# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-01T19:08:38+02:00
# Query:
# SELECT data.*
# FROM
# data JOIN jaltnames
# ON altname = journal
# WHERE
# (status is null or status != 'retracted') and
# (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section C Structural Chemistry') AND volume = 76 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
"2021845","16.0576","0.0012","24.7423","0.0019","18.2142","0.0014","90","","105.443","0.001","90","","6975.3","0.9","110","2","110","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Bis(μ-butyl 2,6-di-tert-butyl-4-methylphenyl hydrogen phosphato-κO:κO')di-μ-hydroxido-bis[(butyl 2,6-di-tert-butyl-4-methylphenyl hydrogen phosphato-κO)(butyl 2,6-di-tert-butyl-4-methylphenyl phosphato-κO)chromium](Cr—Cr) heptane disolvate","","- C128 H228 Cr2 O26 P6 -","- C128 H228 Cr2 O26 P6 -","- C256 H456 Cr4 O52 P12 -","2","1","FP3081","Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Komarov, Pavel D.; Vinogradov, Alexey A.; Churakov, Andrei V.; Nifant'ev, Ilya E.; Minyaev, Mikhail E.","Chromium complexes bearing disubstituted organophosphate ligands and their use in ethylene polymerization","Acta Crystallographica Section C","2020","76","1","93","103","10.1107/S2053229619015699","","","0.71073","MoKα","","0.0541","0.0427","","","0.1047","0.1118","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","247889","2020-10-21","18:00:00",""
"2021846","15.4994","0.001","23.1995","0.0016","25.5787","0.0017","90","","90","","90","","9197.5","1.1","150","2","150","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","[μ-Bis(2,6-diisopropylphenyl) phosphato-1κO:2κO']bis[bis(2,6-diisopropylphenyl) phosphato]-1κO,2κO-chlorido-2κCl-triethanol-1κ^2^O,2κO-di-μ-ethanolato-1κ^2^O:2κ^2^O-dichromium(Cr—Cr) ethanol monosolvate","","- C84 H136 Cl Cr2 O18 P3 -","- C84 H136 Cl Cr2 O18 P3 -","- C336 H544 Cl4 Cr8 O72 P12 -","4","1","FP3081","Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Komarov, Pavel D.; Vinogradov, Alexey A.; Churakov, Andrei V.; Nifant'ev, Ilya E.; Minyaev, Mikhail E.","Chromium complexes bearing disubstituted organophosphate ligands and their use in ethylene polymerization","Acta Crystallographica Section C","2020","76","1","93","103","10.1107/S2053229619015699","","","0.71073","MoKα","","0.0901","0.0497","","","0.0949","0.1076","","","","","","0.961","","","","has coordinates,has disorder,has Fobs","247889","2020-10-21","18:00:00",""
"2021847","12.8003","0.001","14.3922","0.0011","19.0048","0.0015","76.5044","0.0012","74.5363","0.0012","66.3984","0.0011","3060.2","0.4","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Di-μ-ethanolato-1κ^2^O:2κ^2^O-bis{[bis(2,6-diisopropylphenyl) hydrogen phosphato-κO][bis(2,6-diisopropylphenyl) phosphato-κO]chlorido(ethanol-κO)chromium}(Cr—Cr) benzene disolvate","","- C116 H172 Cl2 Cr2 O20 P4 -","- C116 H172 Cl2 Cr2 O20 P4 -","- C116 H172 Cl2 Cr2 O20 P4 -","1","0.5","FP3081","Tavtorkin, Alexander N.; Korchagina, Sof'ya A.; Komarov, Pavel D.; Vinogradov, Alexey A.; Churakov, Andrei V.; Nifant'ev, Ilya E.; Minyaev, Mikhail E.","Chromium complexes bearing disubstituted organophosphate ligands and their use in ethylene polymerization","Acta Crystallographica Section C","2020","76","1","93","103","10.1107/S2053229619015699","","","0.71073","MoKα","","0.066","0.0492","","","0.1385","0.1493","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","247889","2020-10-21","18:00:00",""
"2021848","10.6325","0.0002","14.7734","0.0002","21.7751","0.0004","90","","90","","90","","3420.39","0.1","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","4-(2-Methoxyphenyl)-1,1-diphenylbut-1-en-3-yne","","- C23 H18 O -","- C23 H18 O -","- C184 H144 O8 -","8","1","QS3087","Pineda, Leslie W.; Arias, María Laura; Cabezas, Jorge A.","Crystal structures and biological activity of 1,1,4-triphenyl-substituted 1,3-enyne compounds","Acta Crystallographica Section C","2020","76","1","87","92","10.1107/S2053229619016127","","","1.54178","CuKα","","0.052","0.0433","","","0.1047","0.11","","","","","","1.041","","","","has coordinates,has Fobs","247890","2020-10-21","18:00:00",""
"2021849","9.6548","0.0005","22.2107","0.001","7.9248","0.0004","90","","105.749","0.001","90","","1635.6","0.14","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-(4-Nitrophenyl)-1,1-diphenylbut-1-en-3-yne","","- C22 H15 N O2 -","- C22 H15 N O2 -","- C88 H60 N4 O8 -","4","1","QS3087","Pineda, Leslie W.; Arias, María Laura; Cabezas, Jorge A.","Crystal structures and biological activity of 1,1,4-triphenyl-substituted 1,3-enyne compounds","Acta Crystallographica Section C","2020","76","1","87","92","10.1107/S2053229619016127","","","0.71073","MoKα","","0.0672","0.0421","","","0.0898","0.0995","","","","","","1.037","","","","has coordinates,has Fobs","247890","2020-10-21","18:00:00",""
"2021850","14.3054","0.0003","5.8354","0.0001","19.0365","0.0004","90","","90.935","0.001","90","","1588.91","0.05","100","2","100","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","4-(2-Methylphenyl)-1,1-diphenylbut-1-en-3-yne","","- C23 H18 -","- C23 H18 -","- C92 H72 -","4","1","QS3087","Pineda, Leslie W.; Arias, María Laura; Cabezas, Jorge A.","Crystal structures and biological activity of 1,1,4-triphenyl-substituted 1,3-enyne compounds","Acta Crystallographica Section C","2020","76","1","87","92","10.1107/S2053229619016127","","","1.54178","CuKα","","0.0715","0.0497","","","0.1072","0.1163","","","","","","1.077","","","","has coordinates,has Fobs","247890","2020-10-21","18:00:00",""
