240938","8.7712","0.0008","8.7712","0.0008","6.2436","0.0009","90","","90","","90","","480.34","0.09","293","","293","","","","1960000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0945","0.089","","0.2338","0.2159","0.2239","","","","","","0.9959","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240939","8.9435","0.0005","8.9435","0.0005","6.4253","0.0007","90","","90","","90","","513.94","0.07","293","","293","","","","375000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0403","0.0394","","0.0976","0.0968","0.0867","","","","","","0.9719","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240940","8.7949","0.0006","8.7949","0.0006","6.273","0.0008","90","","90","","90","","485.22","0.08","293","","293","","","","1650000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1056","0.1014","","0.2524","0.2364","0.2382","","","","","","1.0329","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240941","8.7425","0.0007","8.7425","0.0007","6.2161","0.0008","90","","90","","90","","475.1","0.08","293","","293","","","","2280000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1009","0.095","","0.2556","0.2345","0.2414","","","","","","0.986","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240942","8.8591","0.0006","8.8591","0.0006","6.3339","0.0008","90","","90","","90","","497.11","0.08","293","","293","","","","1060000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1277","0.1252","","0.3119","0.3035","0.2508","","","","","","1.0903","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240943","8.8963","0.0004","8.8963","0.0004","6.3753","0.0006","90","","90","","90","","504.57","0.06","293","","293","","","","740000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1136","0.1106","","0.2741","0.2657","0.2321","","","","","","0.9962","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240944","8.722","0.0011","8.722","0.0011","6.1933","0.0011","90","","90","","90","","471.14","0.12","293","","293","","","","2710000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0937","0.0871","","0.2254","0.208","0.2165","","","","","","1.0377","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240945","8.6076","0.0014","8.6076","0.0014","6.0602","0.0017","90","","90","","90","","449","0.16","293","","293","","","","4620000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0974","0.0861","","0.2746","0.2412","0.2746","","","","","","1.1104","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240946","8.6538","0.001","8.6538","0.001","6.122","0.0012","90","","90","","90","","458.47","0.12","293","","293","","","","3730000","","","","","4","P 4/m n c","-P 4 2n","128","","","","- Cl4 H12 N4 Pt2 -","- Cl4 H12 N4 Pt2 -","- Cl8 H24 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.1185","0.1095","","0.2961","0.2683","0.2895","","","","","","1.2444","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240947","10.3266","0.0008","10.3266","0.0008","6.4805","0.001","90","","90","","90","","691.07","0.13","293","","293","","","","250000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0919","0.0564","","0.3066","0.1675","0.1815","","","","","","0.8304","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240948","10.3078","0.0008","10.3078","0.0008","6.4712","0.001","90","","90","","90","","687.57","0.13","293","","293","","","","250000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0724","0.05","","0.2647","0.2053","0.1305","","","","","","0.9742","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240949","10.35151","0.00012","10.35151","0.00012","6.4977","0.0002","90","","90","","90","","696.25","0.02","293","","293","","","","101","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","","1.54178","CuKα","","0.0578","0.0501","","0.1428","0.1243","0.1428","","","","","","0.9642","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240950","10.1452","0.0013","10.1452","0.0013","6.3581","0.0011","90","","90","","90","","654.41","0.16","293","","293","","","","1230000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0614","0.046","","0.1972","0.1856","0.1295","","","","","","1.0129","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240951","10.0908","0.0014","10.0908","0.0014","6.3306","0.0017","90","","90","","90","","644.6","0.2","293","","293","","","","1610000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0756","0.0573","","0.231","0.2185","0.1481","","","","","","0.9901","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240952","10.056","0.002","10.056","0.002","6.32","0.003","90","","90","","90","","639.1","0.4","293","","293","","","","1920000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.0847","0.0517","","0.2131","0.1301","0.1517","","","","","","0.9801","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240953","10.1964","0.0007","10.1964","0.0007","6.3876","0.0009","90","","90","","90","","664.1","0.11","293","","293","","","","920000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.046","0.0317","","0.0971","0.0836","0.0971","","","","","","1.0234","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240954","10.2482","0.0007","10.2482","0.0007","6.4309","0.0009","90","","90","","90","","675.41","0.11","293","","293","","","","580000","","","","","5","P 4/m n c","-P 4 2n","128","","","","- C4 H20 Cl4 N4 Pt2 -","- C4 H20 Cl4 N4 Pt2 -","- C8 H40 Cl8 N8 Pt4 -","2","0.125","","Richardson, Jonathan G.; Benjamin, Helen; Moggach, Stephen A.; Warren, Lisette R.; Warren, Mark R.; Allan, David R.; Saunders, Lucy K.; Morrison, Carole A.; Robertson, Neil","Probing the structural and electronic response of Magnus green salt compounds [Pt(NH<sub>2</sub>R)<sub>4</sub>][PtCl<sub>4</sub>] (R = H, CH<sub>3</sub>) to pressure.","Physical chemistry chemical physics : PCCP","2020","22","31","17668","17676","10.1039/d0cp03280h","","x-ray","0.4859","synchrotron","","0.078","0.0574","","0.243","0.1735","0.202","","","","","","0.9624","","","","has coordinates","258985","2020-11-06","13:19:12",""
"7240975","8.4001","0.0004","27.6987","0.0014","7.49","0.0004","90","","99.621","0.002","90","","1718.2","0.15","283","2","283","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C23 H15 N3 -","- C23 H15 N3 -","- C92 H60 N12 -","4","1","","Liu, Yan; Li, Aisen; Ma, Zhimin; Xu, Weiqing; Ma, Zhiyong; Jia, Xinru","Multicolored fluorescence variation of a new carbazole-based AIEE molecule by external stimuli.","Physical chemistry chemical physics : PCCP","2020","22","34","19195","19201","10.1039/d0cp02783a","","","0.71073","MoKα","","0.0851","0.05","","","0.124","0.158","","","","","","1.065","","","","has coordinates","258989","2020-11-06","13:20:14",""
"7241040","6.0757","0.0004","16.4664","0.0011","11.9301","0.0008","90","","98.44","0.002","90","","1180.62","0.14","103","2","103","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C34 H24 O2 -","- C34 H24 O2 -","- C68 H48 O4 -","2","0.5","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","0.71073","MoKα","","0.2296","0.13","","","0.3559","0.4323","","","","","","1.141","","","","has coordinates","258988","2020-11-06","13:20:07",""
"7241041","10.3715","0.0004","10.426","0.0003","12.2917","0.0004","92.1911","0.0017","108.336","0.0017","108.655","0.0017","1181.03","0.07","103","2","103","2","","","","","","","","3","P -1","-P 1","2","","","","- C34 H24 O2 -","- C34 H24 O2 -","- C68 H48 O4 -","2","1","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","1.54178","CuKα","","0.0555","0.0452","","","0.1261","0.1349","","","","","","1.063","","","","has coordinates","258988","2020-11-06","13:20:07",""
"7241042","31.5547","0.0016","6.137","0.0002","17.2488","0.0009","90","","119.126","0.0016","90","","2917.9","0.2","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C41 H32 O2 -","- C41 H32 O2 -","- C164 H128 O8 -","4","0.5","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","0.71073","MoKα","","0.0913","0.0646","","","0.1629","0.1882","","","","","","1.031","","","","has coordinates,has disorder","258988","2020-11-06","13:20:07",""
"7241043","6.0678","0.0006","16.401","0.002","11.9151","0.0011","90","","98.556","0.007","90","","1172.6","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C34 H24 O2 -","- C34 H24 O2 -","- C68 H48 O4 -","2","1","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","0.71073","MoKα","","0.1203","0.0698","","","0.1546","0.1928","","","","","","1.028","","","","has coordinates,has disorder","258988","2020-11-06","13:20:07",""
"7241044","31.3116","0.0019","6.1363","0.0003","17.3304","0.0011","90","","118.835","0.004","90","","2917","0.3","103","2","103","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C40 H29 Cl O2 -","- C40 H29 Cl O2 -","- C160 H116 Cl4 O8 -","4","0.5","","Courté, Marc; Ye, Jun; Jiang, Hui; Ganguly, Rakesh; Tang, Shasha; Kloc, Christian; Fichou, Denis","Tuning the π-π overlap and charge transport in single crystals of an organic semiconductor via solvation and polymorphism.","Physical chemistry chemical physics : PCCP","2020","22","35","19855","19863","10.1039/d0cp03109g","","","1.54178","CuKα","","0.0915","0.0655","","","0.1631","0.1791","","","","","","1.077","","","","has coordinates,has disorder","258988","2020-11-06","13:20:07",""
"7241108","9.8228","0.0004","15.994","0.0008","18.5143","0.0011","90","","104.008","0.002","90","","2822.2","0.2","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 Cl4 N4 O4 -","- C24 H28 Cl4 N4 O4 -","- C96 H112 Cl16 N16 O16 -","4","1","","Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric","Counterintuitive torsional barriers controlled by hydrogen bonding.","Physical chemistry chemical physics : PCCP","2020","22","36","20602","20611","10.1039/d0cp03285a","","","0.71073","MoKα","","0.0624","0.0529","","","0.1511","0.1624","","","","","","1","","","","has coordinates","258986","2020-11-06","13:19:29",""
"7241109","9.6496","0.0005","12.0424","0.0008","19.8345","0.0013","81.278","0.002","82.463","0.002","70.074","0.002","2134","0.2","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C24 H26 O6 -","- C24 H26 O6 -","- C96 H104 O24 -","4","2","","Barbero, Héctor; Meunier, Antoine; Kotturi, Kondalarao; Smith, Ashton; Kyritsakas, Nathalie; Killmeyer, Adam; Rabbani, Ramin; Nazimuddin, Md; Masson, Eric","Counterintuitive torsional barriers controlled by hydrogen bonding.","Physical chemistry chemical physics : PCCP","2020","22","36","20602","20611","10.1039/d0cp03285a","","","0.71073","MoKα","","0.0631","0.0457","","","0.1208","0.1336","","","","","","1.007","","","","has coordinates","292638","2024-06-28","09:33:37",""
"7241148","6.3536","0.0002","11.4414","0.0004","23.5584","0.0009","90","","92.688","0.003","90","","1710.67","0.1","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0828","0.0742","","","0.1977","0.2074","","","","","","1.037","","","","has coordinates","258983","2020-11-06","13:18:32",""
"7241149","6.27903","0.0001","10.62604","0.00017","25.7596","0.0004","90","","91.8497","0.0015","90","","1717.82","0.05","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0541","0.0506","","","0.1336","0.1382","","","","","","1.057","","","","has coordinates","258983","2020-11-06","13:18:33",""
"7241150","12.4558","0.0002","12.11252","0.00015","12.7411","0.0002","90","","113.325","0.002","90","","1765.16","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0856","0.0805","","","0.2187","0.2267","","","","","","1.057","","","","has coordinates","258983","2020-11-06","13:18:33",""
"7241151","8.73519","0.00009","9.35255","0.00009","21.1327","0.0002","90","","101.428","0.001","90","","1692.23","0.03","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C19 H21 B O3 -","- C19 H21 B O3 -","- C76 H84 B4 O12 -","4","1","","Che, Weilong; Gong, Yanbin; Tu, Liangjing; Han, Mengmeng; Li, Xiaoning; Xie, Yujun; Li, Zhen","Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone-borate derivatives.","Physical chemistry chemical physics : PCCP","2020","22","37","21445","21452","10.1039/d0cp02881a","","x-ray","1.54184","CuKα","","0.0429","0.0411","","","0.1064","0.1088","","","","","","1.064","","","","has coordinates","258983","2020-11-06","13:18:33",""
"7241237","28.8618","0.0014","7.5904","0.0004","14.3121","0.0007","90","","104.306","0.0007","90","","3038.2","0.3","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C11 H13 N5 O5 S2 -","- C11 H13 N5 O5 S2 -","- C88 H104 N40 O40 S16 -","8","1","","Manin, Alex N.; Drozd, Ksenia V.; Surov, Artem O.; Churakov, Andrei V.; Volkova, Tatyana V.; Perlovich, German L.","Identification of a previously unreported co-crystal form of acetazolamide: a combination of multiple experimental and virtual screening methods.","Physical chemistry chemical physics : PCCP","2020","22","36","20867","20879","10.1039/d0cp02700f","","","0.71073","MoKα","","0.0339","0.0288","","","0.0786","0.0824","","","","","","1.043","","","","has coordinates","258987","2020-11-06","13:19:54",""
"7241296","7.5809","0.0002","19.0996","0.0002","11.1263","0.0003","90","","104.022","0.002","90","","1563","0.06","100","0.1","100","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H11 F3 N3 O -","- C20 H11 F3 N3 O -","- C80 H44 F12 N12 O4 -","4","1","","Hande, Aniket A.; Darrigan, Clovis; Bartos, Paulina; Baylère, Patrick; Pietrzak, Anna; Kaszyński, Piotr; Chrostowska, Anna","UV-photoelectron spectroscopy of stable radicals: the electronic structure of planar Blatter radicals as materials for organic electronics.","Physical chemistry chemical physics : PCCP","2020","22","41","23637","23644","10.1039/d0cp03896b","","","1.54184","CuKα","","0.0367","0.0352","","","0.102","0.1036","","","","","","1.066","","","","has coordinates","258984","2020-11-06","13:18:42",""
"7241361","10.1692","0.0003","22.6293","0.0006","20.9402","0.0006","90","","91.6312","0.0013","90","","4816.8","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C42 H20 B F24 S8 -","- C42 H20 B F24 S8 -","- C168 H80 B4 F96 S32 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","1.54178","CuKα","","0.047","0.0409","","","0.1103","0.1146","","","","","","1.077","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241362","8.1423","0.0006","13.7726","0.001","10.2776","0.0007","90","","92.209","0.003","90","","1151.68","0.14","150","2","150","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C7 H10 B11 Br6 S4 -","- C7 H10 B11 Br6 S4 -","- C14 H20 B22 Br12 S8 -","2","0.5","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0689","0.0371","","","0.0735","0.0821","","","","","","1.007","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241363","13.8745","0.0009","14.2009","0.0008","26.1484","0.0015","93.003","0.002","99.251","0.002","106.843","0.002","4840.1","0.5","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C85 H50 B2 Cl2 F48 Se8 -","- C85 H50 B2 Cl2 F48 Se8 -","- C170 H100 B4 Cl4 F96 Se16 -","2","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.1024","0.062","","","0.1623","0.1867","","","","","","1.08","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241364","10.4486","0.0003","14.0122","0.0004","15.7753","0.0004","89.036","0.001","83.401","0.001","81.206","0.001","2267.35","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H24 B F24 Se4 -","- C42 H24 B F24 Se4 -","- C84 H48 B2 F48 Se8 -","2","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0546","0.0322","","","0.0737","0.0827","","","","","","1.022","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241365","14.9617","0.0007","15.7799","0.0007","17.0816","0.0008","111.658","0.0014","101.268","0.0014","94.4328","0.0015","3626.2","0.3","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H44 B11 S8 -","- C23 H44 B11 S8 -","- C92 H176 B44 S32 -","4","2","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","1.54178","CuKα","","0.0544","0.0506","","","0.1445","0.1476","","","","","","1.061","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241366","11.0183","0.0009","11.7862","0.0008","26.111","0.002","90","","92.046","0.003","90","","3388.7","0.4","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H16 B11 Br6 Cl2 S8 -","- C12 H16 B11 Br6 Cl2 S8 -","- C48 H64 B44 Br24 Cl8 S32 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0813","0.0385","","","0.0687","0.0794","","","","","","1.018","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241367","8.8819","0.0005","21.3136","0.001","15.0603","0.0008","90","","92.345","0.002","90","","2848.6","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H18 B11 Br6 Se4 -","- C11 H18 B11 Br6 Se4 -","- C44 H72 B44 Br24 Se16 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0524","0.0331","","","0.078","0.0851","","","","","","1.065","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241368","9.1263","0.0013","74.893","0.011","15.658","0.002","90","","104.505","0.01","90","","10361","3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C70 H146 B33 Cl2 Se12 -","- C70 H146 B33 Cl2 Se12 -","- C280 H584 B132 Cl8 Se48 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","1.54178","CuKα","","0.0588","0.0512","","","0.1203","0.1241","","","","","","1.117","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241369","9.0536","0.0004","20.5662","0.0009","15.0317","0.0007","90","","96.2939","0.0017","90","","2782","0.2","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H18 B11 Br6 S4 -","- C11 H18 B11 Br6 S4 -","- C44 H72 B44 Br24 S16 -","4","1","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0412","0.0241","","","0.0466","0.0508","","","","","","1.025","","","","has coordinates","259624","2020-12-06","14:52:18",""
"7241370","9.0883","0.0016","9.2043","0.0015","10.2496","0.0017","83.788","0.007","76.145","0.007","85.976","0.007","826.7","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H48 B11 S4 -","- C23 H48 B11 S4 -","- C23 H48 B11 S4 -","1","0.5","","Brown, John T.; Zeller, Matthias; Rosokha, Sergiy V.","Effects of structural variations on π-dimer formation: long-distance multicenter bonding of cation-radicals of tetrathiafulvalene analogues.","Physical chemistry chemical physics : PCCP","2020","22","43","25054","25065","10.1039/d0cp04891g","","","0.71073","MoKα","","0.0481","0.0377","","","0.109","0.1178","","","","","","1.028","","","","has coordinates,has disorder","259624","2020-12-06","14:52:18",""
"7241380","10.6059","0.0003","10.3846","0.0003","17.1139","0.0005","90","","96.948","0.001","90","","1871.05","0.09","85","2","85","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H30 Cl14 N4 O4 W6 -","- C12 H28 Cl14 N4 O4 W6 -","- C24 H56 Cl28 N8 O8 W12 -","2","0.5","","Kolesov, Boris A.; Chupina, Anastasia V.; Berezin, Alexey S.; Kompankov, Nikolay B.; Abramov, Pavel A.; Sokolov, Maxim N.","Proton motion inside [(DMF)<sub>2</sub>H]<sub>2</sub>[W<sub>6</sub>Cl<sub>14</sub>]: structural, Raman and luminescence studies.","Physical chemistry chemical physics : PCCP","2020","22","43","25344","25352","10.1039/d0cp04152a","","x-ray","0.71073","MoKα","","0.0235","0.0202","","","0.0411","0.0429","","","","","","1.097","","","","has coordinates,has disorder","259625","2020-12-06","14:52:28",""
"7241381","10.6198","0.0008","10.3883","0.0008","17.0912","0.001","90","","97.256","0.007","90","","1870.4","0.2","140","2","140","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H30 Cl14 N4 O4 W6 -","- C12 H28 Cl14 N4 O4 W6 -","- C24 H56 Cl28 N8 O8 W12 -","2","0.5","","Kolesov, Boris A.; Chupina, Anastasia V.; Berezin, Alexey S.; Kompankov, Nikolay B.; Abramov, Pavel A.; Sokolov, Maxim N.","Proton motion inside [(DMF)<sub>2</sub>H]<sub>2</sub>[W<sub>6</sub>Cl<sub>14</sub>]: structural, Raman and luminescence studies.","Physical chemistry chemical physics : PCCP","2020","22","43","25344","25352","10.1039/d0cp04152a","","x-ray","0.71073","MoKα","","0.0451","0.0312","","","0.0589","0.0632","","","","","","1.013","","","","has coordinates,has disorder","259625","2020-12-06","14:52:28",""
"7241382","10.892","0.004","10.536","0.003","17.354","0.006","90","","98.397","0.012","90","","1970.2","1.1","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H30 Cl14 N4 O4 W6 -","- C12 H28 Cl14 N4 O4 W6 -","- C24 H56 Cl28 N8 O8 W12 -","2","0.5","","Kolesov, Boris A.; Chupina, Anastasia V.; Berezin, Alexey S.; Kompankov, Nikolay B.; Abramov, Pavel A.; Sokolov, Maxim N.","Proton motion inside [(DMF)<sub>2</sub>H]<sub>2</sub>[W<sub>6</sub>Cl<sub>14</sub>]: structural, Raman and luminescence studies.","Physical chemistry chemical physics : PCCP","2020","22","43","25344","25352","10.1039/d0cp04152a","","x-ray","0.71073","MoKα","","0.0431","0.0299","","","0.0577","0.0618","","","","","","1.021","","","","has coordinates,has disorder","259625","2020-12-06","14:52:28",""
"7241650","9.5873","0.0006","12.2766","0.0008","12.9471","0.0008","90","","90","","90","","1523.87","0.17","90","2","90","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C14 H17 F6 O P Ru -","- C14 H17 F6 O P Ru -","- C56 H68 F24 O4 P4 Ru4 -","4","1","","Mochida, Tomoyuki; Sumitani, Ryo; Yamazoe, Tomoaki","Thermal properties, crystal structures, and phase diagrams of ionic plastic crystals and ionic liquids containing a chiral cationic sandwich complex.","Physical chemistry chemical physics : PCCP","2020","22","44","25803","25810","10.1039/d0cp04870d","","","0.71073","MoKα","","0.0145","0.0144","","","0.0364","0.0364","","","","","","1.147","","","","has coordinates","259567","2020-12-05","21:11:55",""
"7241651","9.59","0.002","22.809","0.005","9.636","0.002","90","","94.756","0.003","90","","2100.5","0.8","90","2","90","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C15 H29 B11 O Ru -","- C15 H29 B11 O Ru -","- C60 H116 B44 O4 Ru4 -","4","1","","Mochida, Tomoyuki; Sumitani, Ryo; Yamazoe, Tomoaki","Thermal properties, crystal structures, and phase diagrams of ionic plastic crystals and ionic liquids containing a chiral cationic sandwich complex.","Physical chemistry chemical physics : PCCP","2020","22","44","25803","25810","10.1039/d0cp04870d","","","0.71073","MoKα","","0.0852","0.0527","","","0.0963","0.1059","","","","","","1.102","","","","has coordinates,has disorder","259567","2020-12-05","21:11:56",""
"7241652","8.7042","0.001","10.1448","0.0012","12.0722","0.0014","99.046","0.001","95.893","0.001","96.477","0.001","1038.1","0.2","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H29 B11 O Ru -","- C15 H29 B11 O Ru -","- C30 H58 B22 O2 Ru2 -","2","1","","Mochida, Tomoyuki; Sumitani, Ryo; Yamazoe, Tomoaki","Thermal properties, crystal structures, and phase diagrams of ionic plastic crystals and ionic liquids containing a chiral cationic sandwich complex.","Physical chemistry chemical physics : PCCP","2020","22","44","25803","25810","10.1039/d0cp04870d","","","0.71073","MoKα","","0.0203","0.0201","","","0.0532","0.0533","","","","","","1.089","","","","has coordinates","259567","2020-12-05","21:11:56",""
