# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-01T21:00:55+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 'IUCrJ') AND volume = 2 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
"1542771","19.0673","0.0006","9.8391","0.0002","20.5654","0.0006","90","","117.58","0.004","90","","3419.8","0.2","10","5","10","5","","","","","","","","9","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 B Cl F4 N2 O2 P2 Ru -","- C36 H30 B Cl F4 N2 O2 P2 Ru -","- C144 H120 B4 Cl4 F16 N8 O8 P8 Ru4 -","4","1","YC5003","Casaretto, Nicolas; Pillet, Sebastien; Bendeif, El Eulmi; Schaniel, Dominik; Gallien, Anna K. E.; Klüfers, Peter; Woike, Theo","Multiple light-induced NO linkage isomers in the dinitrosyl complex [RuCl(NO)~2~(PPh~3~)~2~]BF~4~ unravelled by photocrystallographic and IR analysis","IUCrJ","2015","2","1","35","44","10.1107/S2052252514023598","","","0.71073","MoKα","","0.0345","0.0275","","","0.0625","0.0663","","","","","","1.059","","","","has coordinates","178175","2020-10-21","18:00:00",""
"1542772","11.9247","0.0005","14.3066","0.0007","6.2444","0.0005","90","","90","","90","","1065.31","0.11","308","0.7","308","0.7","","","","","","","","5","P 21 21 2","P 2 2ab","18","Rochelle salt","Potassium sodium tartrate tetrahydrate","","- C4 H12 K Na O10 -","- C4 H12 K Na O10 -","- C16 H48 K4 Na4 O40 -","4","1","","Mo, Frode; Mathiesen, Ragnvald H.; Beukes, Jon Are; Vu, Khanh Minh","Rochelle salt ‒ a structural reinvestigation with improved tools. I. The high-temperature paraelectric phase at 308K","IUCrJ","2015","2","1","19","28","10.1107/S2052252514022155","","","0.60097","","","0.0371","0.0236","","","0.0579","0.0608","","","","","","0.997","","","","has coordinates","178176","2020-10-21","18:00:00",""
"1542773","10.6531","0.0007","11.2628","0.0007","14.4311","0.001","72.401","0.003","86.598","0.003","82.882","0.003","1637.3","0.19","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C61 H40 Ag4 F28 N4 O8 -","- C61 H40 Ag4 F28 N4 O8 -","- C61 H40 Ag4 F28 N4 O8 -","1","0.5","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0753","0.0649","","","0.1612","0.1673","","","","","","1.086","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542774","11.1146","0.0003","22.7107","0.0008","13.2046","0.0004","90","","111.785","0.002","90","","3095.07","0.17","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H18 Ag2 F14 N2 O4 -","- C28 H18 Ag2 F14 N2 O4 -","- C112 H72 Ag8 F56 N8 O16 -","4","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0619","0.0407","","","0.1029","0.1217","","","","","","1.048","","","","has coordinates","178177","2020-10-21","18:00:00",""
"1542775","11.375","0.0006","22.5963","0.001","13.346","0.0007","90","","113.472","0.002","90","","3146.5","0.3","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H18 Ag2 F14 N2 O4 -","- C28 H18 Ag2 F14 N2 O4 -","- C112 H72 Ag8 F56 N8 O16 -","4","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0825","0.0744","","","0.1842","0.1887","","","","","","1.117","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542776","27.578","0.003","9.267","0.001","21.211","0.002","90","","118.142","0.003","90","","4780","0.9","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H8 Ag2 F14 N2 O4 -","- C20 H8 Ag2 F14 N2 O4 -","- C160 H64 Ag16 F112 N16 O32 -","8","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.1218","0.0675","","","0.189","0.2299","","","","","","1.022","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542777","10.782","0.003","11.006","0.004","12.54","0.004","71.569","0.004","76.089","0.004","62.229","0.004","1241.4","0.7","173","2","173.15","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H8 Ag2 F14 N2 O4 -","- C20 H8 Ag2 F14 N2 O4 -","- C40 H16 Ag4 F28 N4 O8 -","2","1","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.1211","0.0804","","","0.2224","0.272","","","","","","1.051","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542778","10.6658","0.0015","11.2395","0.0014","14.325","0.002","72.054","0.002","86.608","0.003","83.149","0.003","1621.6","0.4","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C62.275 H42.55 Ag4 F28 N4 O8 -","- C62.275 H42.55 Ag4 F28 N4 O8 -","- C62.275 H42.55 Ag4 F28 N4 O8 -","1","0.5","","Wright, James S.; Vitórica-Yrezábal, Iñigo J.; Adams, Harry; Thompson, Stephen P.; Hill, Adrian H.; Brammer, Lee","Solvent-vapour-assisted pathways and the role of pre-organization in solid-state transformations of coordination polymers","IUCrJ","2015","2","2","188","197","10.1107/S2052252515000147","","","0.71073","MoKα","","0.0997","0.0709","","","0.1833","0.2074","","","","","","1.0196","","","","has coordinates,has disorder","178177","2020-10-21","18:00:00",""
"1542779","24.843","0.002","12.245","0.0011","15.7202","0.0014","90","","109.498","0.0016","90","","4507.9","0.7","295","2","295","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0522","0.0371","","","0.0898","0.0981","","","","","","1.01","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542780","24.746","0.002","12.2117","0.001","15.6525","0.0013","90","","109.192","0.001","90","","4467.2","0.6","170","2","170","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0433","0.0323","","","0.0845","0.0912","","","","","","1.046","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542781","24.817","0.013","12.241","0.007","15.714","0.008","90","","109.39","0.011","90","","4503","4","295","2","295","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0708","0.0573","","","0.1533","0.1662","","","","","","1.052","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542782","24.638","0.002","12.1718","0.001","15.5632","0.0013","90","","108.782","0.001","90","","4418.7","0.6","170","2","170","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0522","0.0448","","","0.1154","0.1224","","","","","","1.057","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542783","24.525","0.002","12.1433","0.0011","15.4964","0.0014","90","","108.492","0.001","90","","4376.8","0.7","95","2","95","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C54 H42 N2 O8 Zn2 -","- C54 H42 N2 O8 Zn2 -","- C216 H168 N8 O32 Zn8 -","4","1","","Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.","Second harmonic generation from the `centrosymmetric' crystals","IUCrJ","2015","2","3","317","321","10.1107/S2052252515002183","","","0.71073","MoKα","","0.0419","0.0372","","","0.0966","0.1012","","","","","","1.032","","","","has coordinates","178178","2020-10-21","18:00:00",""