"2021851","9.3538","0.0002","9.7899","0.0003","19.3432","0.0005","90","","90","","90","","1771.31","0.08","175","","175","","","","","","","","","5","P n a 21","P 2c -2n","33","","Diphenyl (cycloheptylamido)phosphate","","- C19 H24 N O3 P -","- C19 H24 N O3 P -","- C76 H96 N4 O12 P4 -","4","1","YO3071","Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; van der Lee, Arie; Chithran, Akshara; Damodaran, Krishnan","Conformational flexibility in amidophosphoesters: a CSD analysis completed with two new crystal structures of (C~6~H~5~O)~2~P(O)X [X~= NHC~7~H~13~ and N(CH~2~C~6~H~5~)~2~]","Acta Crystallographica Section C","2020","76","1","104","116","10.1107/S2053229619016619","","","0.71073","MoKα","","0.0607","0.0522","","0.1054","0.0964","0.1028","","","","","","0.9502","","","","has coordinates,has Fobs","247888","2020-10-21","18:00:00",""
"2021852","8.3404","0.0003","9.5349","0.0005","14.9677","0.0007","76.28","0.004","75.778","0.004","72.055","0.004","1080.73","0.09","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","Diphenyl (dibenzylamido)phosphate","","- C26 H24 N O3 P -","- C26 H24 N O3 P -","- C52 H48 N2 O6 P2 -","2","1","YO3071","Vahdani Alviri, Banafsheh; Pourayoubi, Mehrdad; Abdul Salam, Abdul Ajees; Nečas, Marek; van der Lee, Arie; Chithran, Akshara; Damodaran, Krishnan","Conformational flexibility in amidophosphoesters: a CSD analysis completed with two new crystal structures of (C~6~H~5~O)~2~P(O)X [X~= NHC~7~H~13~ and N(CH~2~C~6~H~5~)~2~]","Acta Crystallographica Section C","2020","76","1","104","116","10.1107/S2053229619016619","","x-ray","0.71073","MoKα","","0.0361","0.033","","","0.0837","0.086","","","","","","1.049","","","","has coordinates,has Fobs","247888","2020-10-21","18:00:00",""
"2021925","13.023","0.004","7.34","0.002","27.762","0.009","90","","97.693","0.005","90","","2629.9","1.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Dihydrazone-N,N'-bis(3-formylindole)","(1Z,2Z)-1,2-Bis{(E)-[(1H-indol-3-yl)methylidene]hydrazinylidene}-1,2-diphenylethane","","- C32 H24 N6 -","- C32 H24 N6 -","- C128 H96 N24 -","4","1","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.1027","0.0493","","","0.0885","0.1027","","","","","","0.882","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021926","10.2585","0.0004","11.961","0.0005","12.8232","0.0006","64.941","0.004","79.573","0.003","76.829","0.004","1381.45","0.11","293","2","293","2","","","","","","","","3","P -1","-P 1","2","Dihydrazone-N,N'-bis(3-acetylindole)","(1Z,2Z)-1,2-Bis{(E)-[1-(1H-indol-3-yl)ethylidene]hydrazinylidene}-1,2-diphenylethane","","- C34 H28 N6 -","- C34 H28 N6 -","- C68 H56 N12 -","2","1","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.0515","0.0444","","","0.122","0.1294","","","","","","1.045","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021927","11.271","0.0006","11.6944","0.0007","12.5164","0.0006","79.875","0.004","87.701","0.004","64.941","0.006","1470.1","0.16","293","2","293","2","","","","","","","","3","P -1","-P 1","2","Benzil dihydrazone-N,N'-bis(1-methyl-3-formylindole) acetonitrile solvate","(1Z,2Z)-1,2-Bis{(E)-[(1-methyl-1H-indol-3-yl)\ methylidene]hydrazinylidene}-1,2-diphenylethane acetonitrile hemisolvate","","- C70 H59 N13 -","- C70 H59 N13 -","- C70 H59 N13 -","1","0.5","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.062","0.0494","","","0.1389","0.1514","","","","","","1.043","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021928","26.195","0.008","9.809","0.003","11.806","0.004","90","","115.23","0.005","90","","2744.1","1.5","298","2","298","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","Benzil dihydrazone-N,N'-bis(1-formylnaphthalene)","(1Z,2Z)-1,2-Bis{(E)-[(naphthalen-1-yl)methylidene]hydrazinylidene}-1,2-diphenylethane","","- C36 H26 N4 -","- C36 H26 N4 -","- C144 H104 N16 -","4","0.5","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.1419","0.0617","","","0.1093","0.1299","","","","","","0.954","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021929","6.8767","0.0001","8.3698","0.0002","32.6317","0.0006","90","","90","","90","","1878.17","0.06","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(Z)-2-{(E)-[(1H-Indol-3-yl)methylidene]hydrazinylidene}-\ 1,2-diphenylethanone","","- C23 H17 N3 O -","- C23 H17 N3 O -","- C92 H68 N12 O4 -","4","1","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.0369","0.0348","","","0.0932","0.0957","","","","","","1.024","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021930","8.358","0.0001","8.358","0.0001","54.6705","0.0007","90","","90","","90","","3819.07","0.08","293","2","293","2","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","","(Z)-2-{(E)-[1-(1H-Indol-3-yl)ethylidene]hydrazinylidene}-\ 1,2-diphenylethanone","","- C24 H19 N3 O -","- C24 H19 N3 O -","- C192 H152 N24 O8 -","8","1","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.0429","0.0407","","","0.1111","0.113","","","","","","1.055","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021931","18.6779","0.0006","8.6694","0.0003","12.7956","0.0004","90","","106.91","0.004","90","","1982.36","0.12","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(Z)-2-{(E)-[(1-Methyl-1H-indol-3-yl)methylidene]hydrazinylidene}-1,2-diphenylethanone","","- C24 H19 N3 O -","- C24 H19 N3 O -","- C96 H76 N12 O4 -","4","1","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.059","0.0449","","","0.1268","0.1402","","","","","","1.029","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021932","17.2081","0.0013","9.4075","0.0008","11.9703","0.0009","90","","94.814","0.007","90","","1931","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(Z)-2-{(E)-[(Naphthalen-1-yl)methylidene]hydrazinylidene}-1,2-diphenylethanone","","- C25 H18 N2 O -","- C25 H18 N2 O -","- C100 H72 N8 O4 -","4","1","FP3080","Tan, Xue-Jie; Wang, Di; Hei, Xiao-Ming; Yang, Feng-Cun; Zhu, Ya-Ling; Xing, Dian-Xiang; Ma, Jian-Ping","Synthesis, crystal structures, antiproliferative activities and reverse docking studies of eight novel Schiff bases derived from benzil","Acta Crystallographica Section C","2020","76","1","44","63","10.1107/S2053229619015687","","","0.71073","MoKα","","0.158","0.052","","","0.0612","0.0828","","","","","","0.867","","","","has coordinates,has Fobs","246406","2020-10-21","18:00:00",""