"7241701","27.8","0.001","27.8","0.001","21.5997","0.0008","90","","90","","120","","14456.7","0.9","100","2","100","","","","","","","","","7","R 3 c :H","R 3 -2""c","161","","","","- C27 H41 Cu F6 N2 O1.5 Sb -","- C27 H41 Cu F6 N2 O1.5 Sb -","- C486 H738 Cu18 F108 N36 O27 Sb18 -","18","1","","Muñoz-Castro, Alvaro; Wang, Guocang; Ponduru, Tharun Teja; Dias, H. V. Rasika","Synthesis and characterization of N-heterocyclic carbene-MOEt<sub>2</sub> complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]<sup>+</sup> species.","Physical chemistry chemical physics : PCCP","2021","23","2","1577","1583","10.1039/d0cp05222a","","","0.71073","MoKα","","0.0412","0.0377","","","0.096","0.0982","","","","","","1.04","","","","has coordinates","261768","2021-02-04","23:31:54",""
"7241702","12.932","0.0005","16.4501","0.0006","24.4593","0.0009","90","","90","","90","","5203.3","0.3","100.01","","100.01","","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C22 H37 Au F6 N O Sb -","- C22 H37 Au F6 N O Sb -","- C176 H296 Au8 F48 N8 O8 Sb8 -","8","1","","Muñoz-Castro, Alvaro; Wang, Guocang; Ponduru, Tharun Teja; Dias, H. V. Rasika","Synthesis and characterization of N-heterocyclic carbene-MOEt<sub>2</sub> complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]<sup>+</sup> species.","Physical chemistry chemical physics : PCCP","2021","23","2","1577","1583","10.1039/d0cp05222a","","","0.71073","MoKα","","0.0349","0.0233","","","0.0427","0.0458","","","","","","1.05","","","","has coordinates","261768","2021-02-04","23:31:55",""
"7241703","8.4439","0.0003","11.196","0.0004","27.3426","0.001","90","","97.227","0.001","90","","2564.38","0.16","100","2","99.99","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C22 H37 Cu F6 N O Sb -","- C22 H37 Cu F6 N O Sb -","- C88 H148 Cu4 F24 N4 O4 Sb4 -","4","1","","Muñoz-Castro, Alvaro; Wang, Guocang; Ponduru, Tharun Teja; Dias, H. V. Rasika","Synthesis and characterization of N-heterocyclic carbene-MOEt<sub>2</sub> complexes (M = Cu, Ag, Au). Analysis of solvated auxiliary-ligand free [(NHC)M]<sup>+</sup> species.","Physical chemistry chemical physics : PCCP","2021","23","2","1577","1583","10.1039/d0cp05222a","","","0.71073","MoKα","","0.0216","0.0194","","","0.0449","0.0457","","","","","","1.044","","","","has coordinates","261768","2021-02-04","23:31:55",""
"7241704","6.27149","0.0001","13.8374","0.0003","14.1502","0.0002","90","","90","","90","","1227.97","0.04","170","2","170","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(S)-2-Isopropyl-1-tosylaziridine","","- C12 H17 N O2 S -","- C12 H17 N O2 S -","- C48 H68 N4 O8 S4 -","4","1","","Scholten, Kevin; Engelage, Elric; Merten, Christian","Basis set dependence of S[double bond, length as m-dash]O stretching frequencies and its consequences for IR and VCD spectra predictions.","Physical chemistry chemical physics : PCCP","2020","22","48","27979","27986","10.1039/d0cp05420h","","x-ray","1.54184","CuKα","","0.0325","0.0315","","","0.0833","0.084","","","","","","1.073","","","","has coordinates","260827","2021-01-07","07:12:42",""
"7242120","7.8843","0.0004","14.5796","0.0006","11.56","0.0004","90","","97.065","0.003","90","","1318.73","0.1","150","2","150","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C23 H34 Br I2 N -","- C23 H34 Br I2 N -","- C46 H68 Br2 I4 N2 -","2","0.5","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0712","0.048","","","0.0937","0.107","","","","","","1.089","","","","has coordinates","262727","2021-03-05","02:27:31",""
"7242121","17.9505","0.0008","8.6914","0.0004","18.8483","0.0007","90","","90.616","0.004","90","","2940.4","0.2","150","2","150","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C26 H40 Br I2 N -","- C26 H22 Br I2 N -","- C104 H88 Br4 I8 N4 -","4","1","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0785","0.0553","","","0.1564","0.1699","","","","","","1.066","","","","has coordinates","262727","2021-03-05","02:27:31",""
"7242122","9.9332","0.0004","8.8016","0.0004","14.5701","0.0007","90","","98.374","0.004","90","","1260.25","0.1","150","2","150","2","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","","","- C22 H32 Br I2 N -","- C22 H32 Br I2 N -","- C44 H64 Br2 I4 N2 -","2","0.5","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0943","0.0431","","","0.0628","0.0692","","","","","","0.795","","","","has coordinates","262727","2021-03-05","02:27:31",""
"7242123","4.1533","0.0003","17.1541","0.0016","7.0511","0.0005","90","","95.332","0.007","90","","500.19","0.07","150","2","150","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C10 H4 I2 -","- C10 H4 I2 -","- C20 H8 I4 -","2","0.5","","González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago","Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.","Physical chemistry chemical physics : PCCP","2021","23","5","3531","3542","10.1039/d0cp05917j","","","0.71073","MoKα","","0.0693","0.0434","","","0.065","0.0756","","","","","","1.02","","","","has coordinates","262727","2021-03-05","02:27:31",""
"7243961","7.1075","0.001","7.197","0.0012","7.635","0.001","68.754","0.007","76.414","0.007","69.876","0.008","339.06","0.09","293","2","293.15","","","","","","","","","5","P -1","-P 1","2","4-Bromobenzo[c][1,2,5]thiadiazole","4-Bromobenzo[c][1,2,5]thiadiazole","","- C6 H3 Br N2 S -","- C6 H3 Br N2 S -","- C12 H6 Br2 N4 S2 -","2","1","","Anderson, Trent E.; Culver, Evan W.; Badía-Domínguez, Irene; Wilcox, Wyatt D.; Buysse, Claire E.; Ruiz Delgado, M. Carmen; Rasmussen, Seth C.","Probing the nature of donor-acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers.","Physical chemistry chemical physics : PCCP","2021","","","","","10.1039/d1cp04603a","","","1.54184","CuKα","","0.0277","0.0265","","","0.0694","0.0769","","","","","","1.133","","","","has coordinates","270847","2021-11-24","01:55:28",""
"7243962","3.8786","0.0006","21.357","0.002","13.401","0.002","90","","96.283","0.01","90","","1103.4","0.3","100","2","100.01","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","EDOT-BTD","4-(3,4-Ethylenedioxythiophen-2-yl)benzo[c][1,2,5]thiadiazole","","- C12 H8 N2 O2 S2 -","- C12 H8 N2 O2 S2 -","- C48 H32 N8 O8 S8 -","4","1","","Anderson, Trent E.; Culver, Evan W.; Badía-Domínguez, Irene; Wilcox, Wyatt D.; Buysse, Claire E.; Ruiz Delgado, M. Carmen; Rasmussen, Seth C.","Probing the nature of donor-acceptor effects in conjugated materials: a joint experimental and computational study of model conjugated oligomers.","Physical chemistry chemical physics : PCCP","2021","","","","","10.1039/d1cp04603a","","","1.54178","CuKα","","0.1251","0.0817","","","0.1948","0.2239","","","","","","1.019","","","","has coordinates","270847","2021-11-24","01:55:29",""
"7244027","10.8269","0.0005","10.8269","0.0005","32.0261","0.0019","90","","90","","120","","3251.2","0.3","149.7","0.5","149.7","0.5","","","","","","","","7","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe0.66 N24 Ru0.34 -","- C24 H48 B2 F8 Fe0.659 N24 Ru0.341 -","- C72 H144 B6 F24 Fe1.977 N72 Ru1.023 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","0.71073","MoKα","","0.0604","0.0475","","","0.1129","0.1222","","","","","","1.054","","","","has coordinates,has disorder","272786","2022-02-04","20:04:21",""
"7244028","10.7344","0.0004","10.7344","0.0004","32.0067","0.0016","90","","90","","120","","3193.9","0.2","80","0.6","80","0.6","","","","","","","","7","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 Fe0.66 N24 Ru0.34 -","- C24 H48 B2 F8 Fe0.661 N24 Ru0.339 -","- C72 H144 B6 F24 Fe1.983 N72 Ru1.017 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","0.71073","MoKα","","0.0361","0.0301","","","0.0614","0.064","","","","","","1.121","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244029","10.79309","0.00013","10.79309","0.00013","32.1264","0.0004","90","","90","","120","","3241.04","0.07","149","2","149","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 N24 Ru -","- C24 H48 B2 F8 N24 Ru -","- C72 H144 B6 F24 N72 Ru3 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","1.54184","CuKα","","0.0305","0.0305","","","0.0814","0.0814","","","","","","1.059","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244030","10.77425","0.00013","10.77425","0.00013","31.8415","0.0005","90","","90","","120","","3201.09","0.07","81","2","81","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C24 H48 B2 F8 N24 Ru -","- C24 H48 B2 F8 N24 Ru -","- C72 H144 B6 F24 N72 Ru3 -","3","0.166667","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","1.54184","CuKα","","0.0244","0.0244","","","0.0589","0.0589","","","","","","1.084","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244031","11.7827","0.0003","10.88012","0.00019","16.3802","0.0003","90.9202","0.0014","99.0617","0.0017","89.4706","0.0017","2073.37","0.08","80","0.5","80","0.5","","","","","","","","6","P -1","-P 1","2","","","","- C24 H48 B2 F8 N24 Ru -","- C24 H48 B2 F8 N24 Ru -","- C48 H96 B4 F16 N48 Ru2 -","2","1","","Chakraborty, Pradip; Sy, Mouhamadou; Fourati, Houcem; Delgado, Teresa; Dutta, Mousumi; Das, Chinmoy; Besnard, Céline; Hauser, Andreas; Enachescu, Cristian; Boukheddaden, Kamel","Optical microscopy imaging of the thermally-induced spin transition and isothermal multi-stepped relaxation in a low-spin stabilized spin-crossover material.","Physical chemistry chemical physics : PCCP","2022","24","2","982","994","10.1039/d1cp04321h","","x-ray","1.54184","CuKα","","0.082","0.0714","","","0.2117","0.2277","","","","","","1.091","","","","has coordinates,has disorder","272786","2022-02-04","20:04:22",""
"7244100","10.4325","0.0002","11.403","0.0003","18.4984","0.0004","107.755","0.002","96.663","0.002","92.537","0.002","2074.24","0.09","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H16 F3 N3 O3 S3 -","- C18 H16 F3 N3 O3 S3 -","- C72 H64 F12 N12 O12 S12 -","4","2","","Dubey, Gurudutt; Mahawar, Nutan; Singh, Tejender; Saha, Nirjhar; Sahoo, Subash C.; Bharatam, Prasad V.","Thiazetidin-2-ylidenes as four membered N-heterocyclic carbenes: theoretical studies and the generation of complexes with N<sup>+</sup> center.","Physical chemistry chemical physics : PCCP","2022","24","2","629","633","10.1039/d1cp04732a","","","0.71073","MoKα","","0.0832","0.0516","","","0.112","0.1287","","","","","","1.06","","","","has coordinates,has disorder","272785","2022-02-04","20:04:11",""
"7244101","7.6003","0.0005","9.7756","0.0007","9.7883","0.0007","96.092","0.002","103.963","0.002","111.34","0.003","642.06","0.08","297","2","297","","","","","","","","","5","P -1","-P 1","2","","","","- C13 H14 N2 O2 S -","- C13 H14 N2 O2 S -","- C26 H28 N4 O4 S2 -","2","1","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","0.71073","MoKα","","0.0679","0.0447","","","0.0947","0.1073","","","","","","1.03","","","","has coordinates","272787","2022-02-04","20:04:35",""
"7244102","9.1303","0.0005","9.5438","0.0005","18.2326","0.0009","86.92","0.002","78.265","0.002","66.827","0.002","1429.43","0.13","297","2","297","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H15 N2 O2 S -","- C15 H15 N2 O2 S -","- C60 H60 N8 O8 S4 -","4","2","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","0.71073","MoKα","","0.0699","0.0545","","","0.1699","0.1935","","","","","","0.733","","","","has coordinates","272787","2022-02-04","20:04:37",""
"7244103","9.1477","0.0009","10.3739","0.0008","25.486","0.003","89.281","0.005","79.975","0.006","67.01","0.005","2188.4","0.4","200","2","200","","","","","","","","","4","P -1","-P 1","2","","","","- C27 H22 N4 O2 -","- C27 H22 N4 O2 -","- C108 H88 N16 O8 -","4","2","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","1.54178","CuKα","","0.2545","0.0931","","","0.2102","0.2999","","","","","","0.938","","","","has coordinates,has disorder","272787","2022-02-04","20:04:37",""
"7244104","13.5492","0.001","7.4023","0.0005","21.4841","0.0016","90","","100.382","0.002","90","","2119.5","0.3","200","2","200","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C25 H20 N4 O5 -","- C25 H20 N4 O5 -","- C100 H80 N16 O20 -","4","0.5","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","0.71073","MoKα","","0.1008","0.0733","","","0.1461","0.1582","","","","","","1.124","","","","has coordinates","272787","2022-02-04","20:04:37",""
"7244105","7.7678","0.0002","5.8296","0.0001","42.625","0.0009","90","","91.468","0.002","90","","1929.56","0.07","200","2","200","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C25 H18 N4 O2 -","- C25 H18 N4 O2 -","- C100 H72 N16 O8 -","4","1","","Delledonne, Andrea; Orlandini, Martina; Mazzeo, Paolo P.; Sissa, Cristina; Bacchi, Alessia; Terenziani, Francesca; Pelagatti, Paolo","Bis-isonicotinoyl linkers containing polyaromatic scaffolds: synthesis, structure and spectroscopic properties.","Physical chemistry chemical physics : PCCP","2022","24","2","1191","1201","10.1039/d1cp04438a","","","1.54178","CuKα","","0.1052","0.0585","","","0.141","0.1713","","","","","","1.011","","","","has coordinates","272787","2022-02-04","20:04:37",""
"7244107","10.1902","0.0003","10.2138","0.0003","28.5888","0.0008","88.437","0.002","86.185","0.002","69.035","0.002","2772.38","0.14","193","2","192.99","","","","","","","","","5","P 1","P 1","1","","","","- C34 H24 B N S3 -","- C34 H24 B N S3 -","- C136 H96 B4 N4 S12 -","4","4","","Wang, Rui; Song, Kai; Wei, Caiyun; Hong, Wenjing; Zang, Yaping; Qu, Dahui; Li, Hongxiang","Substitution pattern controlled charge transport in BN-embedded aromatics-based single molecule junctions.","Physical chemistry chemical physics : PCCP","2022","24","4","2227","2233","10.1039/d1cp04671c","","","1.34139","GaKα","","0.0724","0.0571","","","0.1376","0.1525","","","","","","1.026","","","","has coordinates","272784","2022-02-04","20:04:05",""
"7244163","13.0612","0.0005","5.4197","0.0002","13.8643","0.0006","90","","102.611","0.002","90","","957.75","0.07","193","2","193","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C9 H13 N O3 -","- C9 H13 N O3 -","- C36 H52 N4 O12 -","4","2","","Gong, Yaxiang; Wei, Yuanfeng; Gao, Yuan; Pang, Zunting; Zhang, Jianjun; Qian, Shuai","The bending behavior of an L-phenylalanine monohydrate soft crystal <i>via</i> reversible hydrogen bond rupture and remodeling.","Physical chemistry chemical physics : PCCP","2022","24","5","3216","3221","10.1039/d1cp05449j","","","1.34139","GaKα","","0.0385","0.0318","","","0.0784","0.0825","","","","","","1.047","","","","has coordinates","272782","2022-02-04","20:03:50",""
"7244164","6.1471","0.0003","17.7972","0.0009","20.5612","0.001","76.086","0.004","81.665","0.004","86.606","0.004","2159.66","0.19","293","2","293.15","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H22 N2 -","- C26 H22 N2 -","- C104 H88 N8 -","4","2","","Li, Xin; Zhuang, Yongbing; Ran, Qichao; Liu, Xiangyang","Oxidative evolution of <i>Z</i>/<i>E</i>-diaminotetraphenylethylene.","Physical chemistry chemical physics : PCCP","2022","24","4","1960","1964","10.1039/d1cp05303e","","x-ray","0.71073","MoKα","","0.1065","0.0546","","","0.1201","0.1389","","","","","","0.998","","","","has coordinates","272783","2022-02-04","20:03:59",""
"7244165","10.1318","0.0005","10.1318","0.0005","39.042","0.004","90","","90","","90","","4007.8","0.5","293","2","293.15","","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C26 H22 N2 O -","- C26 H22 N2 O -","- C208 H176 N16 O8 -","8","1","","Li, Xin; Zhuang, Yongbing; Ran, Qichao; Liu, Xiangyang","Oxidative evolution of <i>Z</i>/<i>E</i>-diaminotetraphenylethylene.","Physical chemistry chemical physics : PCCP","2022","24","4","1960","1964","10.1039/d1cp05303e","","x-ray","0.71073","MoKα","","0.1054","0.0564","","","0.0913","0.1058","","","","","","0.996","","","","has coordinates","272783","2022-02-04","20:03:59",""
"7244166","9.1427","0.0009","10.2655","0.001","11.2401","0.0011","76.016","0.008","84.388","0.008","76.867","0.009","995.87","0.18","293","2","293.15","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H22 N2 -","- C26 H22 N2 -","- C52 H44 N4 -","2","1","","Li, Xin; Zhuang, Yongbing; Ran, Qichao; Liu, Xiangyang","Oxidative evolution of <i>Z</i>/<i>E</i>-diaminotetraphenylethylene.","Physical chemistry chemical physics : PCCP","2022","24","4","1960","1964","10.1039/d1cp05303e","","x-ray","0.71073","MoKα","","0.1747","0.0611","","","0.1032","0.146","","","","","","1.003","","","","has coordinates","272783","2022-02-04","20:03:59",""
"7245739","8.9833","0.0006","4.2238","0.0002","9.4734","0.0006","90","","97.508","0.006","90","","356.37","0.04","100","","100","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","Propanal","- C3 H6 O -","- C3 H6 O -","- C12 H24 O4 -","4","1","","Maynard-Casely, Helen E; Yevstigneyev, Nikita S.; Duyker, Samuel G.; Ennis, Courtney","The crystal structure, thermal expansion and far-IR spectrum of propanal (CH<sub>3</sub>CH<sub>2</sub>CHO) determined using powder X-ray diffraction, neutron scattering, periodic DFT and synchrotron techniques.","Physical chemistry chemical physics : PCCP","2021","24","1","122","128","10.1039/d1cp04477j","","","0.709406","Mokα","","","","","","","","","","","","","","","","","has coordinates","278853","2022-10-28","07:32:06",""
"7245944","7.7001","0.0002","26.8744","0.0007","11.3043","0.0003","90","","99.2084","0.0005","90","","2309.12","0.1","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane","3'-((2,3-difluoro-4-(pentyloxy)phenyl)ethynyl)-4'-ethoxy-2,3-difluoro-1,1'-biphenyl","","- C27 H24 F4 O2 -","- C27 H24 F4 O2 -","- C108 H96 F16 O8 -","4","1","","Rozwadowski, Tomasz; Noda, Hiroshi; Kolek, Łukasz; Ito, Mizuki; Yamamura, Yasuhisa; Saitoh, Hideki; Saito, Kazuya","Molecular dynamics and kinetics of isothermal cold crystallization with tunable dimensionality in a molecular glass former, 5'-(2,3-difluorophenyl)-2'-ethoxy-4-pentyloxy-2,3-difluorotolane.","Physical chemistry chemical physics : PCCP","2022","25","1","724","735","10.1039/d2cp03638j","","","0.71073","MoKα","","0.0539","0.0421","","","0.115","0.1262","","","","","","1.046","","","","has coordinates","283496","2023-05-05","03:31:23",""
"7245983","21.3546","0.0013","8.2429","0.0006","27.6061","0.0018","90","","102.563","0.003","90","","4743","0.5","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C33 H30 O3 -","- C33 H30 O3 -","- C264 H240 O24 -","8","2","","Salla, Cristian A. M.; Farias, Giliandro; Sturm, Ludmilla; Dechambenoit, Pierre; Durola, Fabien; Murat, Aydemir; de Souza, Bernardo; Bock, Harald; Monkman, Andrew P.; Bechtold, Ivan H.","The effect of substituents and molecular aggregation on the room temperature phosphorescence of a twisted π-system.","Physical chemistry chemical physics : PCCP","2022","25","1","684","689","10.1039/d2cp04658j","","","0.71073","MoKα","","0.0646","0.0436","","","0.1048","0.1153","","","","","","1.037","","","","has coordinates","281601","2023-03-04","18:45:42",""
"7246057","12.2143","0.0001","14.3299","0.0001","28.9827","0.0001","94.412","0.001","100.883","0.001","110.808","0.001","4599.03","0.07","150","0.1","150","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C99 H102 Cu3 N7 O8 S7 -","- C99 H102 Cu3 N7 O8 S7 -","- C198 H204 Cu6 N14 O16 S14 -","2","1","","Ruduss, Armands; Belyakov, Sergey; Stucere, Kitija A.; Vembris, Aivars; Traskovskis, Kaspars","Light emission mechanism in dimers of carbene-metal-amide complexes.","Physical chemistry chemical physics : PCCP","2023","25","4","3220","3231","10.1039/d2cp05237g","","x-ray","1.54184","CuKα","","0.0339","0.0326","","","0.0905","0.0916","","","","","","1.0354","","","","has coordinates","281602","2023-03-04","18:45:54",""
"7246058","13.1244","0.0003","35.681","0.0005","14.415","0.0003","90","","116.81","0.002","90","","6024.8","0.2","150","0.1","150","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C121 H134 Cu4 N8 O8 S8 -","- C121 H134 Cu4 N8 O8 S8 -","- C242 H268 Cu8 N16 O16 S16 -","2","0.5","","Ruduss, Armands; Belyakov, Sergey; Stucere, Kitija A.; Vembris, Aivars; Traskovskis, Kaspars","Light emission mechanism in dimers of carbene-metal-amide complexes.","Physical chemistry chemical physics : PCCP","2023","25","4","3220","3231","10.1039/d2cp05237g","","x-ray","1.54184","CuKα","","0.0494","0.045","","","0.1256","0.1294","","","","","","1.032","","","","has coordinates,has disorder","281602","2023-03-04","18:45:55",""
"7246148","8.8004","0.0004","18.927","0.0006","11.5824","0.0004","90","","105.01","0.004","90","","1863.4","0.13","300","","300","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C43 H27 N3 O6 -","- C43 H27 N3 O6 -","- C86 H54 N6 O12 -","2","0.5","","Koyama, Shohei; Sato, Kazunobu; Yamashita, Masahiro; Sakamoto, Ryota; Iguchi, Hiroaki","Observation of slow magnetic relaxation phenomena in spatially isolated π-radical ions.","Physical chemistry chemical physics : PCCP","2023","25","7","5459","5467","10.1039/d2cp06026d","","x-ray","0.71073","MoKα","","0.0688","0.0558","","","0.1585","0.1709","","","","","","1.032","","","","has coordinates,has disorder","281604","2023-03-04","18:46:26",""
"7246149","19.8607","0.0012","18.497","0.0007","12.9906","0.0006","90","","102.711","0.005","90","","4655.3","0.4","120","","120","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C56 H57 Co N3 O6 -","- C56 H57 Co N3 O6 -","- C224 H228 Co4 N12 O24 -","4","0.5","","Koyama, Shohei; Sato, Kazunobu; Yamashita, Masahiro; Sakamoto, Ryota; Iguchi, Hiroaki","Observation of slow magnetic relaxation phenomena in spatially isolated π-radical ions.","Physical chemistry chemical physics : PCCP","2023","25","7","5459","5467","10.1039/d2cp06026d","","x-ray","0.71073","MoKα","","0.1058","0.076","","","0.1875","0.2108","","","","","","1.063","","","","has coordinates","281604","2023-03-04","18:46:27",""
"7246150","13.8716","0.0002","13.8716","0.0002","33.7979","0.0008","90","","90","","120","","5632.14","0.18","120","","120","","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C46 H27 Co N3 O6 -","- C46.0002 H27 Co N3 O6 -","- C276.001 H162 Co6 N18 O36 -","6","0.166667","","Koyama, Shohei; Sato, Kazunobu; Yamashita, Masahiro; Sakamoto, Ryota; Iguchi, Hiroaki","Observation of slow magnetic relaxation phenomena in spatially isolated π-radical ions.","Physical chemistry chemical physics : PCCP","2023","25","7","5459","5467","10.1039/d2cp06026d","","x-ray","0.71073","MoKα","","0.0607","0.0557","","","0.1662","0.1712","","","","","","1.069","","","","has coordinates,has disorder","281604","2023-03-04","18:46:27",""