"1542784","9.076","0.0013","8.9616","0.0013","22.501","0.003","90","","93.554","0.007","90","","1826.6","0.4","150","2","150","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C39 H46 N6 O7 -","- C39 H46 N6 O7 -","- C78 H92 N12 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0824","0.0579","","","0.1202","0.1304","","","","","","1.036","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542785","15.831","0.002","9.3122","0.0013","20.211","0.003","90","","104.415","0.007","90","","2885.7","0.7","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C31 H34 N4 O7 -","- C31 H34 N4 O7 -","- C124 H136 N16 O28 -","4","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1113","0.0628","","","0.1398","0.1626","","","","","","0.959","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542786","9.3506","0.0007","10.912","0.0008","13.002","0.001","76.798","0.005","84.048","0.006","81.58","0.006","1274.26","0.17","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N2 O9 -","- C27 H30 N2 O9 -","- C54 H60 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0684","0.0523","","","0.1426","0.1587","","","","","","0.929","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542787","9.3202","0.001","10.7538","0.0012","12.9869","0.0014","79.471","0.006","85.133","0.006","82.377","0.006","1266","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H30 N2 O8 -","- C27 H30 N2 O8 -","- C54 H60 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0913","0.0698","","","0.187","0.2016","","","","","","1.055","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542788","9.8334","0.0007","10.7098","0.0008","13.079","0.0009","102.815","0.007","95.031","0.007","106.846","0.007","1268.3","0.17","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H26 N2 O9 -","- C29 H26 N2 O9 -","- C58 H52 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.045","0.04","","","0.1062","0.1097","","","","","","1.05","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542789","9.806","0.002","10.778","0.002","13.055","0.003","102.833","0.007","94.525","0.007","106.943","0.007","1271.6","0.5","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H18 N2 O8 -","- C29 H18 N2 O8 -","- C58 H36 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0952","0.0748","","","0.202","0.2137","","","","","","1.064","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542790","9.844","0.005","10.636","0.006","13.071","0.007","98.324","0.007","94.601","0.007","107.947","0.008","1276.9","1.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H22 N3 O7 -","- C30 H22 N3 O7 -","- C60 H44 N6 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0523","0.0427","","","0.108","0.1137","","","","","","1.042","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542791","10.0222","0.0012","12.8756","0.0016","15.0597","0.0018","81.685","0.006","83.118","0.006","76.273","0.005","1860.6","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C45 H36 N6 O8 -","- C45 H36 N6 O8 -","- C90 H72 N12 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0606","0.0452","","","0.1221","0.1343","","","","","","0.876","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542792","10.1899","0.0009","11.6532","0.0011","13.0214","0.0012","97.351","0.007","95.446","0.007","115.237","0.008","1367.8","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H28 N2 O9 -","- C31 H28 N2 O9 -","- C62 H56 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0773","0.0511","","","0.1199","0.1323","","","","","","1.022","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542793","10.0381","0.0007","11.5707","0.0008","13.0194","0.0009","76.744","0.005","84.502","0.006","65.573","0.005","1340.13","0.17","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H28 N2 O8 -","- C31 H28 N2 O8 -","- C62 H56 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0843","0.0566","","","0.1447","0.1618","","","","","","1.033","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542794","9.9867","0.0015","11.2949","0.0017","13.04","0.002","79.558","0.006","85.192","0.006","66.082","0.005","1322.2","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H26 N3 O8 -","- C30 H26 N3 O8 -","- C60 H52 N6 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1143","0.0634","","","0.1516","0.1776","","","","","","1.021","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542795","18.0656","0.0011","11.6584","0.0006","16.661","0.001","90","","115.565","0.002","90","","3165.5","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C39 H30 N4 O7 -","- C39 H30 N4 O7 -","- C156 H120 N16 O28 -","4","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0621","0.0468","","","0.1089","0.1188","","","","","","1.039","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542796","21.831","0.005","12.904","0.003","15.876","0.004","90","","101.912","0.007","90","","4376.1","1.8","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C27 H20 N2 O7 -","- C27 H20 N2 O7 -","- C216 H160 N16 O56 -","8","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0992","0.0545","","","0.1287","0.1497","","","","","","1.05","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542797","9.8782","0.0008","11.5881","0.001","13.041","0.001","76.595","0.005","85.792","0.006","67.035","0.005","1336.8","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H30 N2 O8 -","- C31 H30 N2 O8 -","- C62 H60 N4 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0744","0.0544","","","0.1357","0.1479","","","","","","1.042","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542798","20.028","0.003","10.5025","0.0013","16.5786","0.0018","90","","108.851","0.004","90","","3300.2","0.7","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C39 H34 N4 O7 -","- C39 H34 N4 O7 -","- C156 H136 N16 O28 -","4","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0689","0.045","","","0.1007","0.1133","","","","","","1.043","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542799","13.3624","0.0004","10.554","0.0004","32.5542","0.001","90","","95.517","0.003","90","","4569.7","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H22 N2 O7 -","- C27 H22 N2 O7 -","- C216 H176 N16 O56 -","8","2","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0818","0.053","","","0.1268","0.1499","","","","","","1.023","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542800","10.0918","0.0017","11.4244","0.0019","13.052","0.002","98.573","0.007","95.19","0.007","115.078","0.008","1327.7","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H26 N4 O8 -","- C29 H26 N4 O8 -","- C58 H52 N8 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1232","0.0898","","","0.2511","0.2647","","","","","","1.168","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542801","21.647","0.003","12.8623","0.0016","15.712","0.002","90","","101.543","0.007","90","","4286.2","1","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C25 H18 N4 O7 -","- C25 H18 N4 O7 -","- C200 H144 N32 O56 -","8","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0743","0.0517","","","0.1221","0.1362","","","","","","0.887","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542802","8.1859","0.0013","12.787","0.002","13.173","0.002","83.634","0.006","83.848","0.006","73.246","0.005","1308.1","0.4","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H26 N2 O9 -","- C31 H26 N2 O9 -","- C62 H52 N4 O18 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0697","0.0544","","","0.1369","0.1435","","","","","","1.075","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542803","8.416","0.003","12.297","0.004","13.111","0.004","87.1","0.006","84.103","0.006","73.503","0.005","1293.8","0.7","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C33 H22 N3 O7 -","- C33 H22 N3 O7 -","- C66 H44 N6 