# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-03-06T14:13:24+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 'Struct. Chem.') 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
"1100139","11.3215","0.001","11.908","0.002","16.4596","0.0014","71.538","0.017","71.675","0.007","78.681","0.013","1986.6","0.5","295","1","295","1","","","","","","","","6","P -1","-P 1","2","","","","- C27 H37 Au Br4 N12 O9 -","- C27 H30 Au Br4 N12 O9 -","- C54 H60 Au2 Br8 N24 O18 -","2","1","","Esther R. Acuna-Cueva; Sonia B. Jimenez-Pulido; Miguel N. Moreno-Carretero; Miguel Quiros","","Structural Chemistry","2004","15","","159","163","10.1023/B:STUC.0000011250.33484.84","","","0.71073","MoKα","","0.1194","0.089","","","0.2346","0.2771","","","","","","1.017","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1101098","39.54","0.05","8.72","0.01","22.89","0.03","90","","95.26","0.1","90","","7859","17","293","2","293","2","","","101.3","","","","","4","C 1 2 1","C 2y","5","3',5'-di-O-acetyl-N(4)-hydroxy-2'-deoxycytidine","","","- C65 H85 N15 O35 -","- C65 H85 N15 O35 -","- C260 H340 N60 O140 -","4","1","","Jarmula, Adam; Rypniewski, Wojciech R.; Felczak, Krzysztof; Rode, Wojciech","","Struct. Chem.","2005","","","541","549","10.1007/s11224-005-6058-9","","","","","","","","","","","","","","","","","","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1101099","21.72","0.03","8.72","0.01","8.61","0.01","90","","90.42","0.1","90","","1631","3","293","2","293","2","","","101.3","","","","","5","C 1 2 1","C 2y","5","3',5'-di-O-acetyl-N(4)-hydroxy-5-fluoro-2'-deoxycytidine","","","- C13 H16 F N3 O7 -","- C13 H16 F N3 O7 -","- C52 H64 F4 N12 O28 -","4","1","","Jarmula, Adam; Rypniewski, Wojciech R.; Felczak, Krzysztof; Rode, Wojciech","","Struct. Chem.","2005","","","541","549","10.1007/s11224-005-6058-9","","","","","","","","","","","","","","","","","","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1513069","8.5794","0.0012","10.8027","0.0017","12.536","0.002","95.011","0.005","94.664","0.005","99.359","0.005","1136.6","0.3","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H23 N2 O6 -","- C25 H23 N2 O6 -","- C50 H46 N4 O12 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","Organic mandelates as promising materials with non-linear optical application","Structural Chemistry","2010","21","","989","","10.1007/s11224-010-9635-5","","","0.71073","MoKα","","0.0778","0.0448","","","0.1114","0.1265","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513070","5.332","0.004","25.455","0.019","11.078","0.007","90","","99.73","0.02","90","","1481.9","1.8","198","2","198","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C17 H16 N2 O4 -","- C17 H16 N2 O4 -","- C68 H64 N8 O16 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Organic mandelates as promising materials with non-linear optical application","Structural Chemistry","2010","21","","989","","10.1007/s11224-010-9635-5","","","0.71073","MoKα","","0.3254","0.0978","","","0.202","0.2865","","","","","","0.762","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513071","14.323","0.002","14.323","0.002","26.922","0.006","90","","90","","90","","5523","1.6","199","2","199","2","","","","","","","","4","P 43","P 4cw","78","","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C224 H224 N32 O64 -","16","4","","Ivanova, Bojidarka; Spiteller, Michael","Organic mandelates as promising materials with non-linear optical application","Structural Chemistry","2010","21","","989","","10.1007/s11224-010-9635-5","","","0.71073","MoKα","","0.1563","0.1047","","","0.2312","0.2605","","","","","","1.373","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513072","19.2","0.014","5.508","0.003","17.452","0.014","90","","119.94","0.04","90","","1599","2","198","2","198","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C17 H20 N2 O4.5 -","- C17 H20 N2 O4.5 -","- C68 H80 N8 O18 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Organic mandelates as promising materials with non-linear optical application","Structural Chemistry","2010","21","","989","","10.1007/s11224-010-9635-5","","","0.71073","MoKα","","0.1213","0.0763","","","0.1656","0.1866","","","","","","0.903","","","","has coordinates","194547","2020-10-21","18:00:00",""