"7246167","10.1902","0.0001","13.3195","0.0001","18.9127","0.0002","70.363","0.001","83.801","0.001","69.417","0.001","2263.21","0.04","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H22 B F3 N P -","- C26 H22 B F3 N P -","- C104 H88 B4 F12 N4 P4 -","4","2","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0424","0.0402","","","0.1093","0.1115","","","","","","1.036","","","","has coordinates","283499","2023-05-05","03:32:21",""
"7246168","9.4958","0.0001","21.5696","0.0002","11.1131","0.0001","90","","107.745","0.001","90","","2167.9","0.04","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C25 H22 B F4 P -","- C25 H22 B F4 P -","- C100 H88 B4 F16 P4 -","4","1","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0384","0.0355","","","0.0886","0.0903","","","","","","1.051","","","","has coordinates","283499","2023-05-05","03:32:24",""
"7246169","9.5349","0.0002","14.5833","0.0003","16.4465","0.0003","90","","98.44","0.002","90","","2262.12","0.08","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C27 H24 B N2 P -","- C27 H24 B N2 P -","- C108 H96 B4 N8 P4 -","4","1","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0435","0.0382","","","0.0984","0.1021","","","","","","1.043","","","","has coordinates","283499","2023-05-05","03:32:35",""
"7246170","13.3421","0.0001","17.2505","0.0002","20.2011","0.0002","90","","93.974","0.001","90","","4638.26","0.08","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C27 H22 B F2 N2 P -","- C27 H22 B F2 N2 P -","- C216 H176 B8 F16 N16 P8 -","8","2","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0406","0.0351","","","0.0891","0.0931","","","","","","0.742","","","","has coordinates","283499","2023-05-05","03:32:36",""
"7246171","13.4269","0.0001","17.485","0.0001","20.6372","0.0002","90","","90","","90","","4844.98","0.07","95","2","95","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C28 H23 B N3 P -","- C28 H23 B N3 P -","- C224 H184 B8 N24 P8 -","8","1","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0387","0.0358","","","0.0901","0.0921","","","","","","1.03","","","","has coordinates","283499","2023-05-05","03:32:46",""
"7246172","13.4477","0.0001","17.6586","0.0002","20.6374","0.0002","90","","90","","90","","4900.71","0.08","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C28 H22 B F N3 P -","- C28 H22 B F N3 P -","- C224 H176 B8 F8 N24 P8 -","8","1","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0373","0.0348","","","0.089","0.0908","","","","","","1.048","","","","has coordinates","283499","2023-05-05","03:32:48",""
"7246173","8.9003","0.0001","11.636","0.0002","13.5576","0.0002","111.524","0.001","90.565","0.001","100.936","0.001","1277.58","0.03","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H22 B N4 P -","- C29 H22 B N4 P -","- C58 H44 B2 N8 P2 -","2","1","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0377","0.0362","","","0.0929","0.0941","","","","","","1.088","","","","has coordinates","283499","2023-05-05","03:32:57",""
"7246174","9.9936","0.0001","13.0398","0.0001","18.8613","0.0001","70.179","0.001","83.275","0.001","71.674","0.001","2194.86","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H25 B N P -","- C26 H25 B N P -","- C104 H100 B4 N4 P4 -","4","2","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0426","0.0402","","","0.1076","0.1095","","","","","","1.025","","","","has coordinates","283499","2023-05-05","03:32:57",""
"7246175","9.8978","0.0001","21.7519","0.0002","21.8961","0.0003","92.669","0.001","90.076","0.001","92.765","0.001","4703.52","0.09","100","2","100.01","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C27 H23 B F N2 P -","- C27 H23 B F N2 P -","- C216 H184 B8 F8 N16 P8 -","8","4","","Riefer, Jarno; Zapf, Ludwig; Sprenger, Jan A. P.; Wirthensohn, Raphael; Endres, Sebastian; Pöppler, Ann-Christin; Gutmann, Marcus; Meinel, Lorenz; Ignat'ev, Nikolai V.; Finze, Maik","Cyano(fluoro)borate and cyano(hydrido)borate ionic liquids: low-viscosity ionic media for electrochemical applications.","Physical chemistry chemical physics : PCCP","2023","25","6","5037","5048","10.1039/d2cp05725e","","x-ray","1.54184","CuKα","","0.0723","0.0664","","","0.1716","0.1749","","","","","","1.096","","","","has coordinates","283499","2023-05-05","03:32:57",""
"7246211","8.2281","0.0001","10.5056","0.0001","21.3512","0.0003","90","","90","","90","","1845.62","0.04","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C20 H16 N2 O7 -","- C20 H16 N2 O7 -","- C80 H64 N8 O28 -","4","1","","Nandi, Sujay Kumar; Roy, Samrat; Pal, Bipul; Haldar, Debasish","Polarization-dependent second harmonic generation in peptide crystals: effects of molecular packing.","Physical chemistry chemical physics : PCCP","2023","25","7","5849","5856","10.1039/d2cp05462k","","x-ray","1.54184","CuKα","","0.0449","0.0385","","","0.0964","0.0991","","","","","","1.083","","","","has coordinates","281603","2023-03-04","18:46:15",""
"7246212","13.9471","0.0001","13.6917","0.0001","16.7692","0.0001","90","","101.73","0.001","90","","3135.36","0.04","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C57 H49 Cl3 N8 O28 -","- C57 H49 Cl3 N8 O28 -","- C114 H98 Cl6 N16 O56 -","2","1","","Nandi, Sujay Kumar; Roy, Samrat; Pal, Bipul; Haldar, Debasish","Polarization-dependent second harmonic generation in peptide crystals: effects of molecular packing.","Physical chemistry chemical physics : PCCP","2023","25","7","5849","5856","10.1039/d2cp05462k","","x-ray","1.54184","CuKα","","0.0711","0.0679","","","0.1967","0.2019","","","","","","1.075","","","","has coordinates","281603","2023-03-04","18:46:15",""
"7246213","58.307","0.0016","6.7934","0.0001","9.0204","0.0002","90","","92.252","0.002","90","","3570.25","0.14","293","2","293","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C17 H18 N2 O7 -","- C17 H18 N2 O7 -","- C136 H144 N16 O56 -","8","2","","Nandi, Sujay Kumar; Roy, Samrat; Pal, Bipul; Haldar, Debasish","Polarization-dependent second harmonic generation in peptide crystals: effects of molecular packing.","Physical chemistry chemical physics : PCCP","2023","25","7","5849","5856","10.1039/d2cp05462k","","x-ray","1.54184","CuKα","","0.1089","0.0981","","","0.2909","0.3087","","","","","","1.26","","","","has coordinates","281603","2023-03-04","18:46:15",""
"7246355","7.0227","0.0005","7.0227","0.0005","12.945","0.0013","90","","90","","120","","552.89","0.08","100","2","100","2","","","","","","","","5","P 31","P 31","144","","","","- H6 La3 Na3 O27 S6 -","- La3 Na3 O27 S6 -","- La3 Na3 O27 S6 -","1","0.333333","","Azeroual, H.; Bantignies, J.-L.; Maurin, D.; Granier, D.; Haines, J.; Cambon, O.; Hermet, P.","Highlights on the reversible nonpolar-to-polar <i>P</i>3<sub>1</sub>21-<i>P</i>3<sub>1</sub> phase transition at low temperature in NaLa(SO<sub>4</sub>)<sub>2</sub>·H<sub>2</sub>O: mechanism and piezoelectric properties.","Physical chemistry chemical physics : PCCP","2023","25","11","8168","8179","10.1039/d3cp00587a","","","0.71073","MoKα","","0.015","0.015","","","0.035","0.035","","","","","","1.039","","","","has coordinates","283509","2023-05-05","03:36:01",""
"7246414","5.59344","0.00009","16.8308","0.0003","10.18927","0.00016","90","","93.3318","0.0015","90","","957.62","0.03","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Pentafluorophenyl Trifluoroacetate","","","- C8 F8 O S -","- C8 F8 O S -","- C32 F32 O4 S4 -","4","1","","Cayón, Vanina M; Erben, Mauricio F.; Romano, Rosana M.; Stammler, Hans-Georg; Mitzel, Norbert W.; Della Védova, Carlos O","Spectroscopic and structural studies on phenyl and pentafluorophenyl trifluorothioacetate, and pentafluorophenyl trifluoroacetate, CF<sub>3</sub>C(O)SC<sub>6</sub>H<sub>5</sub>, CF<sub>3</sub>C(O)SC<sub>6</sub>F<sub>5</sub> and CF<sub>3</sub>C(O)OC<sub>6</sub>F<sub>5</sub>.","Physical chemistry chemical physics : PCCP","2023","25","13","9394","9403","10.1039/d2cp05909f","","","0.71073","MoKα","","0.0264","0.0221","","","0.0489","0.0509","","","","","","1.0546","","","","has coordinates","283504","2023-05-05","03:35:02",""
"7246415","8.0609","0.0005","5.4728","0.0003","19.87","0.0012","90","","96.277","0.006","90","","871.32","0.09","100","0.1","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Phenyl Trifluorothioacetate","","","- C8 H5 F3 O S -","- C8 H5 F3 O S -","- C32 H20 F12 O4 S4 -","4","1","","Cayón, Vanina M; Erben, Mauricio F.; Romano, Rosana M.; Stammler, Hans-Georg; Mitzel, Norbert W.; Della Védova, Carlos O","Spectroscopic and structural studies on phenyl and pentafluorophenyl trifluorothioacetate, and pentafluorophenyl trifluoroacetate, CF<sub>3</sub>C(O)SC<sub>6</sub>H<sub>5</sub>, CF<sub>3</sub>C(O)SC<sub>6</sub>F<sub>5</sub> and CF<sub>3</sub>C(O)OC<sub>6</sub>F<sub>5</sub>.","Physical chemistry chemical physics : PCCP","2023","25","13","9394","9403","10.1039/d2cp05909f","","","0.71073","MoKα","","0.0626","0.0541","","","0.1609","0.1675","","","","","","1.0419","","","","has coordinates","283504","2023-05-05","03:35:03",""
"7246420","25.8454","0.0007","30.9591","0.0005","33.6076","0.001","90","","100.869","0.003","90","","26408.7","1.2","150","2","150.15","","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C228 H168 Ag17 Au10 Cl5 F36 P10 S6 -","- C228 H168 Ag17 Au10 Cl5 F36 P10 S6 -","- C912 H672 Ag68 Au40 Cl20 F144 P40 S24 -","4","1","","Ma, Along; Wang, Jiawei; Kong, Jie; Ren, Yonggang; Wang, Yuxuan; Ma, Xiaoshuang; Zhou, Meng; Wang, Shuxin","Au<sub>10</sub>Ag<sub>17</sub>(TPP)<sub>10</sub>(SR)<sub>6</sub>Cl<sub>5</sub> nanocluster: structure, transformation and the origin of its photoluminescence.","Physical chemistry chemical physics : PCCP","2023","25","14","9772","9778","10.1039/d3cp00459g","","","0.71073","MoKα","","0.2127","0.124","","","0.3274","0.3722","","","","","","1.147","","","","has coordinates,has disorder","283506","2023-05-05","03:35:21",""
"7246421","10.4776","0.0004","11.3099","0.0004","11.4836","0.0004","75.205","0.001","73.441","0.001","73.736","0.001","1229.18","0.08","273","2","273.15","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H19 N4 O4 Zn -","- C32 H19 N4 O4 Zn -","- C64 H38 N8 O8 Zn2 -","2","1","","Qi, Shengsheng; Li, Zhang; Jia, Yuejiao; Li, Dechao; Hu, Ming","A Zn-coordination polymer as a multifunctional fluorescent probe for the detection of V<sub>2</sub>O<sub>7</sub><sup>4-</sup>, Fe<sup>3+</sup>, and <i>p</i>-nitrotoluene.","Physical chemistry chemical physics : PCCP","2023","25","14","10090","10096","10.1039/d2cp05921e","","x-ray","0.71073","MoKα","","0.0336","0.028","","","0.0707","0.0734","","","","","","1.037","","","","has coordinates","283505","2023-05-05","03:35:09",""
"7246426","27.6725","0.0006","27.6725","0.0006","12.4913","0.0004","90","","90","","120","","8283.9","0.4","125","2","125","2","","","","","","","","6","R 3 c :H","R 3 -2""c","161","","","","- C12 H28 Cl2 Mo N2 O2 -","- C12 H28 Cl2 Mo N2 O2 -","- C216 H504 Cl36 Mo18 N36 O36 -","18","1","","Land, Michael A.; Robertson, Katherine N.; Clyburne, Jason A. C.; Barry, Seán T","Disturbance of intermolecular forces: eutectics as a new tool for the preparation of vapor-phase deposition precursors.","Physical chemistry chemical physics : PCCP","2023","25","12","8336","8340","10.1039/d2cp05341a","","","0.71073","MoKα","","0.0352","0.0232","","","0.0424","0.0489","","","","","","1.165","","","","has coordinates","283510","2023-05-05","03:36:12",""
"7246427","9.9569","0.0004","11.9148","0.0005","16.1787","0.0007","82.1846","0.0017","81.8216","0.0016","74.5167","0.0015","1821.19","0.13","125","2","125","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H57 Cl4 Mo2 N5 O2 -","- C24 H57 Cl4 Mo2 N5 O2 -","- C48 H114 Cl8 Mo4 N10 O4 -","2","1","","Land, Michael A.; Robertson, Katherine N.; Clyburne, Jason A. C.; Barry, Seán T","Disturbance of intermolecular forces: eutectics as a new tool for the preparation of vapor-phase deposition precursors.","Physical chemistry chemical physics : PCCP","2023","25","12","8336","8340","10.1039/d2cp05341a","","","0.71073","MoKα","","0.0666","0.0436","","","0.0814","0.0978","","","","","","1.06","","","","has coordinates,has disorder","283510","2023-05-05","03:36:12",""
"7246428","11.6961","0.0018","15.988","0.003","16.238","0.003","113.368","0.005","108.738","0.005","97.767","0.005","2516.4","0.8","125","2","125","2","","","","","","","","6","P -1","-P 1","2","","","","- C32 H77 Cl7 Mo3 N7 O2 -","- C32 H77 Cl7 Mo3 N7 O2 -","- C64 H154 Cl14 Mo6 N14 O4 -","2","1","","Land, Michael A.; Robertson, Katherine N.; Clyburne, Jason A. C.; Barry, Seán T","Disturbance of intermolecular forces: eutectics as a new tool for the preparation of vapor-phase deposition precursors.","Physical chemistry chemical physics : PCCP","2023","25","12","8336","8340","10.1039/d2cp05341a","","","0.71073","MoKα","","0.1582","0.142","","","0.3059","0.313","","","","","","1.184","","","","has coordinates,has disorder","283510","2023-05-05","03:36:12",""
"7246440","14.008","0.0008","8.2826","0.0004","7.2443","0.0004","90","","90","","90","","840.5","0.08","317.5","0.1","317.5","0.1","","","","","","","","2","P m c 21","P 2c -2","26","Acenaphthene","","","- C12 H10 -","- C12 H10 -","- C48 H40 -","4","1","","Vishnevskiy, Yury V.; Otlyotov, Arseniy A.; Lamm, Jan-Hendrik; Stammler, Hans-Georg; Girichev, Georgiy V.; Mitzel, Norbert W.","Accurate single crystal and gas-phase molecular structures of acenaphthene: a starting point in the search for the longest C-C bond.","Physical chemistry chemical physics : PCCP","2023","25","16","11464","11476","10.1039/d2cp05613e","","","0.71073","MoKα","","0.0298","0.0255","","","0.0588","0.0611","","","","","","1.1296","","","","has coordinates","283503","2023-05-05","03:34:43",""
"7246441","13.8982","0.0004","8.2537","0.0003","7.154","0.0002","90","","90","","90","","820.65","0.04","200","0.1","200","0.1","","","","","","","","2","P m c 21","P 2c -2","26","Acenaphthene","","","- C12 H10 -","- C12 H10 -","- C48 H40 -","4","1","","Vishnevskiy, Yury V.; Otlyotov, Arseniy A.; Lamm, Jan-Hendrik; Stammler, Hans-Georg; Girichev, Georgiy V.; Mitzel, Norbert W.","Accurate single crystal and gas-phase molecular structures of acenaphthene: a starting point in the search for the longest C-C bond.","Physical chemistry chemical physics : PCCP","2023","25","16","11464","11476","10.1039/d2cp05613e","","","0.71073","MoKα","","0.0293","0.0236","","","0.0482","0.0505","","","","","","1.1012","","","","has coordinates","283503","2023-05-05","03:34:43",""
"7246442","13.8073","0.0007","8.2291","0.0007","7.0858","0.0004","90","","90","","90","","805.1","0.09","95","0.2","95","0.2","","","","","","","","2","P m c 21","P 2c -2","26","Acenaphthene","","","- C12 H10 -","- C12 H10 -","- C48 H40 -","4","1","","Vishnevskiy, Yury V.; Otlyotov, Arseniy A.; Lamm, Jan-Hendrik; Stammler, Hans-Georg; Girichev, Georgiy V.; Mitzel, Norbert W.","Accurate single crystal and gas-phase molecular structures of acenaphthene: a starting point in the search for the longest C-C bond.","Physical chemistry chemical physics : PCCP","2023","25","16","11464","11476","10.1039/d2cp05613e","","","0.71073","MoKα","","0.0327","0.0259","","","0.0456","0.0475","","","","","","1.1889","","","","has coordinates","283503","2023-05-05","03:34:43",""
"7246466","11.09","0.0005","19.997","0.001","14.7492","0.0007","90","","128.282","0.001","90","","2567.5","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H52 B4 Gd N -","- C16 H52 B4 Gd N -","- C64 H208 B16 Gd4 N4 -","4","1","","Magott, Michał; Wegner, Wojciech","Approaching the free-ion limit in magnetically isotropic gadolinium(III) <i>via</i> borohydride ligands.","Physical chemistry chemical physics : PCCP","2023","25","15","10689","10696","10.1039/d3cp01047c","","","0.71073","MoKα","","0.0444","0.0386","","","0.0612","0.0625","","","","","","1.32","","","","has coordinates","283507","2023-05-05","03:35:38",""
"7246469","6.721","0.0003","19.9988","0.0011","32.6212","0.0019","90","","90","","90","","4384.7","0.4","100","2","100","2","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","","","","- C10 H11 I N2 -","- C10 H11 I N2 -","- C160 H176 I16 N32 -","16","0.5","","Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang","Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.","Physical chemistry chemical physics : PCCP","2023","25","15","10599","10603","10.1039/d3cp00123g","","x-ray","0.71073","MoKα","","0.1133","0.0965","","","0.2711","0.2879","","","","","","1.138","","","","has coordinates,has disorder","283508","2023-05-05","03:35:54",""
"7246470","15.3346","0.0006","15.1704","0.0006","10.1934","0.0005","90","","91.8457","0.0016","90","","2370.08","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H15.25 Br N2 O0.12 -","- C12 H15.25 Br N2 O0.125 -","- C96 H122 Br8 N16 O -","8","2","","Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang","Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.","Physical chemistry chemical physics : PCCP","2023","25","15","10599","10603","10.1039/d3cp00123g","","x-ray","0.71073","MoKα","","0.0932","0.0467","","","0.089","0.1067","","","","","","1.016","","","","has coordinates","283508","2023-05-05","03:35:54",""
"7246471","10.3872","0.0003","10.3872","0.0003","13.2209","0.0006","90","","90","","90","","1426.45","0.09","100","2","100","2","","","","","","","","4","I 4/m m m","-I 4 2","139","","","","- C5 H5 I N2 -","- C5 H7 I N2 -","- C40 H56 I8 N16 -","8","0.25","","Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang","Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.","Physical chemistry chemical physics : PCCP","2023","25","15","10599","10603","10.1039/d3cp00123g","","x-ray","0.71073","MoKα","","0.0565","0.0359","","","0.0861","0.0942","","","","","","1.021","","","","has coordinates,has disorder","283508","2023-05-05","03:35:54",""
"7246472","7.0916","0.0002","7.0916","0.0002","31.4164","0.0013","90","","90","","120","","1368.28","0.08","100","2","100","2","","","","","","","","4","P 61","P 61","169","","","","- C5 H7 I2 N3 -","- C5 H7 I2 N3 -","- C30 H42 I12 N18 -","6","1","","Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang","Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.","Physical chemistry chemical physics : PCCP","2023","25","15","10599","10603","10.1039/d3cp00123g","","x-ray","0.71073","MoKα","","0.0717","0.0397","","","0.0623","0.0682","","","","","","1.033","","","","has coordinates","283508","2023-05-05","03:35:54",""
"7246473","8.2027","0.0003","13.5124","0.0004","14.3668","0.0005","90","","90","","90","","1592.39","0.09","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H13 I3 N2 O2 -","- C12 H13 I3 N2 O2 -","- C48 H52 I12 N8 O8 -","4","1","","Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang","Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.","Physical chemistry chemical physics : PCCP","2023","25","15","10599","10603","10.1039/d3cp00123g","","x-ray","0.71073","MoKα","","0.0709","0.039","","","0.05","0.0557","","","","","","0.994","","","","has coordinates","283508","2023-05-05","03:35:54",""
"7246474","7.3757","0.0006","19.8901","0.0017","8.6493","0.0007","90","","114.402","0.003","90","","1155.53","0.17","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H13 I N2 O -","- C10 H13 I N2 O -","- C40 H52 I4 N8 O4 -","4","1","","Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang","Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.","Physical chemistry chemical physics : PCCP","2023","25","15","10599","10603","10.1039/d3cp00123g","","x-ray","0.71073","MoKα","","0.0611","0.0323","","","0.063","0.0727","","","","","","1.048","","","","has coordinates","283508","2023-05-05","03:35:54",""
"7246475","6.9824","0.0009","15.4554","0.0019","7.8105","0.0011","90","","91.042","0.007","90","","842.74","0.19","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H8 I N S -","- C6 H8 I N S -","- C24 H32 I4 N4 S4 -","4","1","","Chanmungkalakul, Supphachok; Huang, Shiqing; Wu, Xia; Ang, Esther Cai Xia; Yang, Zi-Qi; Li, Yongxin; Yan, Xiaoyu; Tan, Choon-Hong; Tan, Davin; Liu, Xiaogang","Ground-state intramolecular proton transfer inhibits the selective methylation on quinoline and pyridine derivatives.","Physical chemistry chemical physics : PCCP","2023","25","15","10599","10603","10.1039/d3cp00123g","","x-ray","0.71073","MoKα","","0.1","0.0415","","","0.0581","0.0693","","","","","","0.978","","","","has coordinates","283508","2023-05-05","03:35:54",""
"7246526","7.9676","0.0007","8.5676","0.0007","9.6639","0.0008","90","","105.119","0.005","90","","636.85","0.09","176","2","176","2","","","","","","","","4","P 1 21 1","P 2yb","4","Phthalonitrile","","","- C10 H4 Br4 N2 -","- C10 H4 Br4 N2 -","- C20 H8 Br8 N4 -","2","1","","Dedeoglu, Burcu; Gürek, Ayşe Gül; Zorlu, Yunus; Ayhan, Mehmet Menaf","Engineering supramolecular helical assemblies <i>via</i> interplay between carbon(sp) tetrel and halogen bonding interactions.","Physical chemistry chemical physics : PCCP","2023","25","16","11493","11500","10.1039/d3cp00134b","","","0.71073","MoKα","","0.0513","0.0407","","","0.097","0.1011","","","","","","1.055","","","","has coordinates","283502","2023-05-05","03:33:41",""
"7246527","6.2037","0.0007","6.6476","0.0008","15.677","0.002","90","","95.856","0.009","90","","643.14","0.13","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","organic compound","","","- C10 H4 Br4 N2 -","- C10 H4 Br4 N2 -","- C20 H8 Br8 N4 -","2","0.5","","Dedeoglu, Burcu; Gürek, Ayşe Gül; Zorlu, Yunus; Ayhan, Mehmet Menaf","Engineering supramolecular helical assemblies <i>via</i> interplay between carbon(sp) tetrel and halogen bonding interactions.","Physical chemistry chemical physics : PCCP","2023","25","16","11493","11500","10.1039/d3cp00134b","","","0.71073","MoKα","","0.037","0.0294","","","0.0669","0.0696","","","","","","1.095","","","","has coordinates","283502","2023-05-05","03:33:41",""
"7246528","9.7944","0.0013","9.9395","0.0012","13.1845","0.0019","90","","97.554","0.009","90","","1272.4","0.3","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Organic compound","","","- C10 H4 Br4 N2 -","- C10 H4 Br4 N2 -","- C40 H16 Br16 N8 -","4","1","","Dedeoglu, Burcu; Gürek, Ayşe Gül; Zorlu, Yunus; Ayhan, Mehmet Menaf","Engineering supramolecular helical assemblies <i>via</i> interplay between carbon(sp) tetrel and halogen bonding interactions.","Physical chemistry chemical physics : PCCP","2023","25","16","11493","11500","10.1039/d3cp00134b","","","0.71073","MoKα","","0.0806","0.0499","","","0.1194","0.1322","","","","","","1.041","","","","has coordinates","283502","2023-05-05","03:33:41",""