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1894","0.0845","","","0.1788","0.2156","","","","","","0.987","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542804","9.9945","0.0003","13.4346","0.0004","17.822","0.0005","81.016","0.001","78.335","0.001","86.046","0.001","2313.09","0.12","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C58 H42 N7 O8 -","- C58 H42 N7 O8 -","- C116 H84 N14 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.069","0.0456","","","0.107","0.1203","","","","","","1.03","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542805","9.48","0.0007","11.2614","0.0009","13.5129","0.001","104.785","0.004","108.855","0.004","90.687","0.004","1312.95","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C33 H22 N3 O8 -","- C33 H22 N3 O8 -","- C66 H44 N6 O16 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0665","0.0456","","","0.1132","0.1226","","","","","","0.994","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542806","4.983","","15.381","","18.142","","112.21","","94.99","","94.92","","1271.77","","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C33 H22 N3 O7 -","- C33 H22 N3 O7 -","- C66 H44 N6 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1155","0.0614","","","0.1293","0.1549","","","","","","0.966","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542807","9.8066","0.0009","10.4874","0.001","13.0073","0.0012","97.993","0.007","94.646","0.007","108.15","0.008","1247.8","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C29 H21 N2 O7 S -","- C29 H21 N2 O7 S -","- C58 H42 N4 O14 S2 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0718","0.0526","","","0.1323","0.1421","","","","","","1.056","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542808","12.547","0.002","13.299","0.002","18.49","0.003","94.246","0.007","90.204","0.006","98.776","0.007","3040.5","0.8","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C69 H50 N6 O14 S6 -","- C69 H50 N6 O14 S6 -","- C138 H100 N12 O28 S12 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1023","0.0666","","","0.1658","0.1877","","","","","","1.029","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542809","9.974","","11.421","","13.009","","78.51","","85.22","","66.39","","1330.63","","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H20 N2 O7 S -","- C29.9999 H20 N2 O7 S1.003 -","- C59.9998 H40 N4 O14 S2.006 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1182","0.0679","","","0.1742","0.202","","","","","","1.042","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542810","12.664","","13.235","","22.191","","104.03","","96.59","","104.04","","3440.59","","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C90 H63 N6 O14 -","- C90 H63 N6 O14 -","- C180 H126 N12 O28 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.1836","0.0804","","","0.1702","0.2131","","","","","","1.018","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542811","10.5919","0.0006","11.6067","0.0006","11.6919","0.0007","85.133","0.004","72.938","0.003","75.632","0.003","1331.01","0.13","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","","","- C34 H24 N2 O7 -","- C34 H24 N2 O7 -","- C68 H48 N4 O14 -","2","1","","Dubey, Ritesh; Desiraju, Gautam R.","Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids","IUCrJ","2015","2","4","402","408","10.1107/S2052252515009884","","","0.71073","MoKα","","0.0759","0.0501","","","0.125","0.14","","","","","","1.039","","","","has coordinates","178180","2020-10-21","18:00:00",""
"1542812","7.2731","0.0004","15.9052","0.001","12.7766","0.0006","90","","99.291","0.005","90","","1458.61","0.14","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H19 N3 O3 S -","- C12 H19 N3 O3 S -","- C48 H76 N12 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0508","0.0383","","","0.0932","0.0995","","","","","","1.017","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542813","7.302","0.0009","17.189","0.002","12.2835","0.0016","90","","106.76","0.002","90","","1476.3","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H20 N2 O3 S -","- C13 H20 N2 O3 S -","- C52 H80 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0699","0.0597","","","0.1353","0.1419","","","","","","1.092","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542814","7.1564","0.0013","13.369","0.002","15.276","0.003","90","","90","","90","","1461.5","0.4","297","2","297","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C12 H17 Cl N2 O3 S -","- C12 H17 Cl N2 O3 S -","- C48 H68 Cl4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.2263","0.0896","","","0.0874","0.1141","","","","","","0.968","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542815","7.0957","0.0006","13.128","0.0013","15.3425","0.0018","90","","90","","90","","1429.2","0.3","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H19 N3 O3 S -","- C12 H19 N3 O3 S -","- C48 H76 N12 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.1062","0.0529","","","0.0638","0.0796","","","","","","0.901","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542816","7.156","0.003","13.538","0.005","15.406","0.006","90","","90","","90","","1492.5","1","298","2","298","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C12 H17 Br N2 O3 S -","- C12 H17 Br N2 O3 S -","- C48 H68 Br4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0557","0.0398","","","0.0858","0.0931","","","","","","1.025","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542817","5.3367","0.0006","15.9206","0.0017","16.07","0.003","90","","98.308","0.012","90","","1351","0.3","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide‒lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.1379","0.0645","","","0.093","0.1183","","","","","","1.019","","","","has coordinates","178181","2020-10-21","18:00:00",""
"1542818","9.8782","0.0006","14.172","0.0006","10.8753","0.0006","90","","112.85","0.007","90","","1403","0.15","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H17 Cl N2 O3 S -","- C12 H17 Cl N2 O3 S -","- C48 H68 Cl4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0454","0.0385","","","0.0975","0.1031","","","","","","1.093","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542819","7.07","0.0009","12.7624","0.0013","14.977","0.002","90","","90","","90","","1351.4","0.3","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C48 H72 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.1088","0.0777","","","0.1703","0.1806","","","","","","1.231","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542820","25.701","0.004","6.8096","0.0004","19.177","0.003","90","","127.4","0.02","90","","2666.2","0.9","297","2","297","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C11 H15 Cl N2 O3 S -","- C11 H15 Cl N2 O3 S -","- C88 H120 Cl8 N16 O24 S8 -","8","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.108","0.0595","","","0.1105","0.1344","","","","","","1.067","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542821","25.914","0.003","6.8687","0.0009","19.202","0.002","90","","126.873","0.002","90","","2734.2","0.6","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C11 H15 Br N2 O3 S -","- C11 H15 Br N2 O3 S -","- C88 H120 Br8 N16 O24 S8 -","8","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0468","0.0348","","","0.0877","0.0939","","","","","","1.029","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542822","5.21","0.003","8.449","0.004","16.104","0.008","82.894","0.008","82.798","0.008","81.772","0.008","692","0.6","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H18 N2 O3 S -","- C12 H18 N2 O3 S -","- C24 H36 N4 O6 S2 -","2","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0734","0.0504","","","0.1391","0.1526","","","","","","1.042","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542823","10.521","0.002","13.7661","0.0012","10.3407","0.0016","90","","116.31","0.02","90","","1342.5","0.4","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H15 Cl N2 O3 S -","- C11 H15 Cl N2 O3 S -","- C44 H60 Cl4 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0618","0.0435","","","0.1052","0.1144","","","","","","0.983","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542824","7.1043","0.0005","12.7937","0.001","14.0302","0.0016","90","","90","","90","","1275.2","0.2","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C11 H16 N2 O3 S -","- C11 H16 N2 O3 S -","- C44 H64 N8 O12 S4 -","4","1","ZX5004","Bolla, Geetha; Mittapalli, Sudhir; Nangia, Ashwini","Modularity and three-dimensional isostructurality of novel synthons in sulfonamide–lactam cocrystals","IUCrJ","2015","2","4","389","401","10.1107/S2052252515004960","","","0.71073","MoKα","","0.0543","0.0466","","","0.1138","0.1201","","","","","","1.059","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542825","19.6786","0.0011","22.7703","0.0013","14.8344","0.0009","90","","104.147","0.001","90","","6445.5","0.6","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,3,6,8-tetrakis(2,6-dimethyl-4-(?-carboxy)methoxyphenyl)pyrene","","- C65 H67 Mn2 N3 O17 -","- C65 H67 Mn2 N3 O17 -","- C260 H268 Mn8 N12 O68 -","4","1","","Bajpai, Alankriti; Mukhopadhyay, Arindam; Krishna, Manchugondanahalli Shivakumar; Govardhan, Savitha; Moorthy, Jarugu Narasimha","A fluorescent paramagnetic Mn metal‒organic framework based on semi-rigid pyrene tetracarboxylic acid: sensing of solvent polarity and explosive nitroaromatics","IUCrJ","2015","2","5","552","562","10.1107/S2052252515012506","","","0.71073","MoKα","","0.1754","0.1062","","","0.278","0.3136","","","","","","1.047","","","","has coordinates","178182","2020-10-21","18:00:00",""
"1542826","28.172","0.005","4.935","0.001","10.375","0.002","90","","90.3","0.01","90","","1442.4","0.5","120","","120","","","","","","","","Synthesized by Lee Brooks, Keele University","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-7-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.82","Synchrotron","","0.0853","0.0852","","0.0804","0.0804","0.0804","","","","","","0.9344","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542827","18.43381","0.00043","7.175975","0.000086","11.02071","0.00026","90","","101.974","0.0028","90","","1426.1","0.05","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-13-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542828","16.00237","0.00029","7.154313","0.000081","12.40169","0.00026","90","","109.825","0.0015","90","","1335.67","0.04","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-11-methylheptacosane","","- C28 H58 -","- C28 H58 -","- C56 H116 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.79975","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542829","16.0129","0.00024","7.14458","0.000071","14.09635","0.00026","90","","118.06","0.00096","90","","1423.14","0.04","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-11-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80025","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542830","21.44393","0.00075","4.937406","0.000076","12.34557","0.0004","90","","105.625","0.0015","90","","1258.81","0.06","80","","80","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylpentacosane","","- C26 H54 -","- C26 H54 -","- C52 H108 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80025","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542831","23.4884","0.0013","4.93921","0.0001","12.33521","0.00059","90","","109.295","0.0024","90","","1350.68","0.1","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylheptacosane","","- C28 H58 -","- C28 H58 -","- C56 H116 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542832","25.6203","0.0018","4.93638","0.00018","12.32668","0.00091","90","","112.448","0.004","90","","1440.84","0.16","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542833","27.78145","0.00044","4.933812","0.00004","12.38987","0.00021","90","","115.68","0.00077","90","","1530.52","0.04","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-9-methylhentriacontane","","- C32 H66 -","- C32 H66 -","- C64 H132 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542834","28.09291","0.00037","4.932501","0.000029","10.36893","0.00012","90","","90.4059","0.00059","90","","1436.77","0.03","100","","100","","","","","","","","","2","P 1 21 1","P 2yb","4","","(<i>S</i>)-7-methylnonacosane","","- C30 H62 -","- C30 H62 -","- C60 H124 -","2","1","","Brooks, Lee; Brunelli, Michela; Pattison, Philip; Jones, Graeme R.; Fitch, Andrew","Crystal structures of eight mono-methyl alkanes (C~26~–C~32~) <i>via</i> single-crystal and powder diffraction and DFT-D optimization","IUCrJ","2015","2","5","490","497","10.1107/S2052252515010271","","","0.80105","SynchrotronID31atESRF","","","","","","","","","","","","","","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542835","11.216","0.006","8.214","0.006","14.073","0.012","90","","128.86","0.03","90","","1009.6","1.3","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 O4 -","- C11 H12 O4 -","- C44 H48 O16 -","4","1","","Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R.","Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion","IUCrJ","2015","2","6","653","660","10.1107/S2052252515017297","","","0.71073","MoKα","","0.0465","0.0434","","","0.1236","0.1267","","","","","","1.081","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542836","5.54","0.004","8.259","0.005","11.281","0.009","83.61","0.02","83.275","0.017","74.48","0.02","492.2","0.6","150","","150","","","","","","","","","3","P -1","-P 1","2","","","","- C22 H24 O8 -","- C22 H24 O8 -","- C22 H24 O8 -","1","0.5","","Mishra, Manish Kumar; Mukherjee, Arijit; Ramamurty, Upadrasta; Desiraju, Gautam R.","Crystal chemistry and photomechanical behavior of 3,4-dimethoxycinnamic acid: correlation between maximum yield in the solid-state topochemical reaction and cooperative molecular motion","IUCrJ","2015","2","6","653","660","10.1107/S2052252515017297","","","0.71073","MoKα","","0.0447","0.039","","","0.1072","0.1252","","","","","","1.126","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542837","21.1854","0.0015","7.0826","0.0005","10.0747","0.0007","90","","98.208","0.002","90","","1496.2","0.18","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C17 H15 B F2 O4 -","- C17 H15 B F2 O4 -","- C68 H60 B4 F8 O16 -","4","0.5","","Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla","Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives","IUCrJ","2015","2","6","611","619","10.1107/S2052252515015134","","","0.71073","MoKα","","0.0359","0.0327","","","0.0924","0.0948","","","","","","1.081","","","","has coordinates","178185","2020-10-21","18:00:00",""
