# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-30T00:02:44+02:00
# 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 volume = 16 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
"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",""
"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",""
"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",""
"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",""
"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",""