"7246547","11.302","0.002","14.387","0.003","11.454","0.002","90","","105.017","0.003","90","","1798.8","0.6","296","2","296.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C30 H34 Dy2 N12 O12 -","- C30 H34 Dy2 N12 O12 -","- C60 H68 Dy4 N24 O24 -","2","0.5","","Du, Jiyuan; Wei, Shilong; Jiang, Zhijie; Ke, Hongshan; Sun, Lin; Zhang, Yiquan; Chen, Sanping","Influence of lattice water molecules on the magnetization dynamics of binuclear dysprosium(III) compounds: insights from magnetic and <i>ab initio</i> calculations.","Physical chemistry chemical physics : PCCP","2023","25","16","11717","11724","10.1039/d2cp06074d","","","0.71073","MoKα","","0.0682","0.0396","","","0.0822","0.0917","","","","","","1.004","","","","has coordinates","283501","2023-05-05","03:33:20",""
"7246548","9.182","0.005","10.72","0.006","12.462","0.007","86.385","0.01","88.762","0.009","67.666","0.008","1132.4","1.1","296","2","296.15","","","","","","","","","5","P -1","-P 1","2","","","","- C30 H46 Dy2 N12 O18 -","- C30 H46 Dy2 N12 O18 -","- C30 H46 Dy2 N12 O18 -","1","0.5","","Du, Jiyuan; Wei, Shilong; Jiang, Zhijie; Ke, Hongshan; Sun, Lin; Zhang, Yiquan; Chen, Sanping","Influence of lattice water molecules on the magnetization dynamics of binuclear dysprosium(III) compounds: insights from magnetic and <i>ab initio</i> calculations.","Physical chemistry chemical physics : PCCP","2023","25","16","11717","11724","10.1039/d2cp06074d","","","0.71073","MoKα","","0.096","0.0614","","","0.1555","0.1824","","","","","","1.022","","","","has coordinates,has disorder","283501","2023-05-05","03:33:31",""
"7246564","7.3747","0.0004","8.7258","0.0004","13.7648","0.0007","80.5679","0.0015","82.5851","0.0015","86.1805","0.0015","865.55","0.08","250","2","250","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H18 B F3 N2 S -","- C19 H18 B F3 N2 S -","- C38 H36 B2 F6 N4 S2 -","2","1","","Castellanos-Soriano, Jorge; Zähringer, Till J B; Herrera-Luna, Jorge C; Jiménez, M Consuelo; Kerzig, Christoph; Pérez-Ruiz, Raúl","A new green-to-blue upconversion system with efficient photoredox catalytic properties.","Physical chemistry chemical physics : PCCP","2023","25","17","12041","12049","10.1039/d3cp00811h","","x-ray","0.71073","MoKα","","0.0442","0.037","","","0.0986","0.104","","","","","","1.039","","","","has coordinates","283497","2023-05-05","03:31:34",""
"7246565","16.7902","0.0017","16.967","0.0016","17.0009","0.0015","117.894","0.003","101.58","0.004","107.565","0.004","3729.8","0.7","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C19 H17 B Br F3 N2 S -","- C19 H17 B Br F3 N2 S -","- C152 H136 B8 Br8 F24 N16 S8 -","8","4","","Castellanos-Soriano, Jorge; Zähringer, Till J B; Herrera-Luna, Jorge C; Jiménez, M Consuelo; Kerzig, Christoph; Pérez-Ruiz, Raúl","A new green-to-blue upconversion system with efficient photoredox catalytic properties.","Physical chemistry chemical physics : PCCP","2023","25","17","12041","12049","10.1039/d3cp00811h","","x-ray","0.71073","MoKα","","0.0644","0.0379","","","0.0739","0.0835","","","","","","1.029","","","","has coordinates","283497","2023-05-05","03:31:35",""
"7246623","17.9201","0.001","18.1588","0.0007","18.7085","0.0011","90","","119.419","0.008","90","","5302.9","0.6","363.15","","363.15","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C44 H32 F12 Fe N10 O12 S4 -","- C44 H32 F12 Fe N10 O12 S4 -","- C176 H128 F48 Fe4 N40 O48 S16 -","4","1","","Nakanishi, Takumi; Hori, Yuta; Shigeta, Yasuteru; Sato, Hiroyasu; Wu, Shu-Qi; Kiyanagi, Ryoji; Munakata, Koji; Ohhara, Takashi; Sato, Osamu","Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement.","Physical chemistry chemical physics : PCCP","2023","25","17","12394","12400","10.1039/d3cp00527e","","","0.71073","MoKα","","0.1802","0.1527","","","0.4202","0.4444","","","","","","1.791","","","","has coordinates,has disorder","283498","2023-05-05","03:31:49",""
"7246624","17.0591","0.0006","17.8559","0.0004","18.1668","0.0007","90","","117.356","0.005","90","","4914.9","0.4","123.15","","123.15","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C44 H32 F12 Fe N10 O12 S4 -","- C44 H32 F12 Fe N10 O12 S4 -","- C176 H128 F48 Fe4 N40 O48 S16 -","4","1","","Nakanishi, Takumi; Hori, Yuta; Shigeta, Yasuteru; Sato, Hiroyasu; Wu, Shu-Qi; Kiyanagi, Ryoji; Munakata, Koji; Ohhara, Takashi; Sato, Osamu","Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement.","Physical chemistry chemical physics : PCCP","2023","25","17","12394","12400","10.1039/d3cp00527e","","","0.71073","MoKα","","0.0462","0.0429","","","0.1141","0.1166","","","","","","1.032","","","","has coordinates","283498","2023-05-05","03:31:49",""
"7246625","17.84431","0.00005","18.07445","0.00013","18.68645","0.00007","90","","119.136","0.0002","90","","5264.28","0.05","350","2","350","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C44 H32 F12 Fe N10 O12 S4 -","- C44 H32 F12 Fe N10 O12 S4 -","- C176 H128 F48 Fe4 N40 O48 S16 -","4","1","","Nakanishi, Takumi; Hori, Yuta; Shigeta, Yasuteru; Sato, Hiroyasu; Wu, Shu-Qi; Kiyanagi, Ryoji; Munakata, Koji; Ohhara, Takashi; Sato, Osamu","Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement.","Physical chemistry chemical physics : PCCP","2023","25","17","12394","12400","10.1039/d3cp00527e","","","1","neutrons","","0.2435","0.1206","","","0.2902","0.3493","","","","","","1.151","","","","has coordinates,has disorder","283498","2023-05-05","03:31:49",""
"7246626","17.09","0.003","17.886","0.002","18.179","0.003","90","","117.147","0.01","90","","4944.7","1.4","130","1","130","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C44 H32 F12 Fe N10 O12 S4 -","- C44 H32 F12 Fe N10 O12 S4 -","- C176 H128 F48 Fe4 N40 O48 S16 -","4","1","","Nakanishi, Takumi; Hori, Yuta; Shigeta, Yasuteru; Sato, Hiroyasu; Wu, Shu-Qi; Kiyanagi, Ryoji; Munakata, Koji; Ohhara, Takashi; Sato, Osamu","Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement.","Physical chemistry chemical physics : PCCP","2023","25","17","12394","12400","10.1039/d3cp00527e","","","1","neutrons","","0.14","0.0654","","","0.1259","0.1466","","","","","","1.053","","","","has coordinates","283498","2023-05-05","03:31:49",""
"7246640","10.227","0.005","13.29","0.008","14.005","0.007","105.691","0.01","95.959","0.008","90.075","0.009","1821.8","1.7","143","","143","","","","","","","","","3","P -1","-P 1","2","","","","- C18 H20 B10 -","- C18 H20 B10 -","- C72 H80 B40 -","4","2","","Ochi, Junki; Yanagihara, Takumi; Tanaka, Kazuo; Chujo, Yoshiki","Tuning of the height of energy barrier between locally-excited and charge transfer states by altering the fusing position of <i>o</i>-carborane in phenylnaphthalene.","Physical chemistry chemical physics : PCCP","2023","25","16","11839","11844","10.1039/d3cp00334e","","","0.71075","MoKα","","0.212","0.1185","","","0.2348","0.2859","","","","","","1.078","","","","has coordinates","283500","2023-05-05","03:33:07",""
"7246641","10.943","0.003","11.516","0.003","14.661","0.004","90","","90.013","0.005","90","","1847.6","0.9","143","","143","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C18 H20 B10 -","- C18 H20 B10 -","- C72 H80 B40 -","4","1","","Ochi, Junki; Yanagihara, Takumi; Tanaka, Kazuo; Chujo, Yoshiki","Tuning of the height of energy barrier between locally-excited and charge transfer states by altering the fusing position of <i>o</i>-carborane in phenylnaphthalene.","Physical chemistry chemical physics : PCCP","2023","25","16","11839","11844","10.1039/d3cp00334e","","","0.71075","MoKα","","0.0835","0.0646","","","0.1318","0.1435","","","","","","1.068","","","","has coordinates","283500","2023-05-05","03:33:08",""
"7246661","13.1168","0.0009","14.3578","0.0011","11.4115","0.0008","90","","114.778","0.002","90","","1951.3","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 N6 O7 Zn -","- C18 H18 N6 O7 Zn -","- C72 H72 N24 O28 Zn4 -","4","1","","Ke, Hao-Wei; Sung, Kuangsen","7-membered-ring effect on fluorescence quantum yield: does metal-complexation-induced twisting-inhibition of an amino GFP chromophore derivative enhance fluorescence?","Physical chemistry chemical physics : PCCP","2023","25","20","14627","14634","10.1039/d3cp00467h","","","0.71073","MoKα","","0.0352","0.031","","","0.0743","0.0767","","","","","","1.024","","","","has coordinates","284340","2023-06-05","05:00:37",""
"7246662","29.3977","0.0007","12.9915","0.0003","8.0412","0.0002","90","","94.861","0.001","90","","3060.05","0.13","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 N4 O -","- C18 H18 N4 O -","- C144 H144 N32 O8 -","8","2","","Ke, Hao-Wei; Sung, Kuangsen","7-membered-ring effect on fluorescence quantum yield: does metal-complexation-induced twisting-inhibition of an amino GFP chromophore derivative enhance fluorescence?","Physical chemistry chemical physics : PCCP","2023","25","20","14627","14634","10.1039/d3cp00467h","","","0.71073","MoKα","","0.0596","0.0434","","","0.096","0.1027","","","","","","1.018","","","","has coordinates","284340","2023-06-05","05:00:51",""
"7246729","3.9875","0.0002","15.785","0.001","13.2012","0.0009","90","","96.532","0.002","90","","825.53","0.09","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C4 H5 Br2 Cu N O S -","- C4 H5 Br2 Cu N O S -","- C16 H20 Br8 Cu4 N4 O4 S4 -","4","1","","Coetzee, Stefan; Turnbull, Mark M.; Landee, Christopher P.; Monroe, Jeffrey C.; Deumal, Mercè; Novoa, Juan J.; Rademeyer, Melanie","Satellite ligand effects on magnetic exchange in dimers. A structural, magnetic and theoretical investigation of Cu<sub>2</sub>L<sub>2</sub>X<sub>4</sub> (L = methylisothiazolinone and X = Cl<sup>-</sup>, Br<sup>-</sup>).","Physical chemistry chemical physics : PCCP","2023","25","13","9176","9187","10.1039/d2cp05629a","","","0.71073","MoKα","","0.0264","0.0237","","","0.0583","0.0593","","","","","","1.186","","","","has coordinates","282993","2023-05-04","18:56:17",""
"7246757","15.3557","0.0007","24.0251","0.001","27.6817","0.0011","90","","90","","90","","10212.4","0.7","150","2","150","2","","","","","","","","2","P b c a","-P 2ac 2ab","61","","decaphenylbiphenyl","","- C72 H50 -","- C72 H50 -","- C576 H400 -","8","1","","R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F","How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?","Physical chemistry chemical physics : PCCP","2023","25","19","13359","13375","10.1039/d2cp05085d","","","1.54178","CuKα","","0.0986","0.0538","","","0.1202","0.1443","","","","","","1.029","","","","has coordinates","284339","2023-06-05","05:00:15",""
"7246758","11.0348","0.0005","11.8689","0.0005","23.7364","0.001","87.797","0.002","87.113","0.002","65.626","0.002","2827.6","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","decaphenylbiphenyl nitrobenzene solvate","","- C78 H55 N O2 -","- C78 H55 N O2 -","- C156 H110 N2 O4 -","2","1","","R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F","How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?","Physical chemistry chemical physics : PCCP","2023","25","19","13359","13375","10.1039/d2cp05085d","","","1.54178","CuKα","","0.0992","0.0672","","","0.1393","0.159","","","","","","1.056","","","","has coordinates,has disorder","284339","2023-06-05","05:00:16",""
"7246759","11.0605","0.0003","11.8611","0.0003","23.6616","0.0006","88.391","0.001","86.937","0.001","65.319","0.001","2816.5","0.13","150","2","150","2","","","","","","","","2","P -1","-P 1","2","","decaphenylbiphenyl toluene solvate","","- C79 H58 -","- C79 H58 -","- C158 H116 -","2","1","","R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F","How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?","Physical chemistry chemical physics : PCCP","2023","25","19","13359","13375","10.1039/d2cp05085d","","","1.54178","CuKα","","0.086","0.0661","","","0.1358","0.1494","","","","","","1.101","","","","has coordinates,has disorder","284339","2023-06-05","05:00:16",""
"7246760","14.9441","0.0005","15.009","0.0005","24.0523","0.0008","93.926","0.001","104.887","0.001","91.282","0.001","5197","0.3","150","2","150","2","","","","","","","","2","P -1","-P 1","2","","Decaphenylbiphenyl","","- C72 H50 -","- C72 H50 -","- C288 H200 -","4","2","","R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F","How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?","Physical chemistry chemical physics : PCCP","2023","25","19","13359","13375","10.1039/d2cp05085d","","","0.71073","MoKα","","0.1027","0.051","","","0.1103","0.1323","","","","","","1.031","","","","has coordinates","284339","2023-06-05","05:00:16",""
"7246761","15.7967","0.0003","11.6889","0.0002","9.4813","0.0002","90","","97.276","0.002","90","","1736.59","0.06","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","ï?1/2hiral trans(+)N,N'-bis-(salicylidene)-1,2-diaminocyclohexane Schif base","","- C20 H22 N2 O2 -","- C20 H22 N2 O2 -","- C80 H88 N8 O8 -","4","1","","Lakhani, Pratikkumar; Chodvadiya, Darshil; Jha, Prafulla K.; Gupta, Vivek Kumar; Trzybiński, Damian; Wozniak, Krzysztof; Kurzydłowski, Krzysztof; Goutam, U. K.; Srivastava, Himanshu; Modi, Chetan K.","DFT stimulation and experimental insights of chiral Cu(II)-salen scaffold within the pocket of MWW-zeolite and its catalytic study.","Physical chemistry chemical physics : PCCP","2023","25","20","14374","14386","10.1039/d3cp00857f","","x-ray","1.54184","CuKα","","0.0317","0.0311","","","0.0767","0.0773","","","","","","1.037","","","","has coordinates","284341","2023-06-05","05:00:58",""
"7246762","10.2581","0.0009","10.4004","0.0009","26.808","0.002","79.118","0.002","80.982","0.002","89.642","0.002","2773.1","0.4","295","2","295","2","","","","","","","","3","P -1","-P 1","2","","","","- C17 H16 N2 -","- C17 H16 N2 -","- C136 H128 N16 -","8","4","","Nakanishi, W.; Matsushita, Y.; Takeuchi, M.; Sagisaka, K.","Dipole-moment-induced supramolecular assembly of a donor-acceptor-type molecule on a metal surface and in a crystal.","Physical chemistry chemical physics : PCCP","2023","25","19","13702","13707","10.1039/d2cp05982g","","","0.71073","MoKα","","0.1567","0.0652","","","0.1374","0.1865","","","","","","0.891","","","","has coordinates","284338","2023-06-05","04:59:55",""
"7246773","7.7218","0.0002","8.491","0.0002","13.0382","0.0003","90","","90","","90","","854.86","0.04","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C7 H14 O6 -","- C7 H14 O6 -","- C28 H56 O24 -","4","1","","Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.","Physical chemistry chemical physics : PCCP","2023","25","23","16048","16059","10.1039/d2cp05363b","","","1.54184","CuKα","","0.0225","0.0219","","","0.0549","0.0552","","","","","","1.054","","","","has coordinates","284979","2023-07-05","11:03:34",""
"7246774","6.105","0.0002","7.4158","0.0002","21.1354","0.0006","90","","90","","90","","956.87","0.05","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C7 H16 O7 -","- C7 H16 O7 -","- C28 H64 O28 -","4","1","","Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.","Physical chemistry chemical physics : PCCP","2023","25","23","16048","16059","10.1039/d2cp05363b","","","1.54184","CuKα","","0.0208","0.0206","","","0.0547","0.0548","","","","","","1.099","","","","has coordinates","284979","2023-07-05","11:03:37",""
"7246775","5.2396","0.0004","11.2244","0.0007","14.6702","0.001","90","","90","","90","","862.77","0.1","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C7 H14 O6 -","- C7 H14 O6 -","- C28 H56 O24 -","4","1","","Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.","Physical chemistry chemical physics : PCCP","2023","25","23","16048","16059","10.1039/d2cp05363b","","","1.54178","CuKα","","0.0258","0.0258","","","0.0676","0.0677","","","","","","1.126","","","","has coordinates","284979","2023-07-05","11:03:38",""
"7246776","5.2406","0.0002","11.2187","0.0004","14.6715","0.0006","90","","90","","90","","862.58","0.06","120","2","120","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C7 H14 O6 -","- C7 H14 O6 -","- C28 H56 O24 -","4","1","","Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.","Physical chemistry chemical physics : PCCP","2023","25","23","16048","16059","10.1039/d2cp05363b","","","1.54178","CuKα","","0.026","0.0258","","","0.068","0.0682","","","","","","1.11","","","","has coordinates","284979","2023-07-05","11:03:38",""
"7246777","7.3491","0.0002","7.3491","0.0002","34.1307","0.0012","90","","90","","90","","1843.37","0.1","120","2","120","2","","","","","","","","3","P 41 21 2","P 4abw 2nw","92","","","","- C14 H30 O13 -","- C14 H30 O13 -","- C56 H120 O52 -","4","0.5","","Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.","Physical chemistry chemical physics : PCCP","2023","25","23","16048","16059","10.1039/d2cp05363b","","","1.54184","CuKα","","0.0215","0.0213","","","0.0577","0.0579","","","","","","1.099","","","","has coordinates","284979","2023-07-05","11:03:38",""
"7246778","7.3472","0.0002","7.3472","0.0002","34.1458","0.0012","90","","90","","90","","1843.24","0.1","120","2","120","2","","","","","","","","3","P 41 21 2","P 4abw 2nw","92","","","","- C7 H15 O6.5 -","- C7 H15 O6.5 -","- C56 H120 O52 -","8","1","","Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.","Physical chemistry chemical physics : PCCP","2023","25","23","16048","16059","10.1039/d2cp05363b","","","1.54178","CuKα","","0.0255","0.0217","","","0.0583","0.0586","","","","","","1.092","","","","has coordinates","284979","2023-07-05","11:03:38",""
"7246779","9.262","0.0002","9.3748","0.0002","9.9796","0.0003","90","","90","","90","","866.52","0.04","127","2","127","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C7 H14 O6 -","- C7 H14 O6 -","- C28 H56 O24 -","4","1","","Tetrault, Timothy; Meredith, Reagan J.; Yoon, Mi-Kyung; Canizares, Christopher; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","One-bond <sup>13</sup>C-<sup>13</sup>C spin-coupling constants in saccharides: a comparison of experimental and calculated values by density functional theory using solid-state <sup>13</sup>C NMR and X-ray crystallography.","Physical chemistry chemical physics : PCCP","2023","25","23","16048","16059","10.1039/d2cp05363b","","","1.54178","CuKα","","0.0213","0.0213","","","0.054","0.054","","","","","","1.147","","","","has coordinates","284979","2023-07-05","11:03:38",""
"7246790","19.756","0.0004","19.756","0.0004","20.2456","0.0004","90","","90","","120","","6843.2","0.2","93","2","93","2","","","","","","","","6","P -3 c 1","-P 3 2""c","165","","[Cu(PPh2Et)2bcp(PF6)]","","- C27 H23 Cu0.5 F3 N P1.5 -","- C27 H23 Cu0.5 F3 N P1.5 -","- C324 H276 Cu6 F36 N12 P18 -","12","1","","Sanga, Masashi; Nakamura, Kosuke; Iwamura, Munetaka; Nozaki, Koichi; Takeda, Hiroyuki; Monma, Yu; Ishitani, Osamu","Structural change dynamics of heteroleptic Cu(I) complexes observed by ultrafast emission spectroscopy.","Physical chemistry chemical physics : PCCP","2023","25","23","15873","15884","10.1039/d3cp01473h","","","1.54184","CuKα","","0.0409","0.0395","","","0.1003","0.1012","","","","","","1.105","","","","has coordinates","284978","2023-07-05","11:03:12",""
"7246810","10.116","0.003","10.401","0.004","13.707","0.005","92.118","0.005","106.385","0.005","116.737","0.005","1212.9","0.7","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","","","- C52 H48 Cd2 N4 O19 -","- C52 H48 Cd2 N4 O19 -","- C52 H48 Cd2 N4 O19 -","1","0.5","","Song, Xiaoming; Dong, Wenzhuo; Hou, Xiufang; Zhao, Qingxia; Zhang, Zhuangzhuang; Ren, Yixia","The high fluorescence sensitivity property and quenching mechanism of one-dimensional Cd-HCIA-1 sensor for nitrobenzene.","Physical chemistry chemical physics : PCCP","2023","25","21","14907","14917","10.1039/d3cp00295k","","","0.71073","MoKα","","0.0332","0.0289","","","0.0713","0.0736","","","","","","1.062","","","","has coordinates","284342","2023-06-05","05:01:10",""
"7246847","7.0963","0.0005","9.7638","0.0007","12.7882","0.0007","111.519","0.006","96.992","0.005","92.865","0.006","813.85","0.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","6-chloro-1,2,3,4,9,10,11,12-octahydro- [1,4]-diazepine-[5,6,7-kl]-acridine monohydrochloride dihydrate","","- C15 H21 Cl2 N3 O2 -","- C15 H21 Cl2 N3 O2 -","- C30 H42 Cl4 N6 O4 -","2","1","","Mojzych, Ilona; Zawadzka, Anna; Kaczyńska, Katarzyna; Wojciechowski, Piotr; Zając, Dominika; Chotkowski, Maciej; Wiktorska, Katarzyna; Maurin, Jan K.; Mazur, Maciej","A tetrahydroacridine derivative and its conjugate with gold nanoparticles: promising agents for the treatment of Alzheimer's disease.","Physical chemistry chemical physics : PCCP","2023","25","25","16796","16806","10.1039/d3cp00767g","","","1.54178","CuKα","","0.088","0.0364","","","0.0702","0.0791","","","","","","0.762","","","","has coordinates","284977","2023-07-05","11:02:41",""
"7246848","17.0916","0.0003","17.0966","0.0002","17.6141","0.0002","90","","118.3","0.002","90","","4531.8","0.14","150","2","150","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C48 H61 B F4 N2 O -","- C48 H61 B F4 N2 O -","- C192 H244 B4 F16 N8 O4 -","4","2","","Jones, Rebecca L.; Morris, Louis J.; Collins Rice, Clement G.; Turner, Zoë R; O'Hare, Dermot","Hydrogen-bonding and resonance stabilisation effects in cationic bis(iminium) phenoxide diacids.","Physical chemistry chemical physics : PCCP","2023","25","22","15463","15468","10.1039/d3cp01881d","","x-ray","1.54184","CuKα","","0.0542","0.0502","","","0.1426","0.1486","","","","","","1.035","","","","has coordinates","284975","2023-07-05","11:02:04",""
"7246849","14.6277","0.0002","16.6892","0.0002","17.0756","0.0002","112.68","0.0013","96.2268","0.0012","105.711","0.0013","3594.61","0.1","150","","150","","","","","","","","","7","P -1","-P 1","2","","","","- C73.5 H54 B2 Cl3 F30 N3 O -","- C73.5 H54 B2 Cl3 F30 N3 O -","- C147 H108 B4 Cl6 F60 N6 O2 -","2","1","","Jones, Rebecca L.; Morris, Louis J.; Collins Rice, Clement G.; Turner, Zoë R; O'Hare, Dermot","Hydrogen-bonding and resonance stabilisation effects in cationic bis(iminium) phenoxide diacids.","Physical chemistry chemical physics : PCCP","2023","25","22","15463","15468","10.1039/d3cp01881d","","","1.5418","CuKα","","0.0653","0.0602","","0.1673","0.1608","0.1673","","","","","","0.9878","","","","has coordinates","284975","2023-07-05","11:02:05",""
"7246850","5.7701","0.0004","11.1748","0.0008","42.916","0.003","90","","90","","90","","2767.2","0.3","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","(ferrocenyl amine)-ITFE","(N,N-Dimethyl ferrocenyl amine)2.Iodo trifluoroethene","","- C28 H34 F3 Fe2 I N2 -","- C28 H34 F3 Fe2 I N2 -","- C112 H136 F12 Fe8 I4 N8 -","4","1","","Kreienborg, Nora M.; Otte, Felix; Strohmann, Carsten; Merten, Christian","Simultaneous observation of halogen-lone pair and halogen-π interactions of ferrocene derivatives under cryogenic conditions.","Physical chemistry chemical physics : PCCP","2023","25","22","15110","15114","10.1039/d3cp01661g","","x-ray","0.71073","MoKα","","0.0366","0.0327","","","0.0677","0.0687","","","","","","1.146","","","","has coordinates","284976","2023-07-05","11:02:16",""