"1542838","8.0234","0.0007","9.0901","0.0008","10.7916","0.0008","75.514","0.007","80.766","0.007","69.797","0.008","712.78","0.11","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H13 B F2 O3 -","- C16 H13 B F2 O3 -","- C32 H26 B2 F4 O6 -","2","1","","Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla","Structure–mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives","IUCrJ","2015","2","6","611","619","10.1107/S2052252515015134","","x-ray","0.71073","MoKα","","0.0779","0.0566","","","0.1235","0.1362","","","","","","1.04","","","","has coordinates","301779","2025-08-18","16:06:45",""
"1542839","28.575","0.004","7.0402","0.0009","10.3208","0.0013","90","","102.92","0.003","90","","2023.7","0.5","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C23 H27 B F2 O2 -","- C23 H27 B F2 O2 -","- C92 H108 B4 F8 O8 -","4","0.5","","Krishna, Gamidi Rama; Devarapalli, Ramesh; Prusty, Rajesh; Liu, Tiandong; Fraser, Cassandra L.; Ramamurty, Upadrasta; Reddy, Chilla Malla","Structure‒mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives","IUCrJ","2015","2","6","611","619","10.1107/S2052252515015134","","","0.71073","MoKα","","0.0413","0.0348","","","0.0946","0.1003","","","","","","1.0546","","","","has coordinates","178185","2020-10-21","18:00:00",""
"1556736","7.2016","0.0004","9.7603","0.0004","12.2829","0.0004","95.4952","0.0016","92.51","0.002","101.346","0.002","840.86","0.06","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C13 H22 S Si2 -","- C13 H22 S Si2 -","- C26 H44 S2 Si4 -","2","1","YC5004","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.0762","0.0524","","","0.0532","0.0549","","","","2.49","2.49","2.27","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556737","34.148","0.006","6.869","0.0012","10.3442","0.0018","90","","98.343","0.008","90","","2400.7","0.7","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C22 H30 S2 Si2 -","- C22 H30 S2 Si2 -","- C88 H120 S8 Si8 -","4","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0424","0.0307","","","0.0435","0.0442","","","","2.41","2.41","2.19","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556738","6.8197","0.0003","12.1073","0.0005","16.1123","0.0007","92.3607","0.0019","93.9781","0.0019","98.3425","0.0019","1311.34","0.1","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","- C44 H60 O8 S4 Si4 -","2","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0512","0.035","","","0.0436","0.0443","","","","2.5","2.5","2.15","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556739","7.3096","0.0002","11.3935","0.0003","18.7425","0.0006","73.167","0.002","105.319","0.002","118.926","0.002","1293.21","0.07","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","- C44 H60 O8 S4 Si4 -","2","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.1083","0.074","","","0.0911","0.0925","","","","3.68","3.68","3.05","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556740","5.73","0.0003","10.2961","0.0005","10.9801","0.0006","85.9433","0.0017","79.7181","0.0016","80.115","0.0015","627.39","0.06","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","- C22 H30 O4 S2 Si2 -","1","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0417","0.03","","","0.0386","0.0393","","","","2.39","2.39","2.19","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556741","34.344","0.002","8.1665","0.0005","20.0791","0.0012","90","","100.532","0.002","90","","5536.7","0.6","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 O2 S3 Si2 -","- C22 H32 O2 S3 Si2 -","- C176 H256 O16 S24 Si16 -","8","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.0691","0.0489","","","0.058","0.0588","","","","3.43","3.43","3.02","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556742","33.63","0.01","8.271","0.002","19.717","0.006","90","","90","","90","","5484","3","100","","100","","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C22 H32 O2 S3 Si2 -","- C22 H32 O2 S3 Si2 -","- C176 H256 O16 S24 Si16 -","8","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.1288","0.0869","","","0.0816","0.0848","","","","3.8","3.8","3.22","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556743","31.8766","0.0008","8.4003","0.0005","10.0737","0.0003","90","","95.684","0.002","90","","2684.2","0.19","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C22 H30 O2 S3 Si2 -","- C22 H30 O2 S3 Si2 -","- C88 H120 O8 S12 Si8 -","4","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.1097","0.0628","","","0.0639","0.0669","","","","2.95","2.95","2.36","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556744","10.5399","0.0004","13.8276","0.0005","19.9987","0.0008","79.94","0.002","84.589","0.002","89.771","0.002","2856.81","0.19","100","","100","","","","","","","","","5","P -1","-P 1","2","","","","- C22 H30 O8 S3 Si2 -","- C22 H30 O8 S3 Si2 -","- C88 H120 O32 S12 Si8 -","4","2","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.053","0.0372","","","0.0413","0.0422","","","","2.12","2.12","1.96","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556745","7.7849","0.0004","10.5146","0.0005","31.2712","0.0014","90","","90","","90","","2559.7","0.2","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H38 S2 Si2 -","- C22 H38 S2 Si2 -","- C88 H152 S8 Si8 -","4","1","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71073","MoKα","","0.028","0.0267","","","0.0399","0.04","","","","2.75","2.75","2.72","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556746","34.443","0.003","6.7415","0.0004","10.1978","0.0008","90","","96.889","0.005","90","","2350.8","0.3","100","","100","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- C20 H28 S3 Si2 -","- C20 H28 S3 Si2 -","- C80 H112 S12 Si8 -","4","0.5","","Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes","Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.","IUCrJ","2015","2","Pt 5","584","600","10.1107/S2052252515011665","","x-ray","0.71069","MoKα","","0.1095","0.078","","","0.0608","0.0625","","","","2.84","2.84","2.56","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556760","6.5133","0.0003","8.1853","0.0005","11.4965","0.0006","103.458","0.005","93.925","0.004","113.018","0.005","539.85","0.06","100","2","100","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C11 H11 N O5 -","- C11 H11 N O5 -","- C22 H22 N2 O10 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0324","0.0306","","","0.0819","0.0836","","","","","","1.056","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556761","6.7358","0.0008","6.9119","0.0008","12.3937","0.0009","74.468","0.009","85.298","0.008","73.28","0.01","532.43","0.1","100","2","100","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C11 H11 N O6 -","- C11 H11 N O6 -","- C22 H22 N2 O12 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0579","0.0539","","","0.1454","0.1472","","","","","","1.256","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556762","6.7323","0.0002","12.1142","0.0005","21.2077","0.0008","90","","97.146","0.003","90","","1716.19","0.11","100","2","100","2","","","","","","","see text","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H17 