# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-22T05:01:41+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 'Molecular Systems Design & Engineering') AND volume = 4 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
"1554192","10.374","0.014","12.619","0.014","15.496","0.017","71.92","0.06","80.91","0.05","71.19","0.04","1822","4","122","2","122","2","","","","","","","","5","P -1","-P 1","2","","","","- C46 H27 B N8 O -","- C46 H27 B N8 O -","- C92 H54 B2 N16 O2 -","2","1","","Gotfredsen, Henrik; Kilde, Martin Drøhse; Santella, Marco; Kadziola, Anders; Nielsen, Mogens Brøndsted","Fluorescence switching with subphthalocyanine-dihydroazulene dyads","Molecular Systems Design & Engineering","2019","4","1","199","","10.1039/C8ME00075A","","","0.71073","MoKα","","0.0943","0.076","","","0.2092","0.2286","","","","","","1.023","","","","has coordinates","236866","2020-10-21","18:00:00",""
"1554193","7.6185","0.0007","16.5025","0.0016","14.1512","0.0014","90","","92.267","0.006","90","","1777.8","0.3","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Phenyl-capped tetra(aniline)-ES bis(perchlorate) tetrahydrofuran solvate; [TANI-ES](ClO4)2.2THF","N1,N1?-(1,4-phenylene)-bis(N4-phenylbenzene-1,4-diamine) dication bis(perchlorate) tetrahydrofuran solvate","","- C38 H42 Cl2 N4 O10 -","- C38 H42 Cl2 N4 O10 -","- C76 H84 Cl4 N8 O20 -","2","0.5","","Mills, Benjamin M.; Shao, Zhecheng; Flynn, Stephanie R.; Rannou, Patrice; Lindsay, David M.; Fey, Natalie; Faul, Charl F. J.","Tipping the polaron‒bipolaron balance: concentration and spin effects in doped oligo(aniline)s observed by UV-vis-NIR and TD-DFT","Molecular Systems Design & Engineering","2019","4","1","103","","10.1039/C8ME00082D","","","1.54184","CuKα","","0.0752","0.0582","","","0.1386","0.1506","","","","","","1.07","","","","has coordinates,has disorder","236867","2020-10-21","18:00:00",""
"1554627","7.6484","0.0013","16.154","0.003","11.156","0.002","90","","106.283","0.004","90","","1323.1","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 N8 O9 -","- C6 H6 N8 O9 -","- C24 H24 N32 O36 -","4","1","","Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen","Customization of the molecular structure to modulate the crystal packing style of energetic materials","Molecular Systems Design & Engineering","2019","4","5","1032","","10.1039/C9ME00051H","","","0.71073","MoKα","","0.0651","0.0499","","","0.1207","0.1307","","","","","","1.068","","","","has coordinates","237910","2020-10-21","18:00:00",""
"1554628","7.0912","0.0005","7.0912","0.0005","34.097","0.004","90","","90","","90","","1714.6","0.3","293","2","293","2","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","","","- C8 H8 N10 O14 -","- C8 H8 N10 O14 -","- C32 H32 N40 O56 -","4","0.5","","Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen","Customization of the molecular structure to modulate the crystal packing style of energetic materials","Molecular Systems Design & Engineering","2019","4","5","1032","","10.1039/C9ME00051H","","","0.71073","MoKα","","0.0427","0.039","","","0.0956","0.0978","","","","","","1.083","","","","has coordinates","237910","2020-10-21","18:00:00",""
"1554629","11.0661","0.0015","13.9316","0.0019","15.839","0.002","90","","90","","90","","2441.9","0.6","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C6 H6 N8 O8 -","- C6 H6 N8 O8 -","- C48 H48 N64 O64 -","8","1","","Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen","Customization of the molecular structure to modulate the crystal packing style of energetic materials","Molecular Systems Design & Engineering","2019","4","5","1032","","10.1039/C9ME00051H","","","0.71073","MoKα","","0.0598","0.0464","","","0.1049","0.111","","","","","","1.089","","","","has coordinates","237910","2020-10-21","18:00:00",""
"1554630","8.6068","0.0009","14.9193","0.0015","14.6169","0.0012","90","","110.458","0.005","90","","1758.5","0.3","273","2","273","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H30 I N3 -","- C13 H30 I N3 -","- C52 H120 I4 N12 -","4","1","","Xue, Boxin; Wang, Fen; Zheng, Jifu; Li, Shenghai; Zhang, Suobo","Highly stable polysulfone anion exchange membranes incorporated with bulky alkyl substituted guanidinium cations","Molecular Systems Design & Engineering","2019","4","5","1039","","10.1039/C9ME00064J","","","0.71073","MoKα","","0.0418","0.0332","","","0.0798","0.0855","","","","","","1.046","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1554631","9.9771","0.0009","18.0751","0.0017","8.9806","0.0008","90","","104.318","0.002","90","","1569.2","0.2","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H28 Cl N3 O2 -","- C13 H28 Cl N3 O2 -","- C52 H112 Cl4 N12 O8 -","4","0.5","","Xue, Boxin; Wang, Fen; Zheng, Jifu; Li, Shenghai; Zhang, Suobo","Highly stable polysulfone anion exchange membranes incorporated with bulky alkyl substituted guanidinium cations","Molecular Systems Design & Engineering","2019","4","5","1039","","10.1039/C9ME00064J","","","0.71073","MoKα","","0.0553","0.0465","","","0.1177","0.1246","","","","","","1.068","","","","has coordinates","237912","2020-10-21","18:00:00",""