"2021933","9.419","0.004","8.322","0.003","14.342","0.006","90","","93.612","0.006","90","","1122","0.8","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(3aR,4S,7R,7aS)-2-Phenyl-3a,4,7,7a-tetrahydro-4,7-epoxy-1H-isoindole-1,3(2H)-dione","","- C14 H11 N O3 -","- C14 H11 N O3 -","- C56 H44 N4 O12 -","4","1","YO3069","Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang","Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism","Acta Crystallographica Section C","2020","76","1","75","86","10.1107/S2053229619016164","","","0.71073","MoKα","","0.0843","0.052","","","0.1083","0.1186","","","","","","0.922","","","","has coordinates,has Fobs","246407","2020-10-21","18:00:00",""
"2021934","5.285","0.003","18.418","0.009","6.699","0.003","90","","100.105","0.007","90","","642","0.6","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","","(3aR,4S,7R,7aS)-2-(4-Nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxy-1H-isoindole-1,3(2H)-dione","","- C14 H10 N2 O5 -","- C14 H10 N2 O5 -","- C28 H20 N4 O10 -","2","1","YO3069","Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang","Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism","Acta Crystallographica Section C","2020","76","1","75","86","10.1107/S2053229619016164","","","0.71073","MoKα","","0.0868","0.0666","","","0.1572","0.1682","","","","","","0.965","","","","has coordinates,has Fobs","246407","2020-10-21","18:00:00",""
"2021935","5.3661","0.0004","18.6171","0.0016","6.6116","0.0005","90","","98.918","0.007","90","","652.52","0.09","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","norcantharidine - 4-nitraaniline","(3aR,4S,7R,7aS)-2-(4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione","","- C14 H12 N2 O5 -","- C14 H12 N2 O5 -","- C28 H24 N4 O10 -","2","1","YO3069","Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang","Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism","Acta Crystallographica Section C","2020","76","1","75","86","10.1107/S2053229619016164","","","1.54184","CuKα","","0.0447","0.0403","","","0.1022","0.1091","","","","","","1.059","","","","has coordinates,has Fobs","246407","2020-10-21","18:00:00",""
"2021936","10.035","0.0017","5.5937","0.0013","8.9634","0.0017","90","","90","","90","","503.14","0.17","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","norcantharidine - 2-aminoethanol","(3aR,4S,7R,7aS)-2-(2-Hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione","","- C10 H13 N O4 -","- C10 H13 N O4 -","- C20 H26 N2 O8 -","2","0.5","YO3069","Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang","Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism","Acta Crystallographica Section C","2020","76","1","75","86","10.1107/S2053229619016164","","","1.54184","CuKα","","0.0588","0.0448","","","0.0899","0.099","","","","","","1.067","","","","has coordinates,has Fobs","246407","2020-10-21","18:00:00",""
"2021937","16.908","0.0011","8.432","0.0006","34.872","0.003","90","","102.782","0.002","90","","4848.4","0.6","293","2","293","2","","","","","","","","5","P 1 c 1","P -2yc","7","","Poly[[tris{μ-1,3-bis[(imidazol-1-yl)methyl]benzene}bis[μ~3~-4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoato]trizinc(II)] dimethylformamide disolvate trihydrate]","","- C96 H86 N20 O17 Zn3 -","- C96 H84 N20 O17 Zn3 -","- C192 H168 N40 O34 Zn6 -","2","1","QF3030","Wang, Saier; Bi, Rong; Liu, Jiadi; Shi, Ying; Wang, Kuaibing; Mao, Feifei; Wu, Hua","A self-penetrated three-dimensional zinc(II) coordination framework based on 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoic acid and 1,3-bis[(imidazol-1-yl)methyl]benzene ligands: synthesis, structure and properties","Acta Crystallographica Section C","2020","76","1","10","16","10.1107/S2053229619015547","","","0.71073","MoKα","","0.0635","0.058","","","0.1575","0.1616","","","","","","1.083","","","","has coordinates","246408","2020-10-21","18:00:00",""
"2021938","18.632","0.003","19.933","0.003","4.3095","0.0006","90","","90","","90","","1600.5","0.4","296","2","296","2","","","","","","","","3","F d d 2","F 2 -2d","43","","Bis(5-amino-1,2,4-triazol-3-yl)methane","","- C5 H8 N8 -","- C5 H8 N8 -","- C40 H64 N64 -","8","0.5","QS3089","Li, Hongya; Yan, Biao; Ma, Haixia; Sun, Zhiyong; Ma, Yajun; Zhang, Zhifang","Crystal structure, thermodynamic properties and detonation characterization of bis(5-amino-1,2,4-triazol-3-yl)methane","Acta Crystallographica Section C","2020","76","1","64","68","10.1107/S2053229619016231","","","0.71073","MoKα","","0.0314","0.0284","","","0.0666","0.0681","","","","","","1.074","","","","has coordinates,has Fobs","246409","2020-10-21","18:00:00",""