"7246944","25.526","0.006","5.3037","0.0018","23.743","0.006","90","","116.39","0.009","90","","2879.4","1.4","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C42 H26 N2 O4 -","- C42 H26 N2 O4 -","- C168 H104 N8 O16 -","4","0.5","","Sosorev, Andrey Yu; Ponomarev, Igor I.; Dominskiy, Dmitry I.; Lyssenko, Konstantin A.; Parashchuk, Olga D.; Trukhanov, Vasily A.; Konstantinov, Vladislav G.; Dubinets, Nikita O.; Paraschuk, Dmitry Yu","Structure and properties of naphthalene-diimide <i>N</i>-functionalized with stilbene.","Physical chemistry chemical physics : PCCP","2023","25","29","19562","19575","10.1039/d3cp01582c","","","0.71073","MoKα","","0.0829","0.0596","","","0.1479","0.1677","","","","","","1.029","","","","has coordinates","285527","2023-08-05","09:35:33",""
"7246960","8.8648","0.0006","4.5145","0.0004","16.948","0.0016","90","","97.83","0.008","90","","671.94","0.1","140","1","140","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2A","","- C7 H5 N S -","- C7 H5 N S -","- C28 H20 N4 S4 -","4","1","","Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak","Quantitative evaluation of the electronic features involving ""nucleophilic-electrophilic"" character in the chalcogen sulfur.","Physical chemistry chemical physics : PCCP","2023","25","29","19427","19434","10.1039/d3cp02526h","","","0.71073","MoKα","","0.094","0.0893","","","0.2264","0.2285","","","","","","1.243","","","","has coordinates","285529","2023-08-05","09:35:48",""
"7246961","7.23","0.0004","7.9881","0.0004","8.7762","0.0005","90","","91.799","0.003","90","","506.61","0.05","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1B","","- C5 H4 O S -","- C5 H4 O S -","- C20 H16 O4 S4 -","4","1","","Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak","Quantitative evaluation of the electronic features involving ""nucleophilic-electrophilic"" character in the chalcogen sulfur.","Physical chemistry chemical physics : PCCP","2023","25","29","19427","19434","10.1039/d3cp02526h","","","0.71073","MoKα","","0.0449","0.0375","","","0.094","0.0983","","","","","","1.06","","","","has coordinates","285529","2023-08-05","09:35:49",""
"7246962","5.5255","0.0001","5.9089","0.0001","16.0342","0.0004","90","","90","","90","","523.511","0.018","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1A","","- C5 H4 O S -","- C5 H4 O S -","- C20 H16 O4 S4 -","4","1","","Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak","Quantitative evaluation of the electronic features involving ""nucleophilic-electrophilic"" character in the chalcogen sulfur.","Physical chemistry chemical physics : PCCP","2023","25","29","19427","19434","10.1039/d3cp02526h","","","0.71073","MoKα","","0.0315","0.0311","","","0.0881","0.0886","","","","","","1.112","","","","has coordinates","285529","2023-08-05","09:35:49",""
"7246963","13.2687","0.0004","7.8122","0.0002","8.0302","0.0002","90","","91.369","0.002","90","","832.15","0.04","140","2","140","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2B","","- C8 H4 F3 N S -","- C8 H4 F3 N S -","- C32 H16 F12 N4 S4 -","4","1","","Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak","Quantitative evaluation of the electronic features involving ""nucleophilic-electrophilic"" character in the chalcogen sulfur.","Physical chemistry chemical physics : PCCP","2023","25","29","19427","19434","10.1039/d3cp02526h","","","0.71073","MoKα","","0.0448","0.0337","","","0.0773","0.0837","","","","","","1.033","","","","has coordinates","285529","2023-08-05","09:35:49",""
"7246964","4.1013","0.0002","8.5014","0.0003","17.1726","0.0006","90","","90.856","0.002","90","","598.69","0.04","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1C","","- C5 H3 Br O S -","- C5 H3 Br O S -","- C20 H12 Br4 O4 S4 -","4","1","","Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak","Quantitative evaluation of the electronic features involving ""nucleophilic-electrophilic"" character in the chalcogen sulfur.","Physical chemistry chemical physics : PCCP","2023","25","29","19427","19434","10.1039/d3cp02526h","","","0.71073","MoKα","","0.0295","0.0235","","","0.0468","0.0489","","","","","","1.068","","","","has coordinates","285529","2023-08-05","09:35:49",""
"7246973","18.3848","0.0002","34.2944","0.0004","18.6956","0.0002","90","","96.282","0.001","90","","11716.7","0.2","100","1","100","1","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C228 H234 Ag10 Cu16 F24 O19 P4 S16 -","- C216 H204 Ag10 Cu16 F24 O16 P4 S16 -","- C432 H408 Ag20 Cu32 F48 O32 P8 S32 -","2","0.5","","Sun, Xueli; Li, Simin; Tian, Guolong; Gao, Yanli; Wei, Jianyu; Shen, Hui","Ag<sub>10</sub>Cu<sub>16</sub> nanoclusters with triple-ligand protection: total structure and electronic structure analysis.","Physical chemistry chemical physics : PCCP","2023","25","27","17901","17906","10.1039/d3cp02227g","","x-ray","1.54184","CuKα","","0.0986","0.0825","","","0.2456","0.2587","","","","","","1.076","","","","has coordinates,has disorder","285531","2023-08-05","09:36:11",""
"7246983","5.214","0.0002","23.4393","0.0008","25.016","0.0009","90","","90","","90","","3057.27","0.19","100.02","0.1","100.02","0.1","","","","","","","","3","P b c a","-P 2ac 2ab","61","2,3,3',4'-tetramethoxy-trans-stilbene","(E)-1-(3,4-dimethoxystyryl)-2,3-dimethoxybenzene","","- C18 H20 O4 -","- C18 H20 O4 -","- C144 H160 O32 -","8","1","","Pajzderska, Aleksandra; Wierzchowski, Marcin; Łażewski, Dawid; Gielara-Korzańska, Agnieszka; Korzański, Artur; Popenda, Łukasz; Jenczyk, Jacek; Juranyi, Fanni; Embs, Jan P.; Wąsicki, Jan","Experimental and theoretical insights into the structure and molecular dynamics of 2,3,3',4'-tetramethoxy-<i>trans</i>-stilbene - a chemopreventive agent.","Physical chemistry chemical physics : PCCP","2023","25","27","18481","18494","10.1039/d3cp01747h","","x-ray","0.71073","MoKα","","0.0581","0.044","","","0.1121","0.125","","","","","","1.024","","","","has coordinates","285530","2023-08-05","09:36:01",""
"7246995","27.449","0.006","5.9185","0.0012","7.8408","0.0017","90","","90","","90","","1273.8","0.5","296","2","296","2","","","","","","","","5","P c a 21","P 2c -2ac","29","3BTHMB","3BTHMB","","- C15 H11 N O3 S -","- C15 H11 N O3 S -","- C60 H44 N4 O12 S4 -","4","1","","Bhattacharyya, Arghyadeep; Bhakta, Viki; Guchhait, Nikhil","Structural isomerism induces pH dependent AIE-coupled ESIPT: an in-depth spectroscopic exploration with application in amine vapor sensing.","Physical chemistry chemical physics : PCCP","2023","25","26","17482","17495","10.1039/d3cp01703f","","","0.71073","MoKα","","0.0405","0.0368","","","0.0882","0.0908","","","","","","1.006","","","","has coordinates","285016","2023-07-06","01:00:33",""
"7246997","9.5399","0.0011","8.8744","0.0011","10.5124","0.0014","90","","116.97","0.005","90","","793.2","0.17","296","2","296","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C3 H2 N6 O6 -","- C3 H2 N6 O6 -","- C12 H8 N24 O24 -","4","1","","Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui","Regulation of stability and density of energetic materials <i>via</i> isomerism.","Physical chemistry chemical physics : PCCP","2023","25","30","20168","20172","10.1039/d3cp02039h","","","0.71073","MoKα","","0.0408","0.0306","","","0.064","0.0672","","","","","","1.071","","","","has coordinates","285532","2023-08-05","09:36:35",""
"7246998","7.0555","0.0007","12.4013","0.0014","9.011","0.001","90","","102.052","0.003","90","","771.06","0.14","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C3 H2 N6 O6 -","- C3 H2 N6 O6 -","- C12 H8 N24 O24 -","4","1","","Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui","Regulation of stability and density of energetic materials <i>via</i> isomerism.","Physical chemistry chemical physics : PCCP","2023","25","30","20168","20172","10.1039/d3cp02039h","","","0.71073","MoKα","","0.0553","0.0406","","","0.094","0.1035","","","","","","1.043","","","","has coordinates,has disorder","285532","2023-08-05","09:36:36",""
"7246999","4.882","0.0005","10.0306","0.001","8.9963","0.0009","90","","95.203","0.004","90","","438.73","0.08","170","","170","","","","","","","","","4","P 1 n 1","P -2yac","7","","","","- C3 H5 N7 O7 -","- C3 H5 N7 O7 -","- C6 H10 N14 O14 -","2","1","","Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui","Regulation of stability and density of energetic materials <i>via</i> isomerism.","Physical chemistry chemical physics : PCCP","2023","25","30","20168","20172","10.1039/d3cp02039h","","","0.71073","MoKα","","0.0607","0.0397","","","0.0794","0.0925","","","","","","1.101","","","","has coordinates","285532","2023-08-05","09:36:36",""
"7247000","6.4647","0.0007","15.866","0.002","10.027","0.0011","90","","96.745","0.004","90","","1021.3","0.2","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H7 N7 O8 -","- C3 H7 N7 O8 -","- C12 H28 N28 O32 -","4","1","","Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui","Regulation of stability and density of energetic materials <i>via</i> isomerism.","Physical chemistry chemical physics : PCCP","2023","25","30","20168","20172","10.1039/d3cp02039h","","","0.71073","MoKα","","0.1062","0.0554","","","0.1102","0.1382","","","","","","1.008","","","","has coordinates","285532","2023-08-05","09:36:36",""
"7247023","15.6071","0.0007","10.1092","0.0004","19.5816","0.0008","90","","110.641","0.005","90","","2891.2","0.2","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C34 H30 N2 O2 S -","- C34 H30 N2 O2 S -","- C136 H120 N8 O8 S4 -","4","1","","Kumar, Krishan; Karmakar, Anirban; Chen, Feng-Rong; Jou, Jwo-Huei; Ghosh, Subrata; Banik, Subrata; Kumar, Sunil","Rationally heteroarylated pyridines as hole transport materials for OLEDs.","Physical chemistry chemical physics : PCCP","2023","25","29","19648","19659","10.1039/d3cp01726e","","","1.54184","CuKα","","0.0643","0.0507","","","0.137","0.153","","","","","","1.022","","","","has coordinates","285528","2023-08-05","09:35:41",""
"7247120","4.5991","0.0001","10.1298","0.0003","19.1657","0.0004","79.202","0.003","83.246","0.002","77.704","0.001","854.15","0.04","99.9","0.5","99.9","0.5","","","","","","","","5","P -1","-P 1","2","","","","- C21 H15 F3 N3 O -","- C21 H15 F3 N3 O -","- C42 H30 F6 N6 O2 -","2","1","","Camargo, Bruno; Zajcewa, Irina; Pietrzak, Anna; Obijalska, Emilia; Szczytko, Jacek; Kaszyński, Piotr","Thermally induced dimensionality changes in derivatives of a ""super stable"" Blatter radical.","Physical chemistry chemical physics : PCCP","2023","25","34","22813","22818","10.1039/d3cp01298k","","","1.54184","CuKα","","0.0399","0.0365","","","0.1028","0.1056","","","","","","1.076","","","","has coordinates,has disorder","286197","2023-09-05","20:26:27",""
"7247121","7.9593","0.0002","9.5462","0.0002","13.0766","0.0003","87.499","0.003","78.856","0.002","66.872","0.001","895.92","0.04","99.9","0.4","99.9","0.4","","","","","","","","4","P -1","-P 1","2","","","","- C21 H12 F6 N3 -","- C21 H12 F6 N3 -","- C42 H24 F12 N6 -","2","1","","Camargo, Bruno; Zajcewa, Irina; Pietrzak, Anna; Obijalska, Emilia; Szczytko, Jacek; Kaszyński, Piotr","Thermally induced dimensionality changes in derivatives of a ""super stable"" Blatter radical.","Physical chemistry chemical physics : PCCP","2023","25","34","22813","22818","10.1039/d3cp01298k","","","1.54184","CuKα","","0.0359","0.0326","","","0.088","0.09","","","","","","1.04","","","","has coordinates","286197","2023-09-05","20:26:27",""
"7247242","10.89048","0.00015","9.54267","0.00014","10.63046","0.00015","90","","115.645","0.0004","90","","995.94","0.02","298","","298","","","","","","","","mechanochemical synthesis","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H7 N3 O3 -","- C10 H7 N3 O3 -","- C40 H28 N12 O12 -","4","1","","Scheurrell, Kerstin; B Martins, Inês C; Murray, Claire; Emmerling, Franziska","Exploring the role of solvent polarity in mechanochemical Knoevenagel condensation: <i>in situ</i> investigation and isolation of reaction intermediates.","Physical chemistry chemical physics : PCCP","2023","25","35","23637","23644","10.1039/d3cp02883f","powder diffraction","x-ray","0.8266","synchrotron","","","","","","","","","0.0353","1.73243","","","","","","","has coordinates","286812","2023-10-06","00:51:41",""
"7247252","6.061","0.0005","7.6912","0.0005","21.2829","0.0015","90","","90","","90","","992.13","0.13","173","","173","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C13 H10 O S -","- C13 H10 O S -","- C52 H40 O4 S4 -","4","1","","Harrington, Kristen; Hogan, David T.; Sutherland, Todd C.; Stamplecoskie, Kevin","Photophysical investigation into room-temperature emission from xanthene derivatives.","Physical chemistry chemical physics : PCCP","2023","25","36","24829","24837","10.1039/d3cp02802j","","","1.54178","CuKα","","0.033","0.0324","","","0.0856","0.0859","","","","","","1.085","","","","has coordinates","286811","2023-10-06","00:51:27",""
"7247253","11.7675","0.0003","13.1064","0.0004","11.8764","0.0004","90","","99.112","0.003","90","","1808.58","0.1","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C40 H0.5 In N9 O3 -","- C40 H24 In N9 O3 -","- C80 H48 In2 N18 O6 -","2","0.5","","Dou, Chang-Xun; Tian, Xu-Ke; Chen, Ying-Jun; Yin, Pei-Pei; Guo, Jia-Hui; Yang, Xiao-Gang; Guo, Yu-Ming; Ma, Lu-Fang","Fast photocatalytic degradation of rhodamine B using indium-porphyrin based cationic MOF under visible light irradiation.","Physical chemistry chemical physics : PCCP","2023","25","37","25139","25145","10.1039/d3cp03255h","","x-ray","0.71073","MoKα","","0.0495","0.039","","","0.1062","0.1122","","","","","","1.122","","","","has coordinates","286810","2023-10-06","00:51:02",""
"7247257","9.2402","0.0004","10.7034","0.0005","22.982","0.0012","90","","97.437","0.004","90","","2253.83","0.19","100","0.1","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C46 H50 N4 O8 S4 -","- C46 H50 N4 O8 S4 -","- C92 H100 N8 O16 S8 -","2","0.5","","Packman, Lachlan; Mallo, Neil; Raynor, Aaron; Gao, Mile; Babazadeh, Mohammad; Jin, Hui; Huang, David M.; Burn, Paul L.; Gentle, Ian R.; Shaw, Paul E.","The impact of film deposition and annealing on the nanostructure and dielectric constant of organic semiconductor thin films.","Physical chemistry chemical physics : PCCP","2023","25","35","23867","23878","10.1039/d3cp03038e","","x-ray","0.71073","MoKα","","0.0778","0.0613","","","0.1474","0.1574","","","","","","1.037","","","","has coordinates","286813","2023-10-06","00:51:52",""
"7247438","9.8862","0.0004","11.8127","0.0005","12.3102","0.0005","93.827","0.003","93.94","0.003","111.868","0.004","1324.38","0.1","102","3","102","3","","","","","","","","3","P -1","-P 1","2","","3TCNQ2NPE","","- C35 H19 N7 -","- C35 H19 N7 -","- C70 H38 N14 -","2","1","","Abou Taka, Ali; Reynolds, 3rd, Joseph E; Cole-Filipiak, Neil C; Shivanna, Mohana; Yu, Christine J.; Feng, Patrick; Allendorf, Mark D.; Ramasesha, Krupa; Stavila, Vitalie; McCaslin, Laura M.","Comparing the structures and photophysical properties of two charge transfer co-crystals.","Physical chemistry chemical physics : PCCP","2023","25","40","27065","27074","10.1039/d3cp03720g","","x-ray","1.54184","CuKα","","0.0431","0.0372","","","0.1021","0.1073","","","","","","1.031","","","","has coordinates","287424","2023-11-06","08:30:12",""
"7247439","6.7312","0.0003","36.6599","0.0013","9.515","0.0004","90","","106.283","0.004","90","","2253.79","0.17","99.95","0.1","99.95","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C27 H15 N5 -","- C27 H15 N5 -","- C108 H60 N20 -","4","1","","Abou Taka, Ali; Reynolds, 3rd, Joseph E; Cole-Filipiak, Neil C; Shivanna, Mohana; Yu, Christine J.; Feng, Patrick; Allendorf, Mark D.; Ramasesha, Krupa; Stavila, Vitalie; McCaslin, Laura M.","Comparing the structures and photophysical properties of two charge transfer co-crystals.","Physical chemistry chemical physics : PCCP","2023","25","40","27065","27074","10.1039/d3cp03720g","","x-ray","1.54184","CuKα","","0.1331","0.1237","","","0.333","0.3397","","","","","","1.085","","","","has coordinates,has disorder","287424","2023-11-06","08:30:22",""
"7247487","29.1334","0.0015","8.9809","0.0005","18.4512","0.001","90","","113.468","0.002","90","","4428.3","0.4","253","2","253","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C12 H18.86 F6 N Na O9 S2 -","- C12 H18.86 F6 N Na O9 S2 -","- C96 H150.88 F48 N8 Na8 O72 S16 -","8","1","","Kobayashi, Akira; Yamagami, Jun; Ranjan, Subham; Takamizawa, Satoshi; Honda, Hisashi","Solid state <sup>1</sup>H, <sup>7</sup>Li, and <sup>13</sup>C NMR studies on new ionic plastic crystals of crown ether-Li-TFSA complexes.","Physical chemistry chemical physics : PCCP","2023","25","40","27836","27847","10.1039/d3cp02614k","","","0.71073","MoKα","","0.0995","0.0845","","","0.2379","0.259","","","","","","0.974","","","","has coordinates,has disorder","287425","2023-11-06","08:30:34",""
"7247488","29.292","0.013","9.039","0.004","18.545","0.009","90","","113.231","0.014","90","","4512","4","296","2","296","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C12 H20 F6 N Na O9 S2 -","- C12 H20 F6 N Na O9 S2 -","- C96 H160 F48 N8 Na8 O72 S16 -","8","1","","Kobayashi, Akira; Yamagami, Jun; Ranjan, Subham; Takamizawa, Satoshi; Honda, Hisashi","Solid state <sup>1</sup>H, <sup>7</sup>Li, and <sup>13</sup>C NMR studies on new ionic plastic crystals of crown ether-Li-TFSA complexes.","Physical chemistry chemical physics : PCCP","2023","25","40","27836","27847","10.1039/d3cp02614k","","","0.71073","MoKα","","0.1833","0.1478","","","0.4292","0.4546","","","","","","3.055","","","","has coordinates,has disorder","287425","2023-11-06","08:30:34",""
"7247489","8.6128","0.0003","11.9192","0.0003","14.6382","0.0004","93.623","0.002","94.957","0.003","93.773","0.002","1490.27","0.08","123","2","123.15","","","","","","","","","6","P -1","-P 1","2","","N-methyl-N-propylpyrrolidinium (tetrakis)hexafluoroisopropoxy borate","","- C20 H22 B F24 N O4 -","- C20 H22 B F24 N O4 -","- C40 H44 B2 F48 N2 O8 -","2","1","","Duncan, Dale T.; Piper, Samantha L.; Forsyth, Maria; MacFarlane, Douglas R.; Kar, Mega","Fluoroborate ionic liquids as sodium battery electrolytes.","Physical chemistry chemical physics : PCCP","2023","25","40","27718","27730","10.1039/d3cp03694d","","","1.54184","CuKα","","0.0528","0.0455","","","0.1268","0.1329","","","","","","1.097","","","","has coordinates","287423","2023-11-06","08:29:37",""
"7247490","9.0301","0.0003","9.92","0.0003","14.9196","0.0004","85.444","0.003","80.521","0.003","77.435","0.003","1285.34","0.07","123","2","123.15","","","","","","","","","6","P -1","-P 1","2","","iso-butyl(diethyl)methyl phosphonium (tetrakis)trifluoroethoxy borate","","- C17 H30 B F12 O4 P -","- C17 H30 B F12 O4 P -","- C34 H60 B2 F24 O8 P2 -","2","1","","Duncan, Dale T.; Piper, Samantha L.; Forsyth, Maria; MacFarlane, Douglas R.; Kar, Mega","Fluoroborate ionic liquids as sodium battery electrolytes.","Physical chemistry chemical physics : PCCP","2023","25","40","27718","27730","10.1039/d3cp03694d","","","1.54184","CuKα","","0.0826","0.0705","","","0.1625","0.1695","","","","","","1.047","","","","has coordinates,has disorder","287423","2023-11-06","08:29:42",""
"7247491","17.6281","0.0002","18.6841","0.0002","28.371","0.0003","90","","96.401","0.001","90","","9286.17","0.18","123.15","","123.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","N-methyl-N-propylpyrrolidinium (tetrakis)trifluoroethoxy borate","","- C16 H26 B F12 N O4 -","- C16 H26 B F12 N O4 -","- C256 H416 B16 F192 N16 O64 -","16","4","","Duncan, Dale T.; Piper, Samantha L.; Forsyth, Maria; MacFarlane, Douglas R.; Kar, Mega","Fluoroborate ionic liquids as sodium battery electrolytes.","Physical chemistry chemical physics : PCCP","2023","25","40","27718","27730","10.1039/d3cp03694d","","","1.54184","CuKα","","0.1351","0.1216","","","0.3503","0.3587","","","","","","1.069","","","","has coordinates,has disorder","287423","2023-11-06","08:29:56",""
"7247496","11.3392","0.0006","5.6836","0.0002","24.2274","0.0011","90","","93.381","0.002","90","","1558.68","0.12","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H12 N2 S -","- C20 H12 N2 S -","- C80 H48 N8 S4 -","4","1","","Pradhan, Asit Kumar; Ray, Manaswini; Parthasarathy, Venkatakrishnan; Mishra, Ashok Kumar","Effects of donor and acceptor substituents on the photophysics of 4-ethynyl-2,1,3-benzothiadiazole derivatives.","Physical chemistry chemical physics : PCCP","2023","25","42","29327","29340","10.1039/d3cp03318j","","","0.71073","MoKα","","0.0689","0.0498","","","0.1226","0.1432","","","","","","1.08","","","","has coordinates","287421","2023-11-06","08:28:20",""
"7247497","18.867","0.005","10.278","0.003","8.239","0.002","90","","92.057","0.011","90","","1596.6","0.7","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 N2 S -","- C18 H16 N2 S -","- C72 H64 N8 S4 -","4","1","","Pradhan, Asit Kumar; Ray, Manaswini; Parthasarathy, Venkatakrishnan; Mishra, Ashok Kumar","Effects of donor and acceptor substituents on the photophysics of 4-ethynyl-2,1,3-benzothiadiazole derivatives.","Physical chemistry chemical physics : PCCP","2023","25","42","29327","29340","10.1039/d3cp03318j","","","0.71073","MoKα","","0.1407","0.1005","","","0.2729","0.2919","","","","","","1.162","","","","has coordinates,has disorder","287421","2023-11-06","08:28:30",""
"7247498","11.19827","0.00002","27.60749","0.00006","18.08478","0.00004","90","","90.5504","0.0002","90","","5590.76","0.02","223","","223","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C48 H35.787 O2 Si2 -","- C48 H35.7873 O2 Si2 -","- C288 H214.724 O12 Si12 -","6","3","","Tokoro, Yuichiro; Nakagawa, Tetsuya; Yamamoto, Shin-Ichi; Koizumi, Toshio; Oyama, Toshiyuki","Probing local structure of glass with orientation-dependent luminescence.","Physical chemistry chemical physics : PCCP","2023","25","41","28113","28118","10.1039/d3cp03565d","","x-ray","1.54184","CuKα","","0.0365","0.0358","","","0.1006","0.1014","","","","","","1.0446","","","","has coordinates,has disorder","287420","2023-11-06","08:28:02",""