"1533430","7.2857","","12.5588","","13.6186","","90","","90","","90","","1246.1","","","","","","","","","","","","","7","C m c m","-C 2c 2","63","","K Gd (Fe (C N)6) (H2 O)3.52","","- C6 H7.04 Fe Gd K N6 O3.52 -","- C6 Fe Gd K N6 O3.52 -","- C24 Fe4 Gd4 K4 N24 O14.08 -","4","0.25","","Goubard, F.; Tabuteau, A.","Synthesis, spectroscopic, thermal and structural characterization of complex ferrocyanides K Ln Fe(II) (C N)6 * 3.5(H2 O) (Ln = Gd - Ho)","Structural Chemistry","2003","14","","257","262","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533433","7.2714","","12.5153","","13.5954","","90","","90","","90","","1237.23","","","","","","","","","","","","","7","C m c m","-C 2c 2","63","","K Tb (Fe (C N)6) (H2 O)3.48","","- C6 H6.96 Fe K N6 O3.48 Tb -","- C6 Fe K N6 O3.48 Tb -","- C24 Fe4 K4 N24 O13.92 Tb4 -","4","0.25","","Goubard, F.; Tabuteau, A.","Synthesis, spectroscopic, thermal and structural characterization of complex ferrocyanides K Ln Fe(II) (C N)6 * 3.5(H2 O) (Ln = Gd - Ho)","Structural Chemistry","2003","14","","257","262","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533436","7.2583","","12.5089","","13.5474","","90","","90","","90","","1230.01","","","","","","","","","","","","","7","C m c m","-C 2c 2","63","","K Dy (Fe (C N)6) (H2 O)3.492","","- C6 H6.984 Dy Fe K N6 O3.492 -","- C6 Dy Fe K N6 O3.492 -","- C24 Dy4 Fe4 K4 N24 O13.968 -","4","0.25","","Goubard, F.; Tabuteau, A.","Synthesis, spectroscopic, thermal and structural characterization of complex ferrocyanides K Ln Fe(II) (C N)6 * 3.5(H2 O) (Ln = Gd - Ho)","Structural Chemistry","2003","14","","257","262","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533439","7.2642","","12.5076","","13.5142","","90","","90","","90","","1227.87","","","","","","","","","","","","","7","C m c m","-C 2c 2","63","","K Ho (Fe (C N)6) (H2 O)3.54","","- C6 H7.08 Fe Ho K N6 O3.54 -","- C6 Fe Ho K N6 O3.54 -","- C24 Fe4 Ho4 K4 N24 O14.16 -","4","0.25","","Goubard, F.; Tabuteau, A.","Synthesis, spectroscopic, thermal and structural characterization of complex ferrocyanides K Ln Fe(II) (C N)6 * 3.5(H2 O) (Ln = Gd - Ho)","Structural Chemistry","2003","14","","257","262","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1544827","19.4439","0.0006","7.6801","0.0001","19.4527","0.0005","90","","118.711","0.004","90","","2547.75","0.15","130","2","130","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.0583","0.0464","","","0.1523","0.1553","","","","","","1.042","","","","has coordinates","301779","2025-08-18","16:06:49",""
"1544828","19.459","0.0009","7.6795","0.0002","19.492","0.0009","90","","118.687","0.006","90","","2555.3","0.2","150","2","150","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.0594","0.0555","","","0.1521","0.1549","","","","","","1.04","","","","has coordinates","189303","2020-10-21","18:00:00",""
"1544829","19.4906","0.0005","7.6827","0.0001","19.5367","0.0004","90","","118.651","0.003","90","","2567.23","0.12","180","2","180","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.0584","0.0461","","","0.1534","0.1574","","","","","","1.01","","","","has coordinates","189303","2020-10-21","18:00:00",""