"2021939","21.086","0.002","8.0671","0.0009","15.9578","0.0018","90","","103.623","0.002","90","","2638.1","0.5","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[[μ-5,5'-bis(1H-imidazol-1-yl)-2,2'-bithiophene-κ^2^N:N'](μ~2~-4,4'-oxydibenzoato-κ^2^O:O')copper(II)]","","- C28 H18 Cu N4 O5 S2 -","- C28 H18 Cu N4 O5 S2 -","- C112 H72 Cu4 N16 O20 S8 -","4","0.5","LF3106","Shi, Zhi-Qiang; Ji, Ning-Ning; Hu, Hai-Liang","One-pot concomitant preparation of two copper(II) coordination polymers with different configurations of bridging bithiophene ligands","Acta Crystallographica Section C","2020","76","1","37","43","10.1107/S2053229619016024","","","0.71073","MoKα","","0.0341","0.0294","","","0.0923","0.0954","","","","","","1.038","","","","has coordinates,has Fobs","246410","2020-10-21","18:00:00",""
"2021940","11.14","0.003","12.522","0.004","14.911","0.005","74.487","0.005","87.709","0.005","79.511","0.006","1970.7","1.1","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","catena-Poly[μ-aqua-bis[μ-5,5'-bis(1H-imidazol-1-yl)-2,2'-bithiophene-κ^2^N:N']bis(μ~3~-4,4'-oxydibenzoato)-κ^3^O:O':O'';κ^4^O:O',O'':O'-dicopper(II)]","","- C42 H28 Cu2 N4 O11 S2 -","- C42 H28 Cu2 N4 O11 S2 -","- C84 H56 Cu4 N8 O22 S4 -","2","1","LF3106","Shi, Zhi-Qiang; Ji, Ning-Ning; Hu, Hai-Liang","One-pot concomitant preparation of two copper(II) coordination polymers with different configurations of bridging bithiophene ligands","Acta Crystallographica Section C","2020","76","1","37","43","10.1107/S2053229619016024","","","0.71073","MoKα","","0.047","0.038","","","0.1215","0.1278","","","","","","1.042","","","","has coordinates,has Fobs","246410","2020-10-21","18:00:00",""
"2021941","7.4985","0.0005","11.3099","0.0007","14.7152","0.0007","101.142","0.005","95.336","0.005","99.286","0.006","1198.41","0.13","120","2","120.15","","","","","","","","","5","P -1","-P 1","2","","Poly[[diaqua{μ~4~-1,1,2,2-tetrakis[4-(1H-1,2,4-triazol-1-yl)phenyl]ethylene-κ^4^N:N':N'':N'''}cobalt(II)] benzene-1,4-dicarboxylic acid benzene-1,4-dicarboxylate]","","- C50 H38 Co N12 O10 -","- C50 H38 Co N12 O10 -","- C50 H38 Co N12 O10 -","1","0.5","OV3134","Wang, Zhi-Xiang; Tian, Hai-Xin; Ding, Jian-Gang; Li, Bao-Long; Wu, Bing","A Co-MOF with a (4,4)-connected binodal two-dimensional topology: synthesis, structure and photocatalytic properties","Acta Crystallographica Section C","2020","76","1","23","29","10.1107/S2053229619016097","","","0.71073","MoKα","","0.1072","0.0588","","","0.1124","0.1399","","","","","","1.042","","","","has coordinates,has Fobs","246411","2020-10-21","18:00:00",""
"2021942","8.3729","0.0002","8.3729","0.0002","20.0206","0.0006","90","","90","","120","","1215.51","0.05","293","2","293","2","","","","","","","","5","P 32","P 32","145","","N-(2,6-Dimethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ^6^,1-\ benzothiazine-3-carboxamide","","- C17 H16 N2 O4 S -","- C17 H16 N2 O4 S -","- C51 H48 N6 O12 S3 -","3","1","KU3258","Shishkina, Svitlana V.; Ukrainets, Igor V.; Vashchenko, Olga V.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Petrushova, Lidiya A.; Sim, Galina","Biological properties of two enantiomorphic forms of N-(2,6-dimethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ^6^,1-benzothiazine-3-carboxamide, a structural analogue of piroxicam","Acta Crystallographica Section C","2020","76","1","69","74","10.1107/S2053229619016450","","","0.71073","MoKα","","0.0473","0.0363","","","0.0867","0.0929","","","","","","1.041","","","","has coordinates,has Fobs","246412","2020-10-21","18:00:00",""
"2021943","8.3735","0.0003","8.3735","0.0003","20.0299","0.0008","90","","90","","120","","1216.25","0.08","293","2","293","2","","","","","","","","5","P 31","P 31","144","","N-(2,6-Dimethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ^6^,1-\ benzothiazine-3-carboxamide","","- C17 H16 N2 O4 S -","- C17 H16 N2 O4 S -","- C51 H48 N6 O12 S3 -","3","1","KU3258","Shishkina, Svitlana V.; Ukrainets, Igor V.; Vashchenko, Olga V.; Voloshchuk, Natali I.; Bondarenko, Pavlo S.; Petrushova, Lidiya A.; Sim, Galina","Biological properties of two enantiomorphic forms of N-(2,6-dimethylphenyl)-4-hydroxy-2,2-dioxo-1H-2λ^6^,1-benzothiazine-3-carboxamide, a structural analogue of piroxicam","Acta Crystallographica Section C","2020","76","1","69","74","10.1107/S2053229619016450","","","0.71073","MoKα","","0.0599","0.0445","","","0.092","0.102","","","","","","1.001","","","","has coordinates,has Fobs","246412","2020-10-21","18:00:00",""
"2021944","10.645","0.003","19.161","0.009","11.503","0.003","90","","93.75","0.02","90","","2341.2","1.4","173","1","173","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-Pms-Acp-(S)-Pms-Acp-(S)-Pms-Acp-NMe~2~","","- C49 H61 N5 O9 -","- C49 H61 N5 O9 -","- C98 H122 N10 O18 -","2","1","KY3193","Linden, Anthony; Magirius, J. E. Florian; Heimgartner, Heinz","Solid-state conformations of linear depsipeptide amides with an alternating sequence of α,α-disubstituted α-amino acid and α-hydroxy acid","Acta Crystallographica Section C Structural Chemistry","2019","76","1","1","","10.1107/S2053229619016073","","","0.71073","MoKα","","0.1376","0.0754","","","0.1893","0.2175","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","246413","2020-10-21","18:00:00",""
"2021945","10.388","0.004","12.756","0.006","21.624","0.005","90","","93.55","0.03","90","","2859.9","1.9","173","1","173","1","","","","","","","","4","P 1 21 1","P 2yb","4","","(S)-Pms-Aib-(S)-Pms-Aib-NMe~2~","","- C28 H37 N3 O6 -","- C28 H37 N3 O6 -","- C112 H148 N12 O24 -","4","2","KY3193","Linden, Anthony; Magirius, J. E. Florian; Heimgartner, Heinz","Solid-state conformations of linear depsipeptide amides with an alternating sequence of α,α-disubstituted α-amino acid and α-hydroxy acid","Acta Crystallographica Section C Structural Chemistry","2019","76","1","1","","10.1107/S2053229619016073","","","0.71073","MoKα","","0.1219","0.0522","","","0.1231","0.1485","","","","","","1.035","","","","has coordinates,has Fobs","246413","2020-10-21","18:00:00",""