"7247499","10.4534","0.0001","12.101","0.0001","13.6441","0.0001","110.811","0.001","104.524","0.001","95.283","0.001","1530.15","0.03","223","","223","","","","","","","","","4","P -1","-P 1","2","","","","- C40 H32 O2 Si2 -","- C40 H32 O2 Si2 -","- C80 H64 O4 Si4 -","2","1","","Tokoro, Yuichiro; Nakagawa, Tetsuya; Yamamoto, Shin-Ichi; Koizumi, Toshio; Oyama, Toshiyuki","Probing local structure of glass with orientation-dependent luminescence.","Physical chemistry chemical physics : PCCP","2023","25","41","28113","28118","10.1039/d3cp03565d","","x-ray","1.54184","CuKα","","0.041","0.0386","","","0.1022","0.1042","","","","","","1.0412","","","","has coordinates","287420","2023-11-06","08:28:03",""
"7247500","11.2799","0.0005","17.2391","0.0008","18.9684","0.0007","90","","102.339","0.001","90","","3603.3","0.3","93.15","","93.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C48 H36 O2 Si2 -","- C48 H36 O2 Si2 -","- C192 H144 O8 Si8 -","4","1","","Tokoro, Yuichiro; Nakagawa, Tetsuya; Yamamoto, Shin-Ichi; Koizumi, Toshio; Oyama, Toshiyuki","Probing local structure of glass with orientation-dependent luminescence.","Physical chemistry chemical physics : PCCP","2023","25","41","28113","28118","10.1039/d3cp03565d","","","0.71073","MoKα","","0.0412","0.0336","","","0.0823","0.0855","","","","","","1.0344","","","","has coordinates","287420","2023-11-06","08:28:03",""
"7247501","11.5209","0.0005","11.6461","0.0005","28.3488","0.0012","90.306","0.002","91.906","0.002","101.613","0.002","3723.5","0.3","223.15","","223.15","","","","","","","","","4","P 1","P 1","1","","","","- C48 H36 O2 Si2 -","- C48 H36 O2 Si2 -","- C192 H144 O8 Si8 -","4","4","","Tokoro, Yuichiro; Nakagawa, Tetsuya; Yamamoto, Shin-Ichi; Koizumi, Toshio; Oyama, Toshiyuki","Probing local structure of glass with orientation-dependent luminescence.","Physical chemistry chemical physics : PCCP","2023","25","41","28113","28118","10.1039/d3cp03565d","","","1.54178","CuKα","","0.0636","0.0609","","","0.1655","0.1751","","","","","","1.0498","","","","has coordinates","287420","2023-11-06","08:28:03",""
"7247522","19.102","0.0003","19.102","0.0003","90.1075","0.0013","90","","90","","120","","28474.1","0.8","100","0.1","100","0.1","","","","","","","","7","R -3 :H","-R 3","148","","","","- C144 H96 Ag9 Br24 Cl3 P8 Pt -","- C144 H96 Ag9 Br24 Cl3 P8 Pt -","- C864 H576 Ag54 Br144 Cl18 P48 Pt6 -","6","0.333333","","Wang, Meng; Li, Simin; Tang, Xiongkai; Zuo, Dongjie; Jia, Yanyuan; Guo, Shuo; Guan, Zong-Jie; Shen, Hui","One-step preparation of Pt/Ag nanoclusters for CO<sub>2</sub> transformation.","Physical chemistry chemical physics : PCCP","2023","25","44","30373","30380","10.1039/d3cp02736h","","x-ray","1.54184","CuKα","","0.0596","0.0398","","","0.0945","0.1008","","","","","","1.076","","","","has coordinates","288903","2024-01-06","09:52:20",""
"7247523","16.7168","0.0007","8.3892","0.0003","19.5667","0.0008","90","","100.287","0.004","90","","2699.94","0.19","223","","223","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C16 H32 F6 Li O8 P S4 -","- C16 H32 F6 Li O8 P S4 -","- C64 H128 F24 Li4 O32 P4 S16 -","4","1","","Ugata, Yosuke; Chen, Yichuan; Miyazaki, Shuhei; Sasagawa, Shohei; Ueno, Kazuhide; Watanabe, Masayoshi; Dokko, Kaoru","High-concentration LiPF<sub>6</sub>/sulfone electrolytes: structure, transport properties, and battery application.","Physical chemistry chemical physics : PCCP","2023","25","43","29566","29575","10.1039/d3cp04561g","","x-ray","0.71073","MoKα","","0.0596","0.0407","","","0.1069","0.1187","","","","","","1.022","","","","has coordinates,has disorder","288904","2024-01-06","09:52:46",""
"7247524","8.5408","0.0008","23.905","0.002","10.7593","0.0008","90","","91.014","0.007","90","","2196.4","0.3","223","","223","","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C5 H8 F3 Li O5 S2 -","- C5 H8 F3 Li O4.9993 S2 -","- C40 H64 F24 Li8 O39.9944 S16 -","8","1","","Ugata, Yosuke; Chen, Yichuan; Miyazaki, Shuhei; Sasagawa, Shohei; Ueno, Kazuhide; Watanabe, Masayoshi; Dokko, Kaoru","High-concentration LiPF<sub>6</sub>/sulfone electrolytes: structure, transport properties, and battery application.","Physical chemistry chemical physics : PCCP","2023","25","43","29566","29575","10.1039/d3cp04561g","","x-ray","0.71073","MoKα","","0.067","0.0568","","","0.1538","0.1631","","","","","","1.015","","","","has coordinates,has disorder","288904","2024-01-06","09:52:58",""
"7247572","7.2546","0.0001","28.912","0.0004","9.1504","0.0001","90","","92.873","0.001","90","","1916.84","0.04","100.02","0.1","100.02","0.1","","","","","","","","7","P 1 21/m 1","-P 2yb","11","","triphenylphospine sulfide pyrazine bis(1,3,5-trifluro-2,4,6-triiodobenzene)","","- C34 H19 F6 I6 N2 P S -","- C34 H19 F6 I6 N2 P S -","- C68 H38 F12 I12 N4 P2 S2 -","2","0.5","","Kumar, Lavanya; Dash, Sibananda G.; Leko, Katarina; Trzybiński, Damian; Bregović, Nikola; Cinčić, Dominik; Arhangelskis, Mihails","Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies.","Physical chemistry chemical physics : PCCP","2023","25","42","28576","28580","10.1039/d3cp04358d","","x-ray","0.71073","MoKα","","0.0243","0.0207","","","0.0471","0.0486","","","","","","1.1528","","","","has coordinates","287422","2023-11-06","08:29:05",""
"7247586","30.4965","0.0011","7.825","0.0002","23.6797","0.0008","90","","94.921","0.002","90","","5630","0.3","301","2","301","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C24 H64 N16 Sb4 Se10 Zn4 -","- C24 H64 N16 Sb4 Se10 Zn4 -","- C96 H256 N64 Sb16 Se40 Zn16 -","4","0.5","","Zhang, Lirong; Zhao, Huiling; Liu, Xin; Teri, Gele; Baiyin, Menghe","Syntheses, crystal structure, and photoelectric properties of two Zn-based chalcogenidoantimonates Zn-Sb-Q (Q = S, Se).","Physical chemistry chemical physics : PCCP","2023","25","43","29709","29717","10.1039/d3cp04074g","","","0.71073","MoKα","","0.11","0.0418","","","0.0642","0.0874","","","","","","1.076","","","","has coordinates","288905","2024-01-06","09:53:19",""
"7247587","25.9513","0.0011","25.9513","0.0011","9.8863","0.0007","90","","90","","90","","6658.1","0.6","273.15","","273.15","","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C16 H48 N10 S6 Sb2 Zn2 -","- C16 H48 N10 S6 Sb2 Zn2 -","- C128 H384 N80 S48 Sb16 Zn16 -","8","0.5","","Zhang, Lirong; Zhao, Huiling; Liu, Xin; Teri, Gele; Baiyin, Menghe","Syntheses, crystal structure, and photoelectric properties of two Zn-based chalcogenidoantimonates Zn-Sb-Q (Q = S, Se).","Physical chemistry chemical physics : PCCP","2023","25","43","29709","29717","10.1039/d3cp04074g","","","0.71073","MoKα","","0.0577","0.0472","","","0.1145","0.1207","","","","","","1.09","","","","has coordinates","288905","2024-01-06","09:53:28",""
"7247651","4.2102","0.0002","4.2102","0.0002","26.3814","0.0013","90","","90","","120","","404.98","0.03","273","2","293","2","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- As2 Eu In2 -","- As2 Eu In2 -","- As6 Eu3 In6 -","3","0.0833333","","Wu, D. S.; Na, S. H.; Li, Y. J.; Zhou, X. B.; Wu, W.; Song, Y. T.; Zheng, P.; Li, Z.; Luo, J. L.","Single-crystal growth, structure and thermal transport properties of the metallic antiferromagnet Zintl-phase β-EuIn<sub>2</sub>As<sub>2</sub>.","Physical chemistry chemical physics : PCCP","2024","26","11","8695","8703","10.1039/d3cp04524b","","","0.71073","MoKα","","0.0365","0.0365","","","0.0873","0.0873","","","","","","1.255","","","","has coordinates","291067","2024-04-05","00:17:25",""
"7247670","20.7416","0.0007","9.9967","0.0003","7.4017","0.0002","90","","107.298","0.003","90","","1465.31","0.08","373","2","373","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C20 H8 I3 N4 S10 -","- C20 H8 I3 N4 S10 -","- C40 H16 I6 N8 S20 -","2","0.25","","Montisci, Fabio; Lanza, Arianna; Fisch, Martin; Sonneville, Camille; Geng, Yan; Decurtins, Silvio; Reber, Christian; Liu, Shi-Xia; Macchi, Piero","High pressure behaviour of the organic semiconductor salt (TTF-BTD)<sub>2</sub>I<sub>3</sub>.","Physical chemistry chemical physics : PCCP","2023","25","45","31410","31417","10.1039/d3cp04220k","","x-ray","0.71073","MoKα","","0.0519","0.0371","","","0.0958","0.1053","","","","","","1.044","","","","has coordinates","288910","2024-01-06","09:56:57",""
"7247671","20.7153","0.0006","9.9754","0.0003","7.3562","0.0002","90","","107.185","0.002","90","","1452.25","0.07","323","2","323","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C20 H8 I3 N4 S10 -","- C20 H8 I3 N4 S10 -","- C40 H16 I6 N8 S20 -","2","0.25","","Montisci, Fabio; Lanza, Arianna; Fisch, Martin; Sonneville, Camille; Geng, Yan; Decurtins, Silvio; Reber, Christian; Liu, Shi-Xia; Macchi, Piero","High pressure behaviour of the organic semiconductor salt (TTF-BTD)<sub>2</sub>I<sub>3</sub>.","Physical chemistry chemical physics : PCCP","2023","25","45","31410","31417","10.1039/d3cp04220k","","x-ray","0.71073","MoKα","","0.0404","0.0326","","","0.0852","0.0905","","","","","","1.033","","","","has coordinates","288910","2024-01-06","09:57:12",""
"7247672","20.718","0.004","9.96","0.0008","7.3352","0.0008","90","","107.07","0.013","90","","1446.9","0.4","283","8","283","8","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C20 H8 I3 N4 S10 -","- C20 H8 I3 N4 S10 -","- C40 H16 I6 N8 S20 -","2","0.25","","Montisci, Fabio; Lanza, Arianna; Fisch, Martin; Sonneville, Camille; Geng, Yan; Decurtins, Silvio; Reber, Christian; Liu, Shi-Xia; Macchi, Piero","High pressure behaviour of the organic semiconductor salt (TTF-BTD)<sub>2</sub>I<sub>3</sub>.","Physical chemistry chemical physics : PCCP","2023","25","45","31410","31417","10.1039/d3cp04220k","","","0.7107","MoKα","","0.0484","0.031","","","0.0693","0.0737","","","","","","1.024","","","","has coordinates","288910","2024-01-06","09:57:22",""
"7247673","9.2114","0.0004","13.4808","0.0006","14.52","0.0007","76.969","0.002","75.035","0.001","72.648","0.001","1640.93","0.13","120","","120","","","","","","","","","5","P -1","-P 1","2","","NIS-NHAc","","- C18 H18 N2 O S2 -","- C18 H18 N2 O S2 -","- C72 H72 N8 O4 S8 -","4","2","","Xiao, Xiao; Mu, Tong; Sukhanov, Andrey A.; Zhou, Yihang; Yu, Peiran; Yu, Fabiao; Elmali, Ayhan; Zhao, Jianzhang; Karatay, Ahmet; Voronkova, Violeta K.","The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor-acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics.","Physical chemistry chemical physics : PCCP","2023","25","46","31667","31682","10.1039/d3cp04891h","","","0.71073","MoKα","","0.0875","0.0551","","","0.1271","0.1465","","","","","","1.025","","","","has coordinates","288907","2024-01-06","09:55:29",""
"7247674","10.1465","0.0004","12.0918","0.0006","16.0775","0.0006","71.168","0.001","85.399","0.001","83.566","0.002","1853.15","0.14","120","","120","","","","","","","","","5","P -1","-P 1","2","","Rho-NIS","","- C44 H44 N4 O2 S2 -","- C44 H44 N4 O2 S2 -","- C88 H88 N8 O4 S4 -","2","1","","Xiao, Xiao; Mu, Tong; Sukhanov, Andrey A.; Zhou, Yihang; Yu, Peiran; Yu, Fabiao; Elmali, Ayhan; Zhao, Jianzhang; Karatay, Ahmet; Voronkova, Violeta K.","The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor-acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics.","Physical chemistry chemical physics : PCCP","2023","25","46","31667","31682","10.1039/d3cp04891h","","","0.71073","MoKα","","0.132","0.0712","","","0.1543","0.1831","","","","","","1.014","","","","has coordinates","288907","2024-01-06","09:55:36",""
"7247675","6.2672","0.0006","14.7584","0.0012","17.2093","0.0013","90","","94.681","0.004","90","","1586.4","0.2","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","BNHMP","4-bromo-2-((E)-((Z)-(1-(naphthalen-2-yl)ethylidene)hydrazono)methyl)phenol","","- C19 H15 Br N2 O -","- C19 H15 Br N2 O -","- C76 H60 Br4 N8 O4 -","4","1","","Bhattacharyya, Arghyadeep; Das, Akash; Guchhait, Nikhil","Interrogating the nature of aggregates formed in a model azine based ESIPT coupled AIE active probe: stark differences in photodynamics in the solid state and aggregates in water.","Physical chemistry chemical physics : PCCP","2023","25","46","31702","31713","10.1039/d3cp03603k","","","0.71073","MoKα","","0.0342","0.0278","","","0.0727","0.0758","","","","","","1.069","","","","has coordinates","288908","2024-01-06","09:55:52",""
"7247679","8.716","0.0012","8.716","0.0012","10.946","0.002","90","","90","","120","","720.15","0.19","100.15","","100.15","","","","","","","","","4","R -3 :H","-R 3","148","","Pentachloronitrobenzene","","- C6 Cl5 N O2 -","- C6 Cl4.9998 N1.0002 O2.0004 -","- C18 Cl14.9994 N3.0006 O6.0012 -","3","0.166667","","Gebbia, Jonathan F.; Aristizabal, Andrés Henao; Negrier, Philippe; Aguilà, David; Tamarit, Josep Lluis; Pardo, Luis Carlos","Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation.","Physical chemistry chemical physics : PCCP","2023","25","44","30553","30562","10.1039/d3cp02633g","","","0.72931","synchrotron","","0.0435","0.0429","","","0.1355","0.1371","","","","","","1.107","","","","has coordinates,has disorder","288902","2024-01-06","09:51:40",""
"7247680","8.744","0.0012","8.744","0.0012","11.068","0.002","90","","90","","120","","732.86","0.19","200.15","","200.15","","","","","","","","","4","R -3 :H","-R 3","148","","Pentachloronitrobenzene","","- C6 Cl5 N O2 -","- C6 Cl4.9998 N1.0002 O2.0004 -","- C18 Cl14.9994 N3.0006 O6.0012 -","3","0.166667","","Gebbia, Jonathan F.; Aristizabal, Andrés Henao; Negrier, Philippe; Aguilà, David; Tamarit, Josep Lluis; Pardo, Luis Carlos","Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation.","Physical chemistry chemical physics : PCCP","2023","25","44","30553","30562","10.1039/d3cp02633g","","","0.72931","synchrotron","","0.058","0.0543","","","0.1341","0.1395","","","","","","0.882","","","","has coordinates,has disorder","288902","2024-01-06","09:51:50",""
"7247689","14.815","0.002","8.0553","0.0013","16.905","0.0019","90","","92.113","0.008","90","","2016.1","0.5","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H6 N30 O36 -","- C18 H6 N30 O36 -","- C36 H12 N60 O72 -","2","0.5","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0833","0.0488","","","0.1193","0.1407","","","","","","1.053","","","","has coordinates","288906","2024-01-06","09:54:01",""
"7247690","15.104","0.0012","8.246","0.001","17.1411","0.0012","90","","92.235","0.004","90","","2133.3","0.3","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H2 N10 O12 -","- C6 H2 N10 O12 -","- C36 H12 N60 O72 -","6","1.5","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0783","0.0453","","","0.1128","0.1319","","","","","","1.1","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247691","14.6452","0.001","7.9546","0.0007","16.7946","0.0009","90","","92.018","0.004","90","","1955.3","0.2","298.4","","298.4","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H N5 O6 -","- C3 H N5 O6 -","- C36 H12 N60 O72 -","12","3","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0761","0.0458","","","0.1243","0.143","","","","","","1.066","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247692","19.5713","0.0011","7.6509","0.0008","14.6982","0.0009","90","","127.661","0.002","90","","1742.3","0.2","298.4","","298.4","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C3 N5 O6 -","- C3 N5 O6 -","- C36 N60 O72 -","12","3","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0458","0.0399","","","0.1013","0.1053","","","","","","1.069","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247693","14.7836","0.0011","8.0383","0.0008","16.867","0.0012","90","","92.078","0.004","90","","2003.1","0.3","300.8","","300.8","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H N5 O6 -","- C3 H N5 O6 -","- C36 H12 N60 O72 -","12","3","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0767","0.0445","","","0.1081","0.1236","","","","","","1.051","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247694","19.3994","0.0012","7.5957","0.0008","14.5289","0.0016","90","","127.637","0.003","90","","1695.3","0.3","298.4","","298.4","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C3 N5 O6 -","- C3 N5 O6 -","- C36 N60 O72 -","12","3","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0412","0.0368","","","0.0993","0.1025","","","","","","1.089","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247695","19.319","0.002","7.5668","0.0013","14.458","0.003","90","","127.623","0.005","90","","1674","0.5","287.2","","287.2","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C3 N5 O6 -","- C3 N5 O6 -","- C36 N60 O72 -","12","3","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0522","0.0416","","","0.1072","0.1137","","","","","","1.017","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247696","14.937","0.0017","8.1341","0.0011","16.989","0.0017","90","","92.17","0.007","90","","2062.7","0.4","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H2 N10 O12 -","- C6 H2 N10 O12 -","- C36 H12 N60 O72 -","6","1.5","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0998","0.0512","","","0.1246","0.1499","","","","","","1.045","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247697","14.2569","0.0007","7.6573","0.0006","16.6118","0.0008","90","","92.197","0.003","90","","1812.17","0.19","298.4","","298.4","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H N5 O6 -","- C3 H N5 O6 -","- C36 H12 N60 O72 -","12","3","","Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R.","High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole.","Physical chemistry chemical physics : PCCP","2023","25","46","31646","31654","10.1039/d3cp04526a","","","0.71073","MoKα","","0.0546","0.0366","","","0.0969","0.1071","","","","","","1.041","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7247743","11.505","0.003","37.012","0.01","9.556","0.002","90","","111.92","0.005","90","","3775","1.6","294","","294","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","hydrazine bridged 3-pyrollyl BODIPY","","- C42 H32 B2 F4 N8 -","- C42 H32 B2 F4 N8 -","- C168 H128 B8 F16 N32 -","4","1","","Behera, Kanhu Charan; Ravikanth, Mangalampalli","A white light emitting single halochromic hydrazine bridged bis(3-pyrrolyl BODIPY) fluorophore.","Physical chemistry chemical physics : PCCP","2023","25","47","32584","32593","10.1039/d3cp04234k","","x-ray","0.71073","MoKα","","0.1607","0.0974","","","0.1954","0.213","","","","","","1.052","","","","has coordinates","288909","2024-01-06","09:56:17",""
"7247854","37.341","0.005","24.083","0.003","22.341","0.003","90","","125.295","0.002","90","","16398","4","170","","170","","","","","","","","","7","C 1 2/m 1","-C 2y","12","","","","- C216 H236 Ag55 Cu8 I12 P S24 -","- C216 H236 Ag55 Cu8 I12 P S24 -","- C432 H472 Ag110 Cu16 I24 P2 S48 -","2","0.25","","Tang, Li; Han, Qikai; Wang, Bin; Yang, Zhonghua; Song, Chunyuan; Feng, Guanyu; Wang, Shuxin","Constructing perfect cubic Ag-Cu alloyed nanoclusters through selective elimination of phosphine ligands.","Physical chemistry chemical physics : PCCP","2023","26","1","62","66","10.1039/d3cp04224c","","","0.71073","MoKα","","0.1541","0.071","","","0.1992","0.2576","","","","","","0.925","","","","has coordinates,has disorder","289637","2024-02-04","12:30:52",""
"7247861","9.9495","0.0002","11.559","0.0002","26.1562","0.0005","90","","90","","90","","3008.13","0.1","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C128 H168 O24 P8 -","8","2","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0261","0.0251","","","0.0674","0.0686","","","","","","1.066","","","","has coordinates","289644","2024-02-04","12:31:55",""
"7247862","10.2826","0.0003","6.9016","0.0002","11.6832","0.0003","90","","114.723","0.001","90","","753.12","0.04","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C32 H42 O6 P2 -","2","1","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0333","0.0329","","","0.0844","0.0848","","","","","","1.065","","","","has coordinates,has disorder","289644","2024-02-04","12:31:56",""
"7247863","10.2898","0.001","6.902","0.0006","11.6872","0.0009","90","","114.772","0.003","90","","753.65","0.12","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C32 H42 O6 P2 -","2","1","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0408","0.0375","","","0.0979","0.1013","","","","","","1.093","","","","has coordinates,has disorder","289644","2024-02-04","12:31:56",""
"7247864","9.9615","0.0006","11.5646","0.0007","26.2104","0.0014","90","","90","","90","","3019.5","0.3","150","2","150","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C16 H21 O3 P -","- C16 H21 O3 P -","- C128 H168 O24 P8 -","8","2","","Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška","Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach.","Physical chemistry chemical physics : PCCP","2024","26","3","2016","2024","10.1039/d3cp04099b","","","0.71073","MoKα","","0.0397","0.037","","","0.0935","0.0957","","","","","","1.071","","","","has coordinates","289644","2024-02-04","12:31:56",""
"7247875","9.1668","0.0003","13.6407","0.0005","20.9359","0.0007","90","","90.621","0.002","90","","2617.7","0.16","150","2","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C36 H22 B N S2 -","- C36 H22 B N S2 -","- C144 H88 B4 N4 S8 -","4","1","","Ye, Kaishun; Li, Gang; Li, Feiyang; Shi, Chao; Jiang, Zhen; Zhang, Fuzheng; Li, Qiuxia; Su, Jie; Song, Dandan; Yuan, Aihua","B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuning.","Physical chemistry chemical physics : PCCP","2024","26","3","2395","2401","10.1039/d3cp05304k","","","1.54178","CuKα","","0.0729","0.0644","","","0.1586","0.169","","","","","","1.029","","","","has coordinates","289642","2024-02-04","12:31:40",""
"7247876","12.1328","0.0006","12.2744","0.0005","19.0272","0.0009","103.921","0.003","97.005","0.003","98.421","0.003","2684","0.2","150","2","150","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H24 B N S2 -","- C36 H24 B N S2 -","- C144 H96 B4 N4 S8 -","4","2","","Ye, Kaishun; Li, Gang; Li, Feiyang; Shi, Chao; Jiang, Zhen; Zhang, Fuzheng; Li, Qiuxia; Su, Jie; Song, Dandan; Yuan, Aihua","B-embedded disulfide-bridged π-conjugated compounds: structures and optical tuning.","Physical chemistry chemical physics : PCCP","2024","26","3","2395","2401","10.1039/d3cp05304k","","","1.54178","CuKα","","0.0872","0.0765","","","0.2039","0.219","","","","","","1.068","","","","has coordinates","289642","2024-02-04","12:31:40",""
"7247880","8.855","0.0001","11.8895","0.0002","14.0612","0.0002","90","","97.636","0.001","90","","1467.26","0.04","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H40 Br8 Cu2 N6 O2 -","- C12 H40 Br8 Cu2 N6 O2 -","- C24 H80 Br16 Cu4 N12 O4 -","2","0.5","","Gao, Yingui; Xu, Zhihuang; Ye, Liwang; Wang, Yuanjie; Zhuang, Xinxin","A zero-dimensional hybrid copper(I) bromide single crystal with highly efficient green emission.","Physical chemistry chemical physics : PCCP","2024","26","3","2472","2477","10.1039/d3cp05140d","","","1.54184","CuKα","","0.0655","0.0632","","","0.1661","0.1769","","","","","","1.1","","","","has coordinates","289643","2024-02-04","12:31:46",""