N O10 -","- C18 H17 N O10 -","- C72 H68 N4 O40 -","4","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0557","0.0439","","","0.0911","0.0963","","","","","","1.076","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556763","7.0213","0.0003","8.8214","0.0004","25.1416","0.0012","90","","90","","90","","1557.21","0.12","130","2","130","2","","","","","","","see text","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H16 N2 O9 -","- C15 H16 N2 O9 -","- C60 H64 N8 O36 -","4","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0451","0.0393","","","0.0913","0.0958","","","","","","1.043","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556764","4.9225","0.0004","11.7839","0.001","13.854","0.0016","97.248","0.008","96.773","0.008","90.663","0.006","791.35","0.13","110","2","110","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C15 H16 N2 O9 -","- C15 H16 N2 O9 -","- C30 H32 N4 O18 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.1174","0.1002","","","0.2315","0.2373","","","","","","1.103","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556765","9.3161","0.0005","11.2092","0.0003","13.7362","0.0007","102.926","0.003","104.398","0.004","96.571","0.003","1332.01","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H29 N O17 -","- C25 H29 N O17 -","- C50 H58 N2 O34 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","","0.71073","MoKα","","0.0787","0.074","","","0.1716","0.1737","","","","","","1.207","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556766","10.8426","0.0008","6.5202","0.0004","16.1326","0.0013","90","","106.391","0.008","90","","1094.16","0.14","100","2","100","2","","","","","","","see text","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H9 N O5 -","- C11 H9 N O5 -","- C44 H36 N4 O20 -","4","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.07","0.0484","","","0.107","0.1187","","","","","","1.029","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556767","12.5506","0.0004","6.6807","0.0002","26.1586","0.0008","90","","98.815","0.003","90","","2167.41","0.12","100","2","100","2","","","","","","","see text","4","I 1 2/a 1","-I 2ya","15","","","","- C11 H9 N O6 -","- C11 H9 N O6 -","- C88 H72 N8 O48 -","8","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0567","0.0533","","","0.1334","0.1359","","","","","","1.164","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556768","9.3796","0.001","10.3981","0.0012","15.6415","0.0016","80.62","0.009","72.913","0.009","66.089","0.01","1331.3","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H27 N O17 -","- C25 H27 N O17 -","- C50 H54 N2 O34 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","","0.71073","","","0.1272","0.0678","","","0.1569","0.1752","","","","","","0.908","","","","has coordinates","246055","2020-10-21","18:00:00",""
"1556769","40.692","0.003","5.4524","0.0003","16.3546","0.0009","90","","90","","90","","3628.6","0.4","100","2","100","2","","","","","","","see text","4","P c a 21","P 2c -2ac","29","","","","- C19 H19 N O8 -","- C19 H19 N O8 -","- C152 H152 N8 O64 -","8","2","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0573","0.0483","","","0.1016","0.1079","","","","","","1.027","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556770","6.6761","0.0003","9.1128","0.0004","10.9447","0.0004","93.397","0.003","107.694","0.003","108.173","0.004","593.92","0.05","100","2","100","2","","","","","","","see text","4","P -1","-P 1","2","","","","- C12 H13 N O6 -","- C12 H13 N O6 -","- C24 H26 N2 O12 -","2","1","","Kaur, Ramanpreet; Gautam, Raj; Cherukuvada, Suryanarayan; Guru Row, Tayur N.","Do carboximide-carboxylic acid combinations form co-crystals? The role of hydroxyl substitution on the formation of co-crystals and eutectics.","IUCrJ","2015","2","Pt 3","341","351","10.1107/S2052252515002651","","x-ray","0.71073","MoKα","","0.0334","0.0312","","","0.0869","0.0884","","","","","","1.058","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556771","18.451","0.009","10.54","0.005","8.157","0.004","90","","98.824","0.012","90","","1567.5","1.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H16 N2 O2 -","- C18 H16 N2 O2 -","- C72 H64 N8 O8 -","4","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.1061","0.0549","","","0.1549","0.193","","","","","","1.098","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556772","17.899","0.003","4.8544","0.0009","9.5259","0.0016","90","","101.847","0.004","90","","810.1","0.2","273","2","273","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H20 N2 O2 -","- C20 H20 N2 O2 -","- C40 H40 N4 O4 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0551","0.0373","","","0.0707","0.1071","","","","","","1.214","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556773","20.243","0.005","4.9756","0.0014","20.839","0.006","90","","99.148","0.008","90","","2072.2","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H28 N2 O2 -","- C24 H28 N2 O2 -","- C96 H112 N8 O8 -","4","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.1751","0.0785","","","0.1635","0.2013","","","","","","0.95","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556774","4.7315","0.001","9.213","0.002","16.39","0.004","90","","97.02","0.006","90","","709.1","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H14 N4 O2 -","- C16 H14 N4 O2 -","- C32 H28 N8 O4 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0536","0.0401","","","0.1211","0.1319","","","","","","0.969","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556775","9.353","0.0006","10.9015","0.0007","19.9985","0.0014","90","","94.547","0.002","90","","2032.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H26 N4 O6 -","- C18 H18 N4 O6 -","- C72 H72 N16 O24 -","4","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.099","0.0638","","","0.1882","0.203","","","","","","1.279","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556776","7.6364","0.0014","30.058","0.005","4.8885","0.0009","90","","95.523","0.006","90","","1116.9","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C22 H30 N4 O4 -","- C22 H26 N4 O4 -","- C44 H52 N8 O8 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.2052","0.0714","","","0.166","0.1999","","","","","","0.901","","","","has coordinates","246056","2020-10-21","18:00:00",""