"2021946","9.937","0.005","18.319","0.007","16.436","0.003","90","","90.19","0.03","90","","2992","2","173","1","173","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(S,R)-Pms-Acp-(R,S)-Pms-Acp-NMe~2~/(R,S)-Pms-Acp-(R,S)-Pms-Acp-NMe~2~ (1:1)","","- C32 H41 N3 O6 -","- C32 H41 N3 O6 -","- C128 H164 N12 O24 -","4","1","KY3193","Linden, Anthony; Magirius, J. E. Florian; Heimgartner, Heinz","Solid-state conformations of linear depsipeptide amides with an alternating sequence of α,α-disubstituted α-amino acid and α-hydroxy acid","Acta Crystallographica Section C Structural Chemistry","2019","76","1","1","","10.1107/S2053229619016073","","","0.71073","MoKα","","0.1365","0.0695","","","0.174","0.2045","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","246413","2020-10-21","18:00:00",""
"2021947","18.922","0.005","18.3","0.003","8.072","0.006","90","","90","","90","","2795","2","173","1","173","1","","","","","","","","4","P n a 21","P 2c -2n","33","","(R,S)-Mns-Acp-(S,R)-Mns-Acp-NMe~2~","","- C30 H37 N3 O6 -","- C30 H37 N3 O6 -","- C120 H148 N12 O24 -","4","1","KY3193","Linden, Anthony; Magirius, J. E. Florian; Heimgartner, Heinz","Solid-state conformations of linear depsipeptide amides with an alternating sequence of α,α-disubstituted α-amino acid and α-hydroxy acid","Acta Crystallographica Section C Structural Chemistry","2019","76","1","1","","10.1107/S2053229619016073","","","0.71073","MoKα","","0.1567","0.0551","","","0.1245","0.1609","","","","","","1.014","","","","has coordinates,has disorder,has Fobs","246413","2020-10-21","18:00:00",""
"2021948","15.3994","0.0002","11.5152","0.0001","7.8087","0.0001","90","","90","","90","","1384.69","0.03","130","2","130","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","1-[(2,6-Dimethylphenoxy)ethyl]piperidin-4-ol","","- C15 H23 N O2 -","- C15 H23 N O2 -","- C60 H92 N4 O8 -","4","1","FN3328","Żesławska, Ewa; Kalinowska-Tłuścik, Justyna; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M.","Influence of the position of the methyl substituent and N-oxide formation on the geometry and intermolecular interactions of 1-(phenoxyethyl)piperidin-4-ol derivatives","Acta Crystallographica Section C","2020","76","1","30","36","10.1107/S2053229619015948","","x-ray","0.71073","MoKα","","0.0403","0.0346","","","0.0908","0.097","","","","","","0.842","","","","has coordinates,has Fobs","246414","2020-10-21","18:00:00",""
"2021949","8.517","0.0002","10.019","0.0002","32.323","0.0007","90","","90","","90","","2758.18","0.1","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Compound X","1-[(2,3-Dimethylphenoxy)ethyl]piperidin-4-ol","","- C15 H23 N O2 -","- C15 H23 N O2 -","- C120 H184 N8 O16 -","8","1","FN3328","Żesławska, Ewa; Kalinowska-Tłuścik, Justyna; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M.","Influence of the position of the methyl substituent and N-oxide formation on the geometry and intermolecular interactions of 1-(phenoxyethyl)piperidin-4-ol derivatives","Acta Crystallographica Section C","2020","76","1","30","36","10.1107/S2053229619015948","","","0.71073","MoKα","","0.0655","0.0434","","","0.0862","0.0953","","","","13.639","13.639","1.046","","","","has coordinates,has Fobs","246414","2020-10-21","18:00:00",""
"2021950","19.3892","0.0003","6.1746","0.0001","12.6588","0.0002","90","","100.87","0.001","90","","1488.33","0.04","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-[(2,3-Dimethylphenoxy)ethyl]piperidin-4-ol N-oxide monohydrate","","- C15 H25 N O4 -","- C15 H25 N O4 -","- C60 H100 N4 O16 -","4","1","FN3328","Żesławska, Ewa; Kalinowska-Tłuścik, Justyna; Nitek, Wojciech; Marona, Henryk; Waszkielewicz, Anna M.","Influence of the position of the methyl substituent and N-oxide formation on the geometry and intermolecular interactions of 1-(phenoxyethyl)piperidin-4-ol derivatives","Acta Crystallographica Section C","2020","76","1","30","36","10.1107/S2053229619015948","","x-ray","0.71073","MoKα","","0.05","0.0406","","","0.0977","0.1041","","","","","","1.046","","","","has coordinates,has Fobs","246414","2020-10-21","18:00:00",""
"2021951","8.2608","0.0008","14.0676","0.0013","11.5967","0.0011","90","","97.9839","0.0016","90","","1334.6","0.2","10","2","10","2","","","","","","","","6","P 1 21 1","P 2yb","4","[Mn(PaPy3)(NO)](ClO4).2(CH3CN)","(N-{2-[Bis(pyridin-2-ylmethyl)amino]ethyl}pyridine-2-carboxamidato)(nitric oxide)manganese perchlorate acetonitrile disolvate","","- C24 H26 Cl Mn N8 O6 -","- C24 H26 Cl Mn N8 O6 -","- C48 H52 Cl2 Mn2 N16 O12 -","2","1","OP3001","Olmstead, Marilyn M.","Bond length of perchlorate at different temperatures: X-ray and neutron comparison","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000388","","","0.71073","MoKα","","0.0357","0.0338","","","0.0854","0.0869","","","","","","1.037","","","","has coordinates,has Fobs","246946","2020-10-21","18:00:00",""