"1544830","19.513","0.0011","7.6986","0.0004","19.589","0.001","90","","118.61","0.006","90","","2583.4","0.3","210","2","210","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.1071","0.0535","","","0.0802","0.1147","","","","","","1.003","","","","has coordinates","301779","2025-08-18","16:06:49",""
"1544831","19.52","0.0012","7.7018","0.0003","19.601","0.0012","90","","118.593","0.008","90","","2587.4","0.3","220","2","220","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.1035","0.0565","","","0.085","0.1216","","","","","","1.085","","","","has coordinates","301779","2025-08-18","16:06:49",""
"1544832","19.527","0.0013","7.7049","0.0003","19.617","0.0012","90","","118.58","0.008","90","","2591.8","0.3","230","2","230","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.0808","0.0567","","","0.0804","0.1188","","","","","","1.087","","","","has coordinates","301779","2025-08-18","16:06:49",""
"1544833","19.53","0.0014","7.7094","0.0003","19.629","0.0013","90","","118.57","0.009","90","","2595.6","0.4","240","2","240","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.0847","0.057","","","0.0746","0.1104","","","","","","1.082","","","","has coordinates","189303","2020-10-21","18:00:00",""
"1544834","19.533","0.0014","7.7136","0.0003","19.638","0.0014","90","","118.556","0.009","90","","2598.9","0.4","250","2","250","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.1002","0.062","","","0.087","0.1269","","","","","","1.02","","","","has coordinates","189303","2020-10-21","18:00:00",""
"1544835","19.539","0.0013","7.718","0.0003","19.652","0.0013","90","","118.54","0.009","90","","2603.4","0.3","260","2","260","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.0992","0.0577","","","0.081","0.1209","","","","","","1.067","","","","has coordinates","189303","2020-10-21","18:00:00",""
"1544836","19.544","0.0014","7.7236","0.0003","19.666","0.0014","90","","118.528","0.009","90","","2608.1","0.4","270","2","270","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.1092","0.0592","","","0.0856","0.121","","","","","","1.01","","","","has coordinates","189303","2020-10-21","18:00:00",""
"1544837","19.557","0.0014","7.7351","0.0004","19.684","0.0014","90","","118.51","0.009","90","","2616.6","0.4","290","2","290","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.109","0.0581","","","0.0795","0.1127","","","","","","1","","","","has coordinates","189303","2020-10-21","18:00:00",""
"1544838","19.559","0.0017","7.7357","0.0004","19.689","0.0015","90","","118.499","0.016","90","","2618","0.5","296","2","296","2","","","","","","","","5","P 1 c 1","P -2yc","7","3-(trimethylammonium)-benzoic acid iodide hydrate","3-(trimethylammonium)-benzoic acid iodide hydrate","","- C10 H16 I N O3 -","- C10 H16 I N O3 -","- C80 H128 I8 N8 O24 -","8","4","","Roszak, Kinga; Katrusiak, Andrzej; Dega-Szafran, Zofia; Komasa, Anna; Kowalczyk, Iwona; Szafran, Mirosław","Conformational flexibility and pseudosymmetric aggregation in a betainium salt hydrate","Structural Chemistry","2016","","","","","10.1007/s11224-016-0889-4","","","0.71073","MoKα","","0.0998","0.0594","","","0.0902","0.1176","","","","","","1.006","","","","has coordinates","189303","2020-10-21","18:00:00",""
"5000155","3.8014","0.0003","11.6153","0.001","12.9843","0.0012","90","","94.984","0.006","90","","571.15","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 N O2 -","- C6 H5 N O2 -","- C24 H20 N4 O8 -","4","1","","Boese, Roland; Bläser, Dieter; Nussbaumer, Michael; Krygowski, Tadeusz Marek","Low temperature crystal and molecular structure of nitrobenzene","Structural Chemistry","1992","3","5","363","368","10.1007/BF00678559","","","","","","","","","","","","","","","","","","","","","has coordinates","301844","2025-08-21","10:11:30",""