"1556777","10.403","0.006","7.16","0.004","19.202","0.011","90","","101.156","0.017","90","","1403.2","1.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 N4 O2 -","- C16 H14 N4 O2 -","- C64 H56 N16 O8 -","4","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.121","0.043","","","0.0749","0.0801","","","","","","1.677","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556778","34.566","0.005","9.3338","0.0013","10.4191","0.0015","90","","100.401","0.004","90","","3306.3","0.8","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C18 H18 N4 O2 -","- C18 H18 N4 O2 -","- C144 H144 N32 O16 -","8","1","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0797","0.0585","","","0.1745","0.1886","","","","","","1.367","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556779","4.7967","0.0015","11.547","0.004","14.726","0.005","90","","96.451","0.01","90","","810.5","0.5","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H18 N4 O2 -","- C18 H18 N4 O2 -","- C36 H36 N8 O4 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.223","0.0646","","","0.1131","0.1403","","","","","","0.897","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556780","12.78","0.02","4.681","0.009","16.21","0.03","90","","93.42","0.03","90","","968","3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H26 N4 O4 -","- C20 H26 N4 O4 -","- C40 H52 N8 O8 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.1335","0.0853","","","0.2055","0.2241","","","","","","0.947","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556781","7.372","0.0007","4.9035","0.0004","31.586","0.003","90","","90.197","0.003","90","","1141.78","0.18","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H30 N4 O4 -","- C22 H30 N4 O4 -","- C44 H60 N8 O8 -","2","0.5","","Garai, Mousumi; Biradha, Kumar","Exploration and exploitation of homologous series of bis(acrylamido)alkanes containing pyridyl and phenyl groups: β-sheet versus two-dimensional layers in solid-state photochemical [2 + 2] reactions.","IUCrJ","2015","2","Pt 5","523","533","10.1107/S2052252515009987","","","0.71073","MoKα","","0.0709","0.0599","","","0.2015","0.2079","","","","","","1.596","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556782","13.9735","0.0009","17.2451","0.0011","13.6166","0.0008","90","","105.489","0.002","90","","3162.1","0.3","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","CS—AS-9–3 4-I—F4-PhCHO oxime, 4-(Me2N)-pyridine","","- C14 H12 F4 I N3 O -","- C14 H12 F4 I N3 O -","- C112 H96 F32 I8 N24 O8 -","8","2","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0629","0.0431","","","0.1019","0.1109","","","","","","1.001","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556783","7.809","0.0011","9.6156","0.0014","11.452","0.0018","101.314","0.005","94.225","0.005","113.541","0.004","761.9","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","S—AV-14–5 4-Br-PhCH(=NOH), 4-(1-pyrrolidinyl)-pyridine","","- C16 H18 Br N3 O -","- C16 H18 Br N3 O -","- C32 H36 Br2 N6 O2 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0397","0.0294","","","0.0706","0.0782","","","","","","1.106","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556784","9.3718","0.0006","9.6497","0.0006","14.1666","0.0009","98.672","0.003","105.769","0.002","110.884","0.003","1107.38","0.13","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","SD-1–27-6–4 4-(1-pyrrolidinyl)-pyridine, (4-Br-PhCOOH)2","","- C23 H22 Br2 N2 O4 -","- C23 H22 Br2 N2 O4 -","- C46 H44 Br4 N4 O8 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0999","0.0582","","","0.1139","0.1288","","","","","","1.043","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556785","13.5603","0.0012","8.17","0.0008","12.2863","0.0012","90","","92.157","0.003","90","","1360.2","0.2","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","D-1–27-6–2 4-(Me2N)-pyridine, 4-Br-PhCOOH","","- C14 H15 Br N2 O2 -","- C14 H15 Br N2 O2 -","- C56 H60 Br4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0402","0.0282","","","0.0632","0.0671","","","","","","1.049","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556786","25.216","0.002","6.0746","0.0005","19.0419","0.0016","90","","107.453","0.003","90","","2782.5","0.4","120","2","120","2","","","","","","","","6","C 1 2 1","C 2y","5","","SD—A-1‒4 4-I—F4-PhCOOH, 4-benzoylpyridine","","- C31 H19 F4 I N2 O4 -","- C31 H19 F4 I N2 O4 -","- C124 H76 F16 I4 N8 O16 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.09","0.0832","","","0.213","0.2173","","","","","","1.198","","","","has coordinates,has disorder","246058","2020-10-21","18:00:00",""
"1556787","6.2888","0.0005","7.4027","0.0006","8.1348","0.0006","84.773","0.003","82.604","0.003","83.781","0.002","372.2","0.05","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","CS—AE-5–12 4-iodobenzoic acid, 4,4'-bipyridyl","","- C17 H13 I N2 O2 -","- C17 H13 I N2 O2 -","- C17 H13 I N2 O2 -","1","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0247","0.0232","","","0.0558","0.0563","","","","","","1.051","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556788","10.7653","0.0005","7.3634","0.0004","11.4066","0.0006","90","","109.025","0.002","90","","854.8","0.08","120","2","120","2","","","","","","","","5","P 1 n 1","P -2yac","7","","SD—A-1–5 4-iodobenzoic acid, 1,2-bis(4-pyridyl)ethane","","- C19 H17 I N2 O2 -","- C19 H17 I N2 O2 -","- C38 H34 I2 N4 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0703","0.0577","","","0.1428","0.1498","","","","","","1.117","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556789","4.4175","0.0004","12.5878","0.0013","13.4274","0.0014","80.827","0.004","82.672","0.003","87.809","0.004","730.96","0.13","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","SD-1–20-12–7 4-Br—F4-PhOH, 2,3,5,6-Me4-pyrazine","","- C14 H13 Br F4 N2 O -","- C14 H13 Br F4 N2 O -","- C28 H26 Br2 F8 N4 O2 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0681","0.0504","","","0.1241","0.137","","","","","","1.052","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556790","4.8727","0.0003","10.7621","0.0007","16.595","0.001","87.808","0.002","85.332","0.002","83.646","0.002","861.66","0.09","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","SD-1–22-2–5 4-Br—F4-PhCOOH, 1,2-bis(4-pyridyl)ethane","","- C19 H13 Br F4 N2 O2 -","- C19 H13 Br F4 N2 O2 -","- C38 H26 Br2 F8 N4 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0414","0.0332","","","0.0772","0.082","","","","","","1.044","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556791","4.1573","0.0002","14.8817","0.0008","26.2084","0.0013","90","","91.345","0.001","90","","1621.01","0.14","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD-1–20-9–7 4-I—F4-PhCH=NOH, Me4-pyrazine","","- C15 H14 F4 I N3 O -","- C15 H14 F4 I N3 O -","- C60 H56 F16 I4 N12 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.029","0.0263","","","0.0689","0.0699","","","","","","1.227","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556792","6.2801","0.0009","11.2226","0.0015","26.846","0.004","90","","95.661","0.004","90","","1882.9","0.5","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AS-9–11 4-I—F4-PhCHO oxime, 1,2-bis(4-pyridyl)ethane","","- C19 H14 F4 I N3 O -","- C19 H14 F4 I N3 O -","- C76 H56 F16 I4 N12 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0383","0.0287","","","0.0731","0.0787","","","","","","1.026","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556793","17.5616","0.001","14.8078","0.0009","6.1199","0.0003","90","","90","","90","","1591.47","0.15","120","2","120","2","","","","","","","","6","P n a 21","P 2c -2n","33","","SD-1–8-1–7 4-I—F4-PhCOOH, 2,3,5,6-Me4-pyrazine","","- C15 H13 F4 I N2 O2 -","- C15 H13 F4 I N2 O2 -","- C60 H52 F16 I4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0727","0.0508","","","0.1326","0.1539","","","","","","1.066","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556794","12.1699","0.0006","11.1933","0.0006","12.2448","0.0006","90","","104.562","0.002","90","","1614.42","0.14","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD—A-5–6 4-I—F4-PhCOOH, 4,4'-bipyridyl","","- C17 H9 F4 I N2 O2 -","- C17 H9 F4 I N2 O2 -","- C68 H36 F16 I4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0256","0.0221","","","0.0561","0.0587","","","","","","1.055","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556795","7.1108","0.0004","7.4624","0.0004","11.2299","0.0006","93.434","0.002","94.022","0.002","103.373","0.002","576.53","0.05","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","SD-1–27-6–5 1,2-bis(4-pyridyl)ethane, (4-Br-PhCOOH)2","","- C26 H22 Br2 N2 O4 -","- C26 H22 Br2 N2 O4 -","- C26 H22 Br2 N2 O4 -","1","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0529","0.0388","","","0.0986","0.1065","","","","","","1.021","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556796","11.0467","0.0006","28.9658","0.0018","10.7956","0.0007","90","","110.603","0.002","90","","3233.4","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","CS—AL-6–12 4,4'-bipyridyl, (4-Br-PhCOOH)2","","- C24 H18 Br2 N2 O4 -","- C24 H18 Br2 N2 O4 -","- C144 H108 Br12 N12 O24 -","6","1.