"2021952","8.2788","0.0003","14.0816","0.0006","11.6343","0.0005","90","","98.0814","0.0007","90","","1342.84","0.09","90","2","90","2","","","","","","","","6","P 1 21 1","P 2yb","4","[Mn(PaPy3)(NO)](ClO4).2(CH3CN)","(N-{2-[Bis(pyridin-2-ylmethyl)amino]ethyl}pyridine-2-carboxamidato)(nitric oxide)manganese perchlorate acetonitrile disolvate","","- C24 H26 Cl Mn N8 O6 -","- C24 H26 Cl Mn N8 O6 -","- C48 H52 Cl2 Mn2 N16 O12 -","2","1","OP3001","Olmstead, Marilyn M.","Bond length of perchlorate at different temperatures: X-ray and neutron comparison","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000388","","","0.71073","MoKα","","0.027","0.0251","","","0.0593","0.0605","","","","","","1.029","","","","has coordinates,has Fobs","246946","2020-10-21","18:00:00",""
"2021953","8.3188","0.0004","14.1117","0.0006","11.6994","0.0005","90","","98.3222","0.0007","90","","1358.96","0.1","170","2","170","2","","","","","","","","6","P 1 21 1","P 2yb","4","[Mn(PaPy3)(NO)](ClO4).2(CH3CN)","(N-{2-[Bis(pyridin-2-ylmethyl)amino]ethyl}pyridine-2-carboxamidato)(nitric oxide)manganese perchlorate acetonitrile disolvate","","- C24 H26 Cl Mn N8 O6 -","- C24 H26 Cl Mn N8 O6 -","- C48 H52 Cl2 Mn2 N16 O12 -","2","1","OP3001","Olmstead, Marilyn M.","Bond length of perchlorate at different temperatures: X-ray and neutron comparison","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000388","","","0.71073","MoKα","","0.0332","0.0296","","","0.0698","0.0717","","","","","","1.038","","","","has coordinates,has Fobs","246946","2020-10-21","18:00:00",""
"2021954","7.134","0.003","9.882","0.003","10.3","0.004","90","","100.484","0.004","90","","714","0.5","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[diaqua[μ~4~-2,5-bis(1H-1,2,4-triazol-1-yl)terephthalato]cobalt(II)]","","- C12 H10 Co N6 O6 -","- C12 H10 Co N6 O6 -","- C24 H20 Co2 N12 O12 -","2","0.5","LF3111","Cai, Hua; Li, Na; Zhang, Nan; Yang, Zhenyun; Cao, Jing; Lin, Yating; Min, Nan; Wang, Jia","Metal-directed supramolecular architectures based on the bifunctional ligand 2,5-bis(1H-1,2,4-triazol-1-yl)terephthalic acid","Acta Crystallographica Section C Structural Chemistry","2020","76","2","","","10.1107/S2053229620000248","","","0.71073","MoKα","","0.0782","0.0484","","","0.1085","0.1222","","","","","","1.047","","","","has coordinates,has Fobs","246947","2020-10-21","18:00:00",""
"2021955","7.3533","0.0011","7.9541","0.0012","8.1396","0.0012","65.416","0.002","88.89","0.002","69.788","0.002","401.92","0.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[[diaqua[μ~4~-2,5-bis(1H-1,2,4-triazol-1-yl)terephthalato]nickel(II)] dihydrate]","","- C12 H14 N6 Ni O8 -","- C12 H14 N6 Ni O8 -","- C12 H14 N6 Ni O8 -","1","0.5","LF3111","Cai, Hua; Li, Na; Zhang, Nan; Yang, Zhenyun; Cao, Jing; Lin, Yating; Min, Nan; Wang, Jia","Metal-directed supramolecular architectures based on the bifunctional ligand 2,5-bis(1H-1,2,4-triazol-1-yl)terephthalic acid","Acta Crystallographica Section C Structural Chemistry","2020","76","2","","","10.1107/S2053229620000248","","","0.71073","MoKα","","0.0384","0.0325","","","0.0708","0.0735","","","","","","1.055","","","","has coordinates,has Fobs","246947","2020-10-21","18:00:00",""
"2021956","15.7712","0.001","13.0392","0.0008","13.0556","0.0008","90","","90","","90","","2684.8","0.3","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","6-Amino-7H-purine-1,9-diium tetrachloridogold(III) chloride monohydrate","","- C5 H9 Au Cl5 N5 O -","- C5 H9 Au Cl5 N5 O -","- C40 H72 Au8 Cl40 N40 O8 -","8","2","JX3049","Savchenkov, Anton; Demina, Ludmila; Safonov, Alexey; Grigoriev, Mikhail; Solovov, Roman; Abkhalimov, Evgeny","Syntheses and crystal structures of new aurate salts of adenine or guanine nucleobases","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229619016656","","","0.71073","MoKα","","0.0217","0.0195","","","0.0377","0.0383","","","","","","1.054","","","","has coordinates,has Fobs","246948","2020-10-21","18:00:00",""
"2021957","8.1408","0.0002","11.9063","0.0004","12.4678","0.0004","84.918","0.002","84.475","0.002","85.649","0.001","1195.35","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","2-Amino-6-oxo-6,7-dihydro-1H-purin-9-ium tetrachloridogold(III) hemihydrate","","- C5 H7 Au Cl4 N5 O1.5 -","- C5 H7 Au Cl4 N5 O1.5 -","- C20 H28 Au4 Cl16 N20 O6 -","4","2","JX3049","Savchenkov, Anton; Demina, Ludmila; Safonov, Alexey; Grigoriev, Mikhail; Solovov, Roman; Abkhalimov, Evgeny","Syntheses and crystal structures of new aurate salts of adenine or guanine nucleobases","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229619016656","","","0.71073","MoKα","","0.0326","0.0266","","","0.0637","0.0661","","","","","","1.035","","","","has coordinates,has Fobs","246948","2020-10-21","18:00:00",""
"2021958","8.288","0.0004","14.3767","0.0007","10.2288","0.0006","90","","104.514","0.005","90","","1179.91","0.11","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Poly[[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene][μ-(S)-4-(1-carboxylatoethoxy)benzoato]zinc(II)] monohydrate]","","- C24 H24 N4 O6 Zn -","- C24 H24 N4 O6 Zn -","- C48 H48 N8 O12 Zn2 -","2","1","JX3053","Xu, Zhong-Xuan; Chen, Guo-Guo; Li, Li-Feng","Temperature-induced solid-to-solid transformation in helical homochiral coordination polymers","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000182","","x-ray","0.71073","MoKα","","0.0343","0.0297","","","0.0735","0.0754","","","","","","1.001","","","","has coordinates,has Fobs","246949","2020-10-21","18:00:00",""