"7247881","9.3987","0.0015","11.4649","0.0016","13.311","0.002","90","","103.835","0.005","90","","1392.7","0.4","100","2","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C32 H34 N4 O2 -","- C32 H34 N4 O2 -","- C64 H68 N8 O4 -","2","0.5","","Konopkina, Ekaterina A.; Gopin, Alexander V.; Pozdeev, Anton S.; Chernysheva, Maria G.; Kalle, Paulina; Pavlova, Elizaveta A.; Kalmykov, Stepan N.; Petrov, Vladimir G.; Borisova, Nataliya E.; Guda, Alexander A.; Matveev, Petr I.","Kinetic features of solvent extraction by N,O-donor ligands of f-elements: a comparative study of diamides based on 1,10-phenanthroline and 2,2'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","3","2548","2559","10.1039/d3cp05081e","","","0.71073","MoKα","","0.0957","0.0523","","","0.0975","0.1176","","","","","","1.021","","","","has coordinates","289641","2024-02-04","12:31:33",""
"7247882","23.43538","0.00016","23.43538","0.00016","12.3915","0.00013","90","","90","","90","","6805.62","0.1","100","2","100","2","","","","","","","","5","P -4","P -4","81","","","","- C10 H3.5 Cl0.5 N6.5 O18 -","- C8.287 H34.8937 Cl0.77075 N0.5222 O20.2549 -","- C66.296 H279.15 Cl6.166 N4.1776 O162.04 -","8","2","","Muromachi, Sanehiro; Takeya, Satoshi","Guest size effects on a robust structure of semiclathrate hydrates and their thermophysical properties.","Physical chemistry chemical physics : PCCP","2024","26","4","3315","3321","10.1039/d3cp04252a","","","1.54184","CuKα","","0.082","0.0763","","","0.2222","0.2305","","","","","","1.112","","","","has coordinates,has disorder","289640","2024-02-04","12:31:26",""
"7247884","8.6456","0.0014","10.4456","0.0017","12.352","0.002","82.605","0.002","79.325","0.002","82.289","0.002","1080.1","0.3","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H30 Cl3 Cu N O6 -","- C13.148 H30.296 Cl3 Cu N O6 -","- C26.296 H60.592 Cl6 Cu2 N2 O12 -","2","1","","Li, Wang; Xie, Miao; Zhang, Shi-Yong; Zeng, Cheng-Hui; Du, Zi-Yi; He, Chun-Ting","A confinement-regulated (H<sub>3</sub>C-NH<sub>3</sub>)<sup>+</sup> ion as a smallest dual-wheel rotator showing bisected rotation dynamics.","Physical chemistry chemical physics : PCCP","2024","26","9","7269","7275","10.1039/d3cp05406c","","","0.71073","MoKα","","0.052","0.0385","","","0.1016","0.1148","","","","","","1.014","","","","has coordinates,has disorder","290284","2024-03-04","20:46:05",""
"7247885","8.5399","0.0004","10.3775","0.0003","12.2132","0.0006","82.772","0.003","80.178","0.004","82.737","0.003","1051.91","0.08","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C13 H30 Cl3 Cu N O6 -","- C13.042 H30.084 Cl3 Cu N O6 -","- C26.084 H60.168 Cl6 Cu2 N2 O12 -","2","1","","Li, Wang; Xie, Miao; Zhang, Shi-Yong; Zeng, Cheng-Hui; Du, Zi-Yi; He, Chun-Ting","A confinement-regulated (H<sub>3</sub>C-NH<sub>3</sub>)<sup>+</sup> ion as a smallest dual-wheel rotator showing bisected rotation dynamics.","Physical chemistry chemical physics : PCCP","2024","26","9","7269","7275","10.1039/d3cp05406c","","","0.71073","MoKα","","0.0726","0.0659","","","0.2148","0.2176","","","","","","1.006","","","","has coordinates,has disorder","290284","2024-03-04","20:46:05",""
"7247917","7.6486","0.0003","16.7161","0.0008","9.7365","0.0004","90","","100.265","0.004","90","","1224.93","0.09","313","2","313","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0835","0.0493","","","0.1417","0.1588","","","","","","1.043","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247918","7.5549","0.0002","16.4113","0.0006","9.6428","0.0003","90","","100.365","0.003","90","","1176.06","0.07","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0374","0.0288","","","0.0615","0.0637","","","","","","1.053","","","","has coordinates","289638","2024-02-04","12:31:03",""
"7247919","7.6022","0.0003","16.4869","0.0007","9.6894","0.0004","90","","100.61","0.004","90","","1193.67","0.09","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0556","0.0383","","","0.0849","0.0895","","","","","","1.045","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247920","7.624","0.0003","16.576","0.0008","9.7148","0.0004","90","","100.584","0.004","90","","1206.82","0.09","273","2","273","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0669","0.0378","","","0.0855","0.0938","","","","","","1.059","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247921","7.5782","0.0002","16.4426","0.0006","9.6674","0.0003","90","","100.513","0.003","90","","1184.39","0.07","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.05","0.0304","","","0.0654","0.069","","","","","","1.069","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247922","7.6369","0.0003","16.6462","0.0008","9.7245","0.0004","90","","100.518","0.004","90","","1215.46","0.09","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C5 H14 Br3 Cd N -","- C5 H14 Br3 Cd N -","- C20 H56 Br12 Cd4 N4 -","4","1","","Xiao, Hui; Hu, Wei-Yu; Wang, Qing; Zeng, Cheng-Hui; Li, Hao-Hong; Liu, Haiming; Du, Zi-Yi; He, Chun-Ting","Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds.","Physical chemistry chemical physics : PCCP","2024","26","5","3974","3980","10.1039/d3cp05597c","","","0.71073","MoKα","","0.0655","0.0419","","","0.0947","0.1018","","","","","","1.061","","","","has coordinates,has disorder","289638","2024-02-04","12:31:03",""
"7247949","14.282","0.001","22.011","0.001","6.624","0.001","90","","90","","90","","2082.3","0.4","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","[(AgBr)2(4-pica)]n","","- C6 H8 Ag2 Br2 N2 -","- C6 H8 Ag2 Br2 N2 -","- C48 H64 Ag16 Br16 N16 -","8","1","","Zuffa, Caterina; Cappuccino, Chiara; Casali, Lucia; Emmerling, Franziska; Maini, Lucia","Liquid reagents are not enough for liquid assisted grinding in the synthesis of [(AgBr)(<i>n</i>-pica)]<sub><i>n</i></sub>.","Physical chemistry chemical physics : PCCP","2024","26","6","5010","5019","10.1039/d3cp04791a","powder diffraction","x-ray","1.535","CuKα","","","","","","","","","0.0337","1.08003","","","","","","","has coordinates","290283","2024-03-04","20:45:56",""
"7247950","24.605","0.003","6.2851","0.0005","14.305","0.0012","90","","110.938","0.009","90","","2066.1","0.4","293","2","293","2","","","","","","","solvothermal synthesis","5","C 1 2/c 1","-C 2yc","15","","[(AgBr)2(3-pica)]n","","- C6 H8 Ag2 Br2 N2 -","- C6 H8 Ag2 Br2 N2 -","- C48 H64 Ag16 Br16 N16 -","8","1","","Zuffa, Caterina; Cappuccino, Chiara; Casali, Lucia; Emmerling, Franziska; Maini, Lucia","Liquid reagents are not enough for liquid assisted grinding in the synthesis of [(AgBr)(<i>n</i>-pica)]<sub><i>n</i></sub>.","Physical chemistry chemical physics : PCCP","2024","26","6","5010","5019","10.1039/d3cp04791a","","x-ray","0.71073","MoKα","","0.1742","0.0726","","","0.0977","0.1277","","","","","","0.991","","","","has coordinates","290283","2024-03-04","20:45:57",""
"7247986","13.7163","0.0005","11.38","0.0003","18.1174","0.0005","90","","104.795","0.003","90","","2734.21","0.15","103.15","","103.15","","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","Coerulein B","","- C20 H10 O4 -","- C20 H10 O4 -","- C160 H80 O32 -","8","1","","Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro","Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst.","Physical chemistry chemical physics : PCCP","2024","26","5","4474","4479","10.1039/d3cp05585j","","x-ray","1.54184","CuKα","","0.0523","0.0495","","","0.1313","0.1332","","","","","","1.091","","","","has coordinates","289639","2024-02-04","12:31:11",""
"7247987","8.175","0.0005","8.5487","0.0004","13.274","0.0006","71.637","0.004","81.162","0.004","68.995","0.005","821.05","0.08","103.15","","103.15","","","","","","","","","4","P -1","-P 1","2","","Coerulein B sulfate","","- C20 H12 O8 S -","- C20 H12 O8 S -","- C40 H24 O16 S2 -","2","1","","Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro","Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst.","Physical chemistry chemical physics : PCCP","2024","26","5","4474","4479","10.1039/d3cp05585j","","x-ray","1.54184","CuKα","","0.0652","0.0599","","","0.1691","0.1765","","","","","","1.048","","","","has coordinates","289639","2024-02-04","12:31:12",""
"7247988","5.7811","0.0001","12.0613","0.0004","12.5328","0.0003","100.454","0.002","90.274","0.002","98.211","0.002","850.14","0.04","103.15","","103.15","","","","","","","","","5","P -1","-P 1","2","","CB-OTf","","- C42 H18 F6 O12 S2 -","- C42 H18 F6 O12 S2 -","- C42 H18 F6 O12 S2 -","1","0.5","","Tanioka, Masaru; Oyama, Masaya; Nakajima, Kaito; Mori, Minori; Harada, Mei; Matsuya, Yuji; Kamino, Shinichiro","Coerulein B: a water-soluble and water-compatible near-infrared photoredox catalyst.","Physical chemistry chemical physics : PCCP","2024","26","5","4474","4479","10.1039/d3cp05585j","","x-ray","1.54184","CuKα","","0.0349","0.0332","","","0.0887","0.0904","","","","","","1.046","","","","has coordinates","289639","2024-02-04","12:31:12",""
"7248018","15.8307","0.001","7.7891","0.0005","26.3237","0.0017","90","","90.248","0.002","90","","3245.9","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H22 Br2 N2 O4 -","- C13 H22 Br2 N2 O4 -","- C104 H176 Br16 N16 O32 -","8","2","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0558","0.0405","","","0.0879","0.0942","","","","","","1.033","","","","has coordinates,has disorder","290282","2024-03-04","20:45:46",""
"7248019","7.1669","0.0007","20.9465","0.0016","11.2346","0.001","90","","93.934","0.004","90","","1682.6","0.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H22 Br2 N2 O7 -","- C13 H22 Br2 N2 O7 -","- C52 H88 Br8 N8 O28 -","4","0.5","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0485","0.0386","","","0.0893","0.0922","","","","","","1.154","","","","has coordinates","290282","2024-03-04","20:45:47",""
"7248020","7.1348","0.0003","20.956","0.0008","11.0766","0.0004","90","","94.251","0.001","90","","1651.58","0.11","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H22 Cl2 N2 O7 -","- C13 H22 Cl2 N2 O7 -","- C52 H88 Cl8 N8 O28 -","4","0.5","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0424","0.0365","","","0.0888","0.0917","","","","","","1.081","","","","has coordinates,has disorder","290282","2024-03-04","20:45:47",""
"7248021","13.6546","0.0005","8.6106","0.0003","15.3908","0.0007","90","","104.962","0.002","90","","1748.21","0.12","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H21 I2 N2 O6 -","- C13 H21 I2 N2 O6 -","- C52 H84 I8 N8 O24 -","4","1","","Medvedev, Alexander G.; Medved'ko, Aleksei V.; Vener, Mikhail V.; Churakov, Andrei V.; Prikhodchenko, Petr V.; Vatsadze, Sergey Z.","Dioxygen-halogen bonding exemplified by crystalline peroxosolvates of <i>N</i>,<i>N</i>'-bis(haloacetyl) bispidines.","Physical chemistry chemical physics : PCCP","2024","26","6","5195","5206","10.1039/d3cp05834d","","","0.71073","MoKα","","0.0628","0.0497","","","0.0879","0.0917","","","","","","1.196","","","","has coordinates,has disorder","290282","2024-03-04","20:45:47",""
"7248029","20.3125","0.0009","10.3043","0.0005","17.1562","0.0008","90","","90","","90","","3590.9","0.3","110","","110","","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C41 H39 Cu I P3 -","- C41 H39 Cu I P3 -","- C164 H156 Cu4 I4 P12 -","4","1","","Lamahewage, Sujeewa N. S.; Atterberry, Benjamin A.; Dorn, Rick W.; Gi, Eunbyeol; Kimball, Maxwell R.; Blümel, Janet; Vela, Javier; Rossini, Aaron J.","Accelerated acquisition of wideline solid-state NMR spectra of spin 3/2 nuclei by frequency-stepped indirect detection experiments.","Physical chemistry chemical physics : PCCP","2024","26","6","5081","5096","10.1039/d3cp05055f","","","1.54178","CuKα","","0.0237","0.0223","","","0.0566","0.0573","","","","","","1.039","","","","has coordinates","290280","2024-03-04","20:45:30",""
"7248039","7.7886","0.0005","10.8558","0.0005","11.3845","0.0004","76.757","0.004","84.981","0.004","78.05","0.005","915.86","0.08","296.69","0.13","296.69","0.13","","","","","","","","3","P -1","-P 1","2","","","","- C24 H34 O -","- C24 H34 O -","- C48 H68 O2 -","2","1","","Alić, Jasna; Lončarić, Ivor; Etter, Martin; Rubčić, Mirta; Štefanić, Zoran; Šekutor, Marina; Užarević, Krunoslav; Stolar, Tomislav","Direct <i>in situ</i> measurement of polymorphic transition temperatures under thermo-mechanochemical conditions.","Physical chemistry chemical physics : PCCP","2024","26","6","4840","4844","10.1039/d3cp04364a","","x-ray","1.54184","CuKα","","0.1164","0.0914","","","0.2734","0.3245","","","","","","1.428","","","","has coordinates","290281","2024-03-04","20:45:36",""
"7248107","15.64","0.04","12.14","0.03","8.31","0.02","90","","112.61","0.03","90","","1457","6","170","2","170","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H6 Br4 N2 -","- C12 H6 Br4 N2 -","- C48 H24 Br16 N8 -","4","0.5","","McGehee, Keegan; Saito, Koichiro; Kwaria, Dennis; Minamikawa, Hiroyuki; Norikane, Yasuo","Releasing a bound molecular spring with light: a visible light-triggered photosalient effect tied to polymorphism.","Physical chemistry chemical physics : PCCP","2024","26","8","6834","6843","10.1039/d3cp04691e","","","0.71075","MoKα","","0.082","0.0626","","","0.1711","0.1846","","","","","","1.069","","","","has coordinates","290279","2024-03-04","20:45:21",""
"7248108","11.13","0.02","7.52","0.013","16.82","0.03","90","","109.223","0.019","90","","1329","4","170","2","170","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H6 Br4 N2 -","- C12 H6 Br4 N2 -","- C48 H24 Br16 N8 -","4","1","","McGehee, Keegan; Saito, Koichiro; Kwaria, Dennis; Minamikawa, Hiroyuki; Norikane, Yasuo","Releasing a bound molecular spring with light: a visible light-triggered photosalient effect tied to polymorphism.","Physical chemistry chemical physics : PCCP","2024","26","8","6834","6843","10.1039/d3cp04691e","","","0.71075","MoKα","","0.1802","0.1144","","","0.2395","0.2757","","","","","","1.119","","","","has coordinates","290279","2024-03-04","20:45:22",""
"7248109","23.3728","0.0011","8.6091","0.0004","14.1715","0.0007","90","","102.079","0.005","90","","2788.4","0.2","170.15","","170.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H6 Br4 N2 -","- C12 H6 Br4 N2 -","- C96 H48 Br32 N16 -","8","2","","McGehee, Keegan; Saito, Koichiro; Kwaria, Dennis; Minamikawa, Hiroyuki; Norikane, Yasuo","Releasing a bound molecular spring with light: a visible light-triggered photosalient effect tied to polymorphism.","Physical chemistry chemical physics : PCCP","2024","26","8","6834","6843","10.1039/d3cp04691e","","x-ray","0.71073","MoKα","","0.0788","0.0411","","","0.0836","0.0947","","","","","","1.015","","","","has coordinates,has disorder","290279","2024-03-04","20:45:22",""
"7248142","11.2201","0.0004","22.3582","0.0008","21.7383","0.0008","90","","101.343","0.0012","90","","5346.8","0.3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C85 H8 F24 O3 -","- C78 F24 O3 -","- C312 F96 O12 -","4","1","","Gracheva, Sofia V.; Tamm, Nadezhda B.; Lyssenko, Konstantin A.; Ioffe, Ilya N.; Lukonina, Natalia S.; Goryunkov, Alexey A.","Oxidative cage opening in the C<sub>70</sub> fullerene facilitated by preceding trifluoromethylation.","Physical chemistry chemical physics : PCCP","2024","26","10","8038","8042","10.1039/d3cp05480b","","","0.71073","MoKα","","0.1234","0.0693","","","0.1591","0.1847","","","","","","0.97","","","","has coordinates","291063","2024-04-05","00:15:57",""
"7248143","20.2976","0.0007","18.2848","0.0007","14.2099","0.0005","90","","99.129","0.002","90","","5207","0.3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C84 H8 F24 O2.21 -","- C84 H8 F24 O2.2067 -","- C336 H32 F96 O8.8268 -","4","1","","Gracheva, Sofia V.; Tamm, Nadezhda B.; Lyssenko, Konstantin A.; Ioffe, Ilya N.; Lukonina, Natalia S.; Goryunkov, Alexey A.","Oxidative cage opening in the C<sub>70</sub> fullerene facilitated by preceding trifluoromethylation.","Physical chemistry chemical physics : PCCP","2024","26","10","8038","8042","10.1039/d3cp05480b","","","0.71073","MoKα","","0.1694","0.0823","","","0.1721","0.2057","","","","","","1.033","","","","has coordinates,has disorder","291063","2024-04-05","00:15:58",""
"7248201","16.18","0.0008","16.18","0.0008","8.5692","0.0004","90","","90","","120","","1942.8","0.16","100","","100","","","","","","","","","4","P 3 1 c","P 3 -2c","159","","","","- C24.5 H67 Si7 Yb -","- C24.5007 H67.002 Si7.0002 Yb -","- C49.0014 H134.004 Si14.0004 Yb2 -","2","0.333333","","Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A.","Geometry and electronic structure of Yb(III)[CH(SiMe<sub>3</sub>)<sub>2</sub>]<sub>3</sub> from EPR and solid-state NMR augmented by computations.","Physical chemistry chemical physics : PCCP","2024","26","11","8734","8747","10.1039/d4cp00281d","","x-ray","0.71073","MoKα","K-L~3~","0.0197","0.0175","","","0.0351","0.0359","","","","","","1.037","","","","has coordinates,has disorder","291066","2024-04-05","00:17:17",""
"7248202","12.7256","0.0007","13.6737","0.0007","20.4896","0.0011","89.3522","0.0008","89.6376","0.0008","89.7839","0.0008","3565","0.3","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C28 H59 O Si4 Yb -","- C28 H59 O Si4 Yb -","- C112 H236 O4 Si16 Yb4 -","4","2","","Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A.","Geometry and electronic structure of Yb(III)[CH(SiMe<sub>3</sub>)<sub>2</sub>]<sub>3</sub> from EPR and solid-state NMR augmented by computations.","Physical chemistry chemical physics : PCCP","2024","26","11","8734","8747","10.1039/d4cp00281d","","x-ray","0.71073","MoKα","K-L~3~","0.0678","0.0394","","","0.0747","0.0863","","","","","","1.027","","","","has coordinates,has disorder","291066","2024-04-05","00:17:17",""
"7248203","12.6785","0.0003","14.3864","0.0003","22.0939","0.0005","106.806","0.002","102.024","0.002","90.3602","0.0019","3763.59","0.16","100.6","0.8","100.6","0.8","","","","","","","","5","P -1","-P 1","2","","","","- C35 H61 O2 Si2 Yb -","- C35 H61 O2 Si2 Yb -","- C140 H244 O8 Si8 Yb4 -","4","2","","Ashuiev, Anton; Allouche, Florian; Islam, Md Ashraful; Carvalho, José P; Sanders, Kevin J.; Conley, Matthew P.; Klose, Daniel; Lapadula, Giuseppe; Wörle, Michael; Baabe, Dirk; Walter, Marc D.; Pell, Andrew J.; Copéret, Christophe; Jeschke, Gunnar; Pintacuda, Guido; Andersen, Richard A.","Geometry and electronic structure of Yb(III)[CH(SiMe<sub>3</sub>)<sub>2</sub>]<sub>3</sub> from EPR and solid-state NMR augmented by computations.","Physical chemistry chemical physics : PCCP","2024","26","11","8734","8747","10.1039/d4cp00281d","","x-ray","0.71073","MoKα","K-L~3~","0.0761","0.0584","","","0.1398","0.1509","","","","","","1.092","","","","has coordinates","291066","2024-04-05","00:17:17",""
"7248220","15.2287","0.0015","23.0298","0.0018","5.8087","0.0004","90","","90","","90","","2037.2","0.3","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C17.5 H38.5 N2 O5.25 -","- C15 H31 N2 O4 -","- C60 H124 N8 O16 -","4","1","","Dobre, Ana; Koutsoukos, Spyridon; Philippi, Frederik; Rauber, Daniel; Kay, Christopher W. M.; Palumbo, Oriele; Roessler, Maxie M.; Welton, Tom","Understanding the effects of targeted modifications on the 1 : 2 Choline And GEranate structure.","Physical chemistry chemical physics : PCCP","2024","26","11","8858","8872","10.1039/d3cp05271k","","","0.71073","MoKα","","0.0876","0.0502","","","0.0944","0.1067","","","","","","0.956","","","","has coordinates","291068","2024-04-05","00:17:31",""
"7248271","19.5653","0.0003","16.6631","0.0002","14.1015","0.0002","90","","107.245","0.002","90","","4390.68","0.12","106","8","106","8","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","a-benzethizoyl-3-pyrrolyl BODIPY","","- C27 H19 B F2 N4 S -","- C27 H19 B F2 N4 S -","- C216 H152 B8 F16 N32 S8 -","8","1","","Behera, Kanhu Charan; Mohanty, Roshnara; Ravikanth, Mangalampalli","An α-benzithiazolyl 3-pyrrolyl BODIPY probe for ratiometric selective sensing of cyanide ions and bioimaging studies.","Physical chemistry chemical physics : PCCP","2024","26","7","5868","5878","10.1039/d3cp05230c","","x-ray","0.71073","MoKα","","0.0382","0.0348","","","0.094","0.0962","","","","","","1.07","","","","has coordinates","290073","2024-03-04","16:36:23",""
"7248306","19.7972","0.0005","5.6454","0.0002","19.9238","0.0005","90","","116.7","0.001","90","","1989.31","0.1","100","1","100","1","","","","","","","","3","C 1 2 1","C 2y","5","","","","- C12 H16 O2 -","- C12 H16 O2 -","- C96 H128 O16 -","8","2","","Dupont, Jennifer; Hartwig, Beppo; Le Barbu-Debus, Katia; Lepere, Valeria; Guillot, Regis; Suhm, Martin A.; Zehnacker, Anne","Homochiral <i>vs.</i> heterochiral preference in chiral self-recognition of cyclic diols.","Physical chemistry chemical physics : PCCP","2024","26","14","10610","10621","10.1039/d4cp00351a","","x-ray","1.54178","CuKα","","0.0307","0.0278","","","0.0656","0.0669","","","","","","1.04","","","","has coordinates","291065","2024-04-05","00:17:06",""
"7248313","22.8417","0.0004","5.94667","0.00013","10.39189","0.00016","90","","96.6449","0.0016","90","","1402.07","0.05","99.99","0.1","99.99","0.1","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C48 H96 O16 S4 -","- C48 H96 O16 S4 -","- C48 H96 O16 S4 -","1","0.25","","Soto-Suárez, Fátima M; Rojo-Portillo, Tania; Huerta, Eduardo H.; Aguilera-Cruz, Alejandro; Tapia-Bárcenas, Alberto; Contreras-Cruz, David Atahualpa; Toscano, Rubén A; Quiróz-García, Beatriz; Rojas-Aguilar, Aaron; Cortés-Guzmán, Fernando; Bacsa, John; Ramírez-Gualito, Karla; Barquera-Lozada, José Enrique; Cuevas, Gabriel","Stereoelectronic interactions are too weak to explain the molecular conformation in solid state of <i>cis</i>-2-<i>tert</i>-butyl-5-(<i>tert</i>-butylsulfonyl)-1,3-dioxane.","Physical chemistry chemical physics : PCCP","2024","26","13","10021","10028","10.1039/d3cp04914k","","x-ray","0.71073","MoKα","","0.0368","0.0238","","","0.0374","0.0405","","","","","","1.0177","","","","has coordinates","291064","2024-04-05","00:16:58",""
"7248361","8.8226","0.0006","11.5942","0.0009","25.3522","0.0018","90","","90","","90","","2593.3","0.3","296","2","296","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C4.48 H2.88 B0.32 F0.64 N0.64 O0.32 S0.32 -","- C4.48 H2.88 B0.32 F0.64 N0.64 O0.32 S0.32 -","- C112 H72 B8 F16 N16 O8 S8 -","25","6.25","","Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi","Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.","Physical chemistry chemical physics : PCCP","2024","26","15","11611","11617","10.1039/d4cp00101j","","","0.71073","MoKα","","0.0401","0.0338","","","0.079","0.0821","","","","","","1.039","","","","has coordinates","291699","2024-05-05","04:11:28",""