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.1333","0.0603","","","0.1319","0.1604","","","","","","1","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556797","5.837","0.0003","12.8464","0.0005","18.1146","0.0008","103.537","0.002","96.861","0.002","93.06","0.002","1306.46","0.1","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","SD-1–20-10–8 (4-Br—F4-PhCH=NOH,)2 1,2-bis(4-pyridyl)ethylene","","- C26 H14 Br2 F8 N4 O2 -","- C26 H14 Br2 F8 N4 O2 -","- C52 H28 Br4 F16 N8 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","1.54178","CuKα","","0.0339","0.0306","","","0.0984","0.1037","","","","","","0.862","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556798","13.6342","0.0015","5.8333","0.0006","13.3118","0.0014","90","","90.944","0.007","90","","1058.58","0.19","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD-1–20-12–6 (4-Br—F4-PhOH)2, 4,4-bipyridyl","","- C22 H10 Br2 F8 N2 O2 -","- C22 H10 Br2 F8 N2 O2 -","- C44 H20 Br4 F16 N4 O4 -","2","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.074","0.0441","","","0.1007","0.113","","","","","","1.057","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556799","25.9125","0.0016","4.6925","0.0003","20.0909","0.0012","90","","103.464","0.003","90","","2375.8","0.3","120","2","120","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","SD-1–20-12–5, 4-Br—F4-PhOH, 1,2-bis(4-pyridyl)ethane","","- C24 H14 Br2 F8 N2 O2 -","- C24 H14 Br2 F8 N2 O2 -","- C96 H56 Br8 F32 N8 O8 -","4","0.5","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0591","0.0385","","","0.0989","0.1085","","","","","","1.052","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556800","11.701","0.002","4.6121","0.0009","21.594","0.004","90","","103.591","0.006","90","","1132.7","0.4","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AP-11–16 pyrazine 1-oxide, 4-I—F4-PhOH","","- C10 H5 F4 I N2 O2 -","- C10 H5 F4 I N2 O2 -","- C40 H20 F16 I4 N8 O8 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0287","0.0238","","","0.0596","0.0625","","","","","","1.009","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556801","12.7258","0.0015","4.9322","0.0006","20.729","0.002","90","","106.074","0.003","90","","1250.2","0.2","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AP-11–2 4-I—F4-PhOH, isonicotinonitrile","","- C12 H5 F4 I N2 O -","- C12 H5 F4 I N2 O -","- C48 H20 F16 I4 N8 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0354","0.0317","","","0.083","0.087","","","","","","1.098","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556802","4.2485","0.0003","11.6204","0.0008","13.8288","0.001","110.206","0.002","95.97","0.001","98.531","0.001","624.68","0.08","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","SD-1–8-1–10 4-I—F4-PhCOOH, pyrazine 1-oxide","","- C11 H5 F4 I N2 O3 -","- C11 H5 F4 I N2 O3 -","- C22 H10 F8 I2 N4 O6 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0186","0.0181","","","0.0469","0.0472","","","","","","1.05","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556803","7.4234","0.0003","35.8851","0.0018","10.0949","0.0005","90","","101.028","0.002","90","","2639.5","0.2","120","2","120","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","SD—A-5–1 4-I—F4-PhCOOH, isonicotinonitrile","","- C13 H5 F4 I N2 O2 -","- C13 H5 F4 I N2 O2 -","- C104 H40 F32 I8 N16 O16 -","8","2","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0685","0.0476","","","0.1105","0.1224","","","","","","1.059","","","","has coordinates,has disorder","301780","2025-08-18","21:43:36",""
"1556804","7.363","0.0012","7.48","0.0012","12.446","0.002","80.617","0.008","84.893","0.007","62.018","0.005","597.17","0.17","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","CS—AL-6–2 4-Br-PhCOOH, isonicotinonitrile","","- C13 H9 Br N2 O2 -","- C13 H9 Br N2 O2 -","- C26 H18 Br2 N4 O4 -","2","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0635","0.0499","","","0.1258","0.1351","","","","","","1.05","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556805","12.2763","0.0019","5.0037","0.0008","20.666","0.003","90","","106.425","0.004","90","","1217.6","0.3","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","CS—AQ-12–2 4-Br—F4-PhOH, isonicotinonitrile","","- C12 H5 Br F4 N2 O -","- C12 H5 Br F4 N2 O -","- C48 H20 Br4 F16 N8 O4 -","4","1","","Aakeröy, Christer B; Spartz, Christine L.; Dembowski, Sean; Dwyre, Savannah; Desper, John","A systematic structural study of halogen bonding versus hydrogen bonding within competitive supramolecular systems.","IUCrJ","2015","2","Pt 5","498","510","10.1107/S2052252515010854","","","0.71073","MoKα","","0.0532","0.0423","","","0.108","0.1149","","","","","","1.059","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556806","26.7965","0.0005","7.1599","0.0001","14.1519","0.0003","90","","90","","90","","2715.19","0.09","20","2","20","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","","Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R V; Mamakhel, Aref H.; Wang, Xiaoping; Hoffmann, Christina M.; Sugimoto, Kunihisa; Overgaard, Jacob; Iversen, Bo Brummerstedt","Quantitative analysis of intermolecular interactions in orthorhombic rubrene.","IUCrJ","2015","2","Pt 5","563","574","10.1107/S2052252515012130","","","0.35312","Synchrotron,monochromatic","","0.049","0.02","","","","0.039","","","","","","1.043","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556807","26.8106","0.0003","7.1602","0.0001","14.2029","0.0001","90","","90","","90","","2726.52","0.05","100","2","100","2","","","","","","","","2","C m c e","-C 2ac 2","64","Rubrene","","","- C42 H28 -","- C42 H28 -","- C168 H112 -","4","0.25","","Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R V; Mamakhel, Aref H.; Wang, Xiaoping; Hoffmann, Christina M.; Sugimoto, Kunihisa; Overgaard, Jacob; Iversen, Bo Brummerstedt","Quantitative analysis of intermolecular interactions in orthorhombic rubrene.","IUCrJ","2015","2","Pt 5","563","574","10.1107/S2052252515012130","","","0.7107","MoKα","","0.041","0.022","","","","0.055","","","","","","1.502","","","","has coordinates","246059","2020-10-21","18:00:00",""