"2021959","8.2888","0.0005","14.3618","0.0007","10.2195","0.0007","90","","104.509","0.007","90","","1177.75","0.13","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Poly[[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene][μ-(R)-4-(1-carboxylatoethoxy)benzoato]zinc(II)] monohydrate]","","- C24 H24 N4 O6 Zn -","- C24 H24 N4 O6 Zn -","- C48 H48 N8 O12 Zn2 -","2","1","JX3053","Xu, Zhong-Xuan; Chen, Guo-Guo; Li, Li-Feng","Temperature-induced solid-to-solid transformation in helical homochiral coordination polymers","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000182","","x-ray","0.71073","MoKα","","0.0341","0.0299","","","0.0734","0.0752","","","","","","1.024","","","","has coordinates,has Fobs","246949","2020-10-21","18:00:00",""
"2021960","9.0631","0.0008","11.8412","0.0007","11.6382","0.001","90","","112.456","0.01","90","","1154.28","0.18","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Poly[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene][μ-(S)-4-(1-carboxylatoethoxy)benzoato]zinc(II)]","","- C24 H22 N4 O5 Zn -","- C24 H22 N4 O5 Zn -","- C48 H44 N8 O10 Zn2 -","2","1","JX3053","Xu, Zhong-Xuan; Chen, Guo-Guo; Li, Li-Feng","Temperature-induced solid-to-solid transformation in helical homochiral coordination polymers","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000182","","x-ray","0.71073","MoKα","","0.0373","0.031","","","0.0729","0.0754","","","","","","0.974","","","","has coordinates,has Fobs","246949","2020-10-21","18:00:00",""
"2021961","9.0571","0.0006","11.8439","0.0006","11.6393","0.0007","90","","112.441","0.008","90","","1154.01","0.14","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Poly[[μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene][μ-(R)-4-(1-carboxylatoethoxy)benzoato]zinc(II)]","","- C24 H22 N4 O5 Zn -","- C24 H22 N4 O5 Zn -","- C48 H44 N8 O10 Zn2 -","2","1","JX3053","Xu, Zhong-Xuan; Chen, Guo-Guo; Li, Li-Feng","Temperature-induced solid-to-solid transformation in helical homochiral coordination polymers","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000182","","x-ray","0.71073","MoKα","","0.029","0.0265","","","0.0691","0.0703","","","","","","1.051","","","","has coordinates,has Fobs","246949","2020-10-21","18:00:00",""
"2021962","12.188","0.001","15.6516","0.001","22.7466","0.0019","90","","95.989","0.003","90","","4315.5","0.6","153","2","153","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[diaquabis{μ~2~-1,4-bis[(2-methyl-1H-imidazol-1-yl)methyl]benzene}bis(μ~2~-glutarato)dinickel(II)] monohydrate]","","- C42 H54 N8 Ni2 O11 -","- C42 H54 N8 Ni2 O11 -","- C168 H216 N32 Ni8 O44 -","4","0.5","DG3002","Zhao, Fang-Hua; Li, Zhong-Lin; Zhang, Shu-Fang; Han, Jian-Hui; Zhang, Mei; Han, Jun; Lin, Yu-Wen; You, Jin-Mao","Two new Ni^II^ and Zn^II^ metal‒organic frameworks of glutarate and 1,4-bis[(2-methyl-1H-imidazol-1-yl)methyl]benzene ligands: syntheses, structures and luminescence sensing properties","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000042","","","0.71073","MoKα","","0.0451","0.0366","","","0.0891","0.0945","","","","","","1.053","","","","has coordinates,has Fobs","246950","2020-10-21","18:00:00",""
"2021963","9.6488","0.0005","17.7245","0.0012","14.9109","0.001","90","","96.47","0.002","90","","2533.8","0.3","153","2","153","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[{μ~2~-1,4-bis[(2-methyl-1H-imidazol-1-yl)methyl]benzene}(μ~2~-glutarato)zinc(II)] tetrahydrate]","","- C21 H32 N4 O8 Zn -","- C21 H32 N4 O8 Zn -","- C84 H128 N16 O32 Zn4 -","4","1","DG3002","Zhao, Fang-Hua; Li, Zhong-Lin; Zhang, Shu-Fang; Han, Jian-Hui; Zhang, Mei; Han, Jun; Lin, Yu-Wen; You, Jin-Mao","Two new Ni^II^ and Zn^II^ metal‒organic frameworks of glutarate and 1,4-bis[(2-methyl-1H-imidazol-1-yl)methyl]benzene ligands: syntheses, structures and luminescence sensing properties","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000042","","","0.71073","MoKα","","0.0484","0.0348","","","0.0783","0.0849","","","","","","1.047","","","","has coordinates,has Fobs","246950","2020-10-21","18:00:00",""
"2021964","14.8316","0.0002","15.2679","0.0001","23.237","0.0002","89.1396","0.0007","78.1097","0.0007","75.4959","0.0008","4981.24","0.09","95","0.6","95","","","","","","","","","6","P -1","-P 1","2","","Nonakis(2-methoxyaniline) bis(diphosphopentamolybdate) trihydrate","","- C59.5 H76.5 Mo10 N8.5 O60.029 P4 -","- C63 H90 Mo10 N9 O58 P4 -","- C126 H180 Mo20 N18 O116 P8 -","2","1","YD3001","Skorepova, Eliska; Harchani, Ali; Ftini, Mohamed Mongi; Dušek, Michal; Haddad, Amor","Crystal structure of a new polyoxometalate (POM) compound with a high level of crystallographic disorder","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229619015596","","x-ray","1.54184","CuKα","","0.0958","0.0828","","","0.2124","0.2187","","","","2.93","2.93","2.74","","","","has coordinates,has Fobs","246997","2020-10-21","18:00:00",""
"2021965","20.089","0.003","11.1502","0.0017","21.972","0.003","90","","97.945","0.005","90","","4874.4","1.2","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","rac-(Acetonitrile-κN)(3-aminopyridine-κN)[2,2'-bis(diphenylphosphanyl)-1,1'-binaphthyl-κ^2^P,P']copper(I) hexafluoridophosphate dichloromethane monosolvate","","- C52 H43 Cl2 Cu F6 N3 P3 -","- C52 H43 Cl2 Cu F6 N3 P3 -","- C208 H172 Cl8 Cu4 F24 N12 P12 -","4","1","OV3136","Wang, Dan-Dan; Wang, Jian-Teng; Song, Li; Wang, You-Yu; Chai, Wen-Xiang","A new heteroleptic phosphorescent cuprous complex supported by a BINAP ligand: synthesis, structure, luminescence properties and theoretical analyses","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000601","","","0.71073","MoKα","","0.0714","0.0579","","","0.1697","0.1837","","","","","","1.033","","","","has coordinates,has Fobs","247405","2020-10-21","18:00:00",""