"7248362","7.9897","0.0008","11.3528","0.0011","34.408","0.003","90","","89.989","0.002","90","","3121","0.5","296","2","296.15","","","","","","","","","7","P -1","-P 1","2","","","","- C16 H14 B F2 N3 O S -","- C16.25 H14 B0.75 F2 N3 O S -","- C130 H112 B6 F16 N24 O8 S8 -","8","4","","Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi","Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.","Physical chemistry chemical physics : PCCP","2024","26","15","11611","11617","10.1039/d4cp00101j","","","0.71073","MoKα","","0.1473","0.0731","","","0.1594","0.1977","","","","","","1.018","","","","has coordinates","295862","2024-11-09","12:08:13",""
"7248363","7.157","0.001","15.248","0.0007","13.6954","0.0014","90","","105.109","0.001","90","","1442.9","0.3","296.15","","296.15","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C15 H11 B F2 N2 O2 S -","- C15 H11 B F2 N2 O2 S -","- C60 H44 B4 F8 N8 O8 S4 -","4","1","","Zheng, He; Li, Yan-Xue; Xiong, Wen-Chao; Wang, Xing-Cong; Gong, Shan-Shan; Pu, Shouzhi; Shi, Rongwei; Sun, Qi","Mechanistic insights into diversified photoluminescence behaviours of BF<sub>2</sub> complexes of <i>N</i>-benzoyl 2-aminobenzothiazoles.","Physical chemistry chemical physics : PCCP","2024","26","15","11611","11617","10.1039/d4cp00101j","","","0.71073","MoKα","","0.1862","0.1677","","","0.3992","0.4063","","","","","","1.121","","","","has coordinates","291699","2024-05-05","04:11:41",""
"7248379","9.8515","0.0002","18.7974","0.0004","7.0544","0.0001","90","","98.203","0.002","90","","1292.99","0.04","100","0.11","100","0.11","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Br7 Cs Nb3 S -","- Br7 Cs Nb3 S -","- Br28 Cs4 Nb12 S4 -","4","1","","Grahlow, Fabian; Strauß, Fabian; Scheele, Marcus; Ströbele, Markus; Carta, Alberto; Weber, Sophie F.; Kroeker, Scott; Romao, Carl P.; Meyer, H-Jürgen","Electronic structure and transport in the potential Luttinger liquids CsNb<sub>3</sub>Br<sub>7</sub>S and RbNb<sub>3</sub>Br<sub>7</sub>S.","Physical chemistry chemical physics : PCCP","2024","26","15","11789","11797","10.1039/d4cp00293h","","x-ray","1.54184","CuKα","","0.0276","0.0267","","","0.0714","0.0718","","","","","","1.044","","","","has coordinates","291701","2024-05-05","04:12:46",""
"7248380","7.0218","0.0007","9.8353","0.0015","18.445","0.003","90","","90","","90","","1273.8","0.3","100","0.14","100","0.14","","","","","","","","4","P m c 21","P 2c -2","26","","","","- Br7 Nb3 Rb S -","- Br7 Nb3 Rb S -","- Br28 Nb12 Rb4 S4 -","4","1","","Grahlow, Fabian; Strauß, Fabian; Scheele, Marcus; Ströbele, Markus; Carta, Alberto; Weber, Sophie F.; Kroeker, Scott; Romao, Carl P.; Meyer, H-Jürgen","Electronic structure and transport in the potential Luttinger liquids CsNb<sub>3</sub>Br<sub>7</sub>S and RbNb<sub>3</sub>Br<sub>7</sub>S.","Physical chemistry chemical physics : PCCP","2024","26","15","11789","11797","10.1039/d4cp00293h","","x-ray","0.71073","MoKα","","0.0587","0.054","","","0.1228","0.126","","","","","","1.006","","","","has coordinates","291701","2024-05-05","04:12:52",""
"7248383","23.8757","0.0006","23.8757","0.0006","17.6972","0.0005","90","","90","","120","","8736.7","0.4","296","2","296","2","","","","","","","","4","R -3 :H","-R 3","148","","","","- C33 H15 N9 O3 -","- C33 H15 N9 O3 -","- C396 H180 N108 O36 -","12","0.666667","","Kumar, Krishan; Karmakar, Anirban; Thakur, Diksha; Sharma, Dipanshu; Chen, Feng-Rong; Verma, Varsha; Nagar, Mangey Ram; Jou, Jwo-Huei; Banik, Subrata; Ghosh, Subrata","Self-assembled molecular network with waterwheel-like architecture: experimental and theoretical evaluation toward electron transport capabilities for optoelectronic devices.","Physical chemistry chemical physics : PCCP","2024","26","15","11922","11932","10.1039/d4cp00390j","","","1.54184","CuKα","","0.083","0.0682","","","0.1993","0.2149","","","","","","0.984","","","","has coordinates","291700","2024-05-05","04:12:13",""
"7248421","10.9104","0.0004","11.1907","0.0004","15.6859","0.0004","90","","90","","90","","1915.17","0.11","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C12 H8 O4 -","- C12 H8 O4 -","- C96 H64 O32 -","8","1","","Blasco-Brusola, Alejandro; Tamarit, Lorena; Navarrete-Miguel, Miriam; Roca-Sanjuán, Daniel; Miranda, Miguel A.; Vayá, Ignacio","Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry.","Physical chemistry chemical physics : PCCP","2024","26","17","13489","13496","10.1039/d4cp00830h","","x-ray","0.71073","MoKα","","0.0435","0.0348","","","0.0851","0.0901","","","","","","1.027","","","","has coordinates","291698","2024-05-05","04:10:20",""
"7248422","8.1365","0.0005","20.6845","0.0012","8.5612","0.0004","90","","97.619","0.002","90","","1428.12","0.14","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H12 O4 -","- C20 H12 O4 -","- C80 H48 O16 -","4","1","","Blasco-Brusola, Alejandro; Tamarit, Lorena; Navarrete-Miguel, Miriam; Roca-Sanjuán, Daniel; Miranda, Miguel A.; Vayá, Ignacio","Photolytic splitting of homodimeric quinone-derived oxetanes studied by ultrafast transient absorption spectroscopy and quantum chemistry.","Physical chemistry chemical physics : PCCP","2024","26","17","13489","13496","10.1039/d4cp00830h","","x-ray","0.71073","MoKα","","0.0429","0.0355","","","0.0887","0.0933","","","","","","1.057","","","","has coordinates","291698","2024-05-05","04:10:29",""
"7248549","10.606","0.01","18.313","0.016","10.75","0.01","90","","106.717","0.012","90","","2000","3","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","pent-3-yn-1-yltriphenylphosphonium iodide","","- C23 H22 I P -","- C23 H22 I P -","- C92 H88 I4 P4 -","4","1","","Donnecke, Sofia; Paul, Mathias; Williams, Peter J. H.; Chan, Serena; Tse, Veronica; Sachdeva, Jigyasa; Oliver, Allen G.; McIndoe, J. Scott; Paci, Irina","Mechanistic study of the atomic layer deposition of cobalt: a combined mass spectrometric and computational approach.","Physical chemistry chemical physics : PCCP","2024","26","19","14448","14455","10.1039/d4cp00093e","","","0.71073","MoKα","","0.0293","0.0222","","","0.046","0.0486","","","","","","1.043","","","","has coordinates","293290","2024-07-05","18:07:59",""
"7248550","11.1886","0.0011","17.4838","0.0016","11.8098","0.0011","90","","107.462","0.001","90","","2203.8","0.4","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","pent-3-yn-1-yltriphenylphosphonium hexafluorophosphate","","- C23 H22 F6 P2 -","- C23 H22 F6 P2 -","- C92 H88 F24 P8 -","4","1","","Donnecke, Sofia; Paul, Mathias; Williams, Peter J. H.; Chan, Serena; Tse, Veronica; Sachdeva, Jigyasa; Oliver, Allen G.; McIndoe, J. Scott; Paci, Irina","Mechanistic study of the atomic layer deposition of cobalt: a combined mass spectrometric and computational approach.","Physical chemistry chemical physics : PCCP","2024","26","19","14448","14455","10.1039/d4cp00093e","","","0.71073","MoKα","","0.052","0.0446","","","0.1116","0.1161","","","","","","1.053","","","","has coordinates,has disorder","293290","2024-07-05","18:07:59",""
"7248575","17.6763","0.0005","11.7042","0.0003","7.5524","0.0002","90","","94.84","0.001","90","","1556.92","0.07","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H16 Br N O2 -","- C18 H16 Br N O2 -","- C72 H64 Br4 N4 O8 -","4","1","","Siwawannapong, Kittipan; Diers, James R.; Magdaong, Nikki Cecil M.; Nalaoh, Phattananawee; Kirmaier, Christine; Lindsey, Jonathan S.; Holten, Dewey; Bocian, David F.","Extension of nature's NIR-I chromophore into the NIR-II region.","Physical chemistry chemical physics : PCCP","2024","26","19","14228","14243","10.1039/d4cp00779d","","","0.71073","MoKα","","0.0327","0.0309","","","0.0806","0.0817","","","","","","1.089","","","","has coordinates","293289","2024-07-05","18:07:43",""
"7248576","12.445","0.003","12.529","0.003","11.461","0.002","90","","93.804","0.005","90","","1783.1","0.7","100","2","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C19 H17 Br N2 O4 -","- C19 H17 Br N2 O4 -","- C76 H68 Br4 N8 O16 -","4","1","","Siwawannapong, Kittipan; Diers, James R.; Magdaong, Nikki Cecil M.; Nalaoh, Phattananawee; Kirmaier, Christine; Lindsey, Jonathan S.; Holten, Dewey; Bocian, David F.","Extension of nature's NIR-I chromophore into the NIR-II region.","Physical chemistry chemical physics : PCCP","2024","26","19","14228","14243","10.1039/d4cp00779d","","","0.71073","MoKα","","0.0417","0.0353","","","0.0872","0.0909","","","","","","1.032","","","","has coordinates,has disorder","293289","2024-07-05","18:07:43",""
"7248577","14.7636","0.0004","11.7049","0.0003","15.5223","0.0005","90","","113.075","0.001","90","","2467.75","0.12","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H29 Br N2 O4 -","- C27 H29 Br N2 O4 -","- C108 H116 Br4 N8 O16 -","4","1","","Siwawannapong, Kittipan; Diers, James R.; Magdaong, Nikki Cecil M.; Nalaoh, Phattananawee; Kirmaier, Christine; Lindsey, Jonathan S.; Holten, Dewey; Bocian, David F.","Extension of nature's NIR-I chromophore into the NIR-II region.","Physical chemistry chemical physics : PCCP","2024","26","19","14228","14243","10.1039/d4cp00779d","","","0.71073","MoKα","","0.0384","0.0349","","","0.0808","0.082","","","","","","1.189","","","","has coordinates,has disorder","293289","2024-07-05","18:07:43",""
"7248595","13.126","0.0008","10.3284","0.0006","6.8375","0.0004","90","","90","","90","","926.96","0.1","100","","100","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cl5 K2 N O Ru -","- Cl5 K2 N O Ru -","- Cl20 K8 N4 O4 Ru4 -","4","0.5","","Mikhailov, Artem A.; Gansmüller, Axel; Konieczny, Krzysztof A.; Pillet, Sébastien; Kostin, Gennadiy; Klüfers, Peter; Woike, Theo; Schaniel, Dominik","Local force constants and charges of the nitrosyl ligand in photoinduced NO linkage isomers in a prototypical ruthenium nitrosyl complex.","Physical chemistry chemical physics : PCCP","2024","26","21","15255","15267","10.1039/d4cp01374c","","","0.71073","MoKα","","0.0161","0.015","","","0.0289","0.0292","","","","","","1.025","","","","has coordinates","293293","2024-07-05","18:09:19",""
"7248667","22.181","0.004","26.777","0.006","31.548","0.007","90","","90","","90","","18738","7","150","2","150","2","","","","","","","synthesis as described","7","P 21 21 21","P 2ac 2ab","19","","","","- C156 H168 F9 N12 O15 S3 Yb -","- C156 H168 F9 N12 O15 S3 Yb -","- C624 H672 F36 N48 O60 S12 Yb4 -","4","1","","Sickinger, Annika; Grasser, Maxime; Baguenard, Bruno; Bensalah-Ledoux, Amina; Guy, Laure; Bui, Anh Thy; Guyot, Yannick; Dorcet, Vincent; Pointillart, Fabrice; Cador, Olivier; Guy, Stéphan; Maury, Olivier; Le Guennic, Boris; Riobé, François","Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes.","Physical chemistry chemical physics : PCCP","2024","26","21","15776","15783","10.1039/d4cp01286k","","x-ray","0.71073","MoKα","","0.0784","0.0485","","","0.1167","0.1354","","","","","","1.015","","","","has coordinates,has disorder","293294","2024-07-05","18:09:40",""
"7248668","22.207","0.004","26.8","0.005","31.519","0.005","90","","90","","90","","18758","6","150","2","150","2","","","","","","","synthesis as described","7","P 21 21 21","P 2ac 2ab","19","","","","- C156 H168 F9 N12 O15 S3 Yb -","- C156 H168 F9 N12 O15 S3 Yb -","- C624 H672 F36 N48 O60 S12 Yb4 -","4","1","","Sickinger, Annika; Grasser, Maxime; Baguenard, Bruno; Bensalah-Ledoux, Amina; Guy, Laure; Bui, Anh Thy; Guyot, Yannick; Dorcet, Vincent; Pointillart, Fabrice; Cador, Olivier; Guy, Stéphan; Maury, Olivier; Le Guennic, Boris; Riobé, François","Temperature-dependent NIR-CPL spectra of chiral Yb(III) complexes.","Physical chemistry chemical physics : PCCP","2024","26","21","15776","15783","10.1039/d4cp01286k","","x-ray","0.71073","MoKα","","0.15","0.0755","","","0.1806","0.2221","","","","","","0.977","","","","has coordinates,has disorder","293294","2024-07-05","18:09:40",""
"7248733","11.5061","0.0002","13.0272","0.0002","14.0938","0.0002","72.4941","0.0007","84.3059","0.0008","81.3692","0.0007","1988.62","0.05","173","","173","","","","","","","","","5","P 1","P 1","1","(S)-Flavin-Trp(OMe)","(S)-2-Amino-N-(4-(7',8'-dimethylisoalloxazin-10'-yl)phenylcarbonyl)-3-(1H-indol-3-yl)propanoic acid methyl ester","","- C37 H45 N6 O8.5 S3 -","- C37 H45 N6 O8.5 S3 -","- C74 H90 N12 O17 S6 -","2","2","","Oka, Yoshimi; Inoue, Katsuya","Time-resolved EPR observation of blue-light-induced radical ion pairs in a flavin-Trp dyad.","Physical chemistry chemical physics : PCCP","2024","26","23","16444","16448","10.1039/d3cp06219h","","","1.54178","CuKα","","0.0676","0.0614","","","0.1713","0.1781","","","","","","1.042","","","","has coordinates,has disorder","293291","2024-07-05","18:08:18",""
"7248734","7.6908","0.0013","5.7271","0.0004","27.006","0.002","90","","90.719","0.009","90","","1189.4","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0616","0.047","","","0.1123","0.1229","","","","","","1.122","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248735","7.2224","0.0011","5.6283","0.0004","26.087","0.002","90","","94.048","0.007","90","","1057.8","0.2","292.9","","292.9","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0758","0.0579","","","0.1495","0.1632","","","","","","1.267","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248736","7.1952","0.0004","5.6211","0.0003","26.01","0.003","90","","94.452","0.006","90","","1048.8","0.15","300.8","","300.8","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0347","0.025","","","0.062","0.067","","","","","","1.097","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248737","7.2334","0.0006","5.6302","0.0004","26.082","0.005","90","","94.001","0.008","90","","1059.6","0.2","298","","298","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0456","0.0295","","","0.0704","0.0779","","","","","","1.085","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248738","7.1472","0.0012","5.611","0.0004","25.939","0.002","90","","94.766","0.008","90","","1036.6","0.2","298.4","","298.4","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0497","0.0422","","","0.1073","0.1151","","","","","","1.133","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248739","7.6129","0.0013","5.7121","0.001","26.809","0.01","90","","90.448","0.018","90","","1165.8","0.5","275.6","","275.6","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0385","0.0258","","","0.0603","0.0691","","","","","","1.1857","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248740","7.0225","0.001","5.5811","0.0004","25.7121","0.0018","90","","95.797","0.007","90","","1002.59","0.18","298.4","","298.4","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0626","0.0524","","","0.1281","0.1361","","","","","","1.081","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248741","7.6153","0.0011","5.7099","0.0004","26.8265","0.0019","90","","90.275","0.007","90","","1166.5","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0671","0.0527","","","0.1371","0.1509","","","","","","1.118","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248742","7.9306","0.0012","5.7908","0.0007","27.809","0.004","90","","95.349","0.01","90","","1271.6","0.3","289.5","","289.5","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0785","0.0411","","","0.1028","0.1229","","","","","","1.09","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248743","7.3848","0.0011","5.6634","0.0004","26.3751","0.0019","90","","92.598","0.007","90","","1102","0.2","296","","296","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0508","0.0417","","","0.1029","0.1096","","","","","","1.109","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248744","7.2747","0.0016","5.6382","0.0006","26.176","0.003","90","","93.556","0.012","90","","1071.6","0.3","292.9","","292.9","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H20 N12 O6 -","- C24 H20 N12 O6 -","- C48 H40 N24 O12 -","2","0.5","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.081","0.0655","","","0.159","0.1728","","","","","","1.086","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248745","7.4571","0.0013","5.6784","0.0005","26.508","0.002","90","","91.931","0.009","90","","1121.8","0.2","296.1","","296.1","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0535","0.0404","","","0.1019","0.1117","","","","","","1.13","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248746","7.944","0.0007","5.7979","0.0005","27.874","0.002","90","","95.81","0.003","90","","1277.24","0.18","293","","293","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 N6 O3 -","- C12 H10 N6 O3 -","- C48 H40 N24 O12 -","4","1","","Christopher, Imogen L.; Liu, Xiaojiao; Lloyd, Hayleigh J.; Bull, Craig L.; Funnell, Nicholas P.; Portius, Peter; Michalchuk, Adam A. L.; Kennedy, Stuart R.; Pulham, Colin R.; Morrison, Carole A.","Tuning energetic properties through co-crystallisation - a high-pressure experimental and computational study of nitrotriazolone: 4,4'-bipyridine.","Physical chemistry chemical physics : PCCP","2024","26","23","16859","16870","10.1039/d4cp01595a","","","0.71073","MoKα","","0.0442","0.0418","","","0.1217","0.1242","","","","","","1.137","","","","has coordinates","293292","2024-07-05","18:09:10",""
"7248757","9.93653882","","9.93653882","","15.99433626","","90","","90","","120","","1367.62","","","","","","","","","","","","","1","P -3 m 1","-P 3 2""","164","","","","- Si -","- Si -","- Si58 -","58","4.83333","","Niu, Lujie; Zhang, Rui; Zhang, Qiang; Wang, Dong; Bi, Yanlei; Wen, Guangwu; Qin, Lu-Chang","Carbon-coated silicon/graphite oxide composites as anode materials for highly stable lithium-ion batteries.","Physical chemistry chemical physics : PCCP","2024","26","24","17292","17302","10.1039/d4cp01424c","","","","","","","","","","","","","","","","","","","","","has coordinates","293287","2024-07-05","18:07:06",""
"7248825","6.9645","0.0003","13.1363","0.0006","14.5331","0.0006","90","","93.668","0.004","90","","1326.88","0.1","100","0.11","100","0.11","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C19 H7 F4 N O -","- C19 H7 F4 N O -","- C76 H28 F16 N4 O4 -","4","1","","Deree, Yinon; Bogoslavsky, Benny; Schapiro, Igor; Gidron, Ori","The photochemistry and photophysics of benzoyl-carbazole.","Physical chemistry chemical physics : PCCP","2024","26","26","18048","18053","10.1039/d4cp01781a","","x-ray","0.71073","MoKα","","0.1142","0.072","","","0.1617","0.1806","","","","","","1.038","","","","has coordinates","293288","2024-07-05","18:07:28",""
"7248904","4.775","0.0002","11.0709","0.0005","22.9812","0.0009","90","","95.654","0.001","90","","1208.96","0.09","273","2","273.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H8 Br N O3 -","- C14 H8 Br N O3 -","- C56 H32 Br4 N4 O12 -","4","1","","Bhakta, Viki; Guchhait, Nikhil","Switching of photoinduced proton transfer from one six-membered hydrogen-bonded ring to other: a molecule of hydrazine and pH sensor.","Physical chemistry chemical physics : PCCP","2024","26","28","19290","19301","10.1039/d4cp01998a","","x-ray","0.71073","MoKα","","0.0487","0.0348","","","0.0636","0.0687","","","","","","1.11","","","","has coordinates","293943","2024-08-05","20:06:32",""
"7248990","8.6998","0.0004","13.2495","0.0005","18.6513","0.0008","90","","98.923","0.004","90","","2123.88","0.16","149.99","0.1","149.99","0.1","","","","","","","","6","I 1 2 1","I 2y","5","","","","- C20 H20 Cu2 I2 N2 O2 -","- C20 H20 Cu2 I2 N2 O2 -","- C80 H80 Cu8 I8 N8 O8 -","4","1","","Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.","A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).","Physical chemistry chemical physics : PCCP","2024","26","30","20576","20584","10.1039/d4cp01714e","","x-ray","1.54184","CuKα","","0.0346","0.034","","","0.0874","0.0883","","","","","","1.059","","","","has coordinates","293944","2024-08-05","20:06:52",""
"7248991","6.8645","0.0003","6.8645","0.0003","8.2138","0.0002","90","","90","","120","","335.19","0.02","300","","300","","","","","","","","","5","P 3 1 2","P 3 2","149","","Potassium Cadmium Tris(Dicyanoaurate)","","- C6 Au3 Cd K N6 -","- C6 Au3 Cd K N6 -","- C6 Au3 Cd K N6 -","1","0.166667","","Mojica, R.; Vázquez, M C; Torres, A. E.; Avila, Y.; Borja-Urby, R; Rodríguez-Hernández, J; Reguera, E.","A first principles study of the electronic structure and optical response of heterobimetallic M-dicyanoaurate-based coordination polymers (M = Mn, Co, Ni, Zn and Cd).","Physical chemistry chemical physics : PCCP","2024","26","30","20576","20584","10.1039/d4cp01714e","powder diffraction","","","CuKa","","","","","","","","","35.0194","1.564","","","","","","","has coordinates","293944","2024-08-05","20:06:53",""
"7249042","12.2872","0.0003","12.8272","0.0003","15.3688","0.0003","96.23","0.002","91.199","0.002","114.121","0.002","2192.03","0.09","100.01","0.1","100.01","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C56 H54 N4 O2 S -","- C56 H54 N4 O2 S -","- C112 H108 N8 O4 S2 -","2","1","","Polesiak, Emilia; Makowska-Janusik, Malgorzata; Drapala, Jakub; Zagorska, Malgorzata; Banasiewicz, Marzena; Kozankiewicz, Boleslaw; Kulszewicz-Bajer, Irena; Pron, Adam","Photophysical and redox properties of new donor-acceptor-donor (DAD) compounds containing benzothiadiazole (A) and dimethyldihydroacridine (D) units: a combined experimental and theoretical study.","Physical chemistry chemical physics : PCCP","2024","26","30","20690","20700","10.1039/d4cp02322f","","x-ray","1.54184","CuKα","","0.0423","0.0409","","","0.1092","0.1098","","","","","","1.021","","","","has coordinates,has disorder","293945","2024-08-05","20:07:02",""
"7249318","7.0942","0.0003","10.814","0.0005","12.5483","0.0006","79.409","0.001","79.146","0.001","76.001","0.001","907.66","0.07","273","2","273","2","","","","","","","","4","P -1","-P 1","2","","","","- C8.5 H13.1 N2 S0.5 -","- C8.5 H13.1 N2 S0.5 -","- C34 H52.4 N8 S2 -","4","2","","Shukla, Soni; Trivedi, Prince; Johnson, Delna; Sharma, Pulkit; Jha, Abhinav; Khan, Habiba; Thiruvenkatam, Vijay; Banerjee, Monisha; Bishnoi, Abha","Synthesis, crystal structure analysis, computational modelling and evaluation of anti-cervical cancer activity of novel 1,5-dicyclooctyl thiocarbohydrazone.","Physical chemistry chemical physics : PCCP","2024","","","","","10.1039/d4cp02286f","","","0.71073","MoKα","","0.0737","0.0529","","","0.1477","0.1652","","","","","","1.054","","","","has coordinates,has disorder","294710","2024-09-11","00:46:20",""