"2021966","7.49","0.0015","9.42","0.0019","9.6533","0.0019","117.97","0.03","93.19","0.03","99.12","0.03","587.3","0.3","293","2","293.15","","","","","","","","","5","P -1","-P 1","2","","Poly[[diaquabis(μ~4~-1H-benzimidazole-5,6-dicarboxylato-κ^6^N^3^:O^5^,O^5'^:O^5^,O^6^:O^6'^)(μ~2~-oxalato-κ^4^O^1^,O^2^:O^1'^,O^2'^)dieuropium(III)] dihydrate]","","- C20 H16 Eu2 N4 O16 -","- C20 H16 Eu2 N4 O16 -","- C20 H16 Eu2 N4 O16 -","1","0.5","JX3052","Zheng, Wenxu; Wu, Kechen","Anion-directed assemblies of europium(III) coordination polymers based on 1H-benzimidazole-5,6-dicarboxylate: structures and luminescence properties","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000637","","","0.71073","MoKα","","0.0452","0.0387","","","0.0747","0.0795","","","","","","1.104","","","","has coordinates,has Fobs","247406","2020-10-21","18:00:00",""
"2021967","6.961","0.0007","7.9482","0.0009","10.9901","0.0013","101.579","0.004","106.761","0.004","95.588","0.004","562.51","0.11","298","2","298.15","","","","","","","","","6","P -1","-P 1","2","","Poly[(μ~3~-1H-benzimidazol-3-ium-5,6-dicarboxylato-κ^5^O^5^:O^5'^,O^6^:O^6^,O^6'^)(μ~3~-sulfato-κ^3^O,O',O'')europium(III)]","","- C9 H5 Eu N2 O8 S -","- C9 H5 Eu N2 O8 S -","- C18 H10 Eu2 N4 O16 S2 -","2","1","JX3052","Zheng, Wenxu; Wu, Kechen","Anion-directed assemblies of europium(III) coordination polymers based on 1H-benzimidazole-5,6-dicarboxylate: structures and luminescence properties","Acta Crystallographica Section C","2020","76","2","","","10.1107/S2053229620000637","","","0.71073","MoKα","","0.0343","0.0278","","","0.0555","0.0583","","","","","","1.111","","","","has coordinates,has Fobs","247406","2020-10-21","18:00:00",""
"2021968","7.185","0.003","12.917","0.006","13.697","0.006","90","","90","","90","","1271.2","1","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Deferiprone","3-Hydroxy-1,2-dimethylpyridin-4-one","","- C7 H9 N O2 -","- C7 H9 N O2 -","- C56 H72 N8 O16 -","8","1","CU3158","Rajendrakumar, Satyasree; Durga, Anuja Surampudi Venkata Sai; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar","Two novel polymorphic forms of iron-chelating agent deferiprone","Acta Crystallographica Section C","2020","76","2","193","200","10.1107/S2053229620000959","","","0.71073","MoKα","","0.0434","0.0416","","","0.1149","0.1165","","","","","","1.107","","","","has coordinates,has Fobs","247437","2020-10-21","18:00:00",""
"2021969","6.4847","0.0001","13.6853","0.0003","7.1462","0.0001","90","","95.6583","0.0008","90","","631.1","0.019","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Deferiprone","3-Hydroxy-1,2-dimethylpyridin-4-one","","- C7 H9 N O2 -","- C7 H9 N O2 -","- C28 H36 N4 O8 -","4","1","CU3158","Rajendrakumar, Satyasree; Durga, Anuja Surampudi Venkata Sai; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar","Two novel polymorphic forms of iron-chelating agent deferiprone","Acta Crystallographica Section C","2020","76","2","193","200","10.1107/S2053229620000959","","","0.71073","MoKα","","0.0462","0.0389","","","0.1006","0.1046","","","","","","1.068","","","","has coordinates,has Fobs","247437","2020-10-21","18:00:00",""
"2021970","19.4132","0.0008","13.7057","0.0007","7.1809","0.0007","90","","91.775","0.001","90","","1909.7","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Deferiprone","3-Hydroxy-1,2-dimethylpyridin-4-one","","- C7 H9 N O2 -","- C7 H9 N O2 -","- C84 H108 N12 O24 -","12","3","CU3158","Rajendrakumar, Satyasree; Durga, Anuja Surampudi Venkata Sai; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar","Two novel polymorphic forms of iron-chelating agent deferiprone","Acta Crystallographica Section C","2020","76","2","193","200","10.1107/S2053229620000959","","","0.71073","MoKα","","0.0647","0.0472","","","0.1167","0.1259","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","247437","2020-10-21","18:00:00",""
"2021972","8.15","0.002","8.15","0.003","13.092","0.003","90","","90","","120","","753.1","0.4","297","2","297","2","","","","","","","","5","P 63 m c","P 6c -2c","186","","Tetraethylammonium tetrathiorhenate","","- C8 H20 N Re S4 -","- C8.0016 H20.004 N1.0002 Re S4 -","- C16.0032 H40.008 N2.0004 Re2 S8 -","2","0.166667","EF3002","Bernhardt, Eduard; Herbst-Irmer, Regine","Phase transition and structures of the twinned low-temperature phases of (Et~4~N)[ReS~4~]","Acta Crystallographica Section C","2020","76","3","","","10.1107/S205322961901725X","","","0.71073","MoKα","","0.0333","0.0208","","","0.0429","0.0475","","","","","","1.084","","","","has coordinates,has disorder,has Fobs","247978","2020-10-21","18:00:00",""
"2021973","24.17","0.003","24.17","0.003","12.916","0.002","90","","90","","120","","6534.5","1.5","109.9","0.3","109.9","0.3","","","","","","","","5","P 63","P 6c","173","","Tetraethylammonium tetrathiorhenate","","- C8 H20 N Re S4 -","- C8 H20 N Re S4 -","- C144 H360 N18 Re18 S72 -","18","3","EF3002","Bernhardt, Eduard; Herbst-Irmer, Regine","Phase transition and structures of the twinned low-temperature phases of (Et~4~N)[ReS~4~]","Acta Crystallographica Section C","2020","76","3","","","10.1107/S205322961901725X","","","0.71073","MoKα","","0.0354","0.0283","","","0.0452","0.0481","","","","","","1.048","","","","has coordinates,has Fobs","247978","2020-10-21","18:00:00",""
"2021974","7.9","0.002","12.842","0.003","8.118","0.002","90","","119.04","0.02","90","","720","0.3","149.9","0.3","149.9","0.3","","","","","","","","5","P 1 21 1","P 2yb","4","","Tetraethylammonium tetrathiorhenate","","- C8 H20 N Re S4 -","- C8 H20 N Re S4 -","- C16 H40 N2 Re2 S8 -","2","1","EF3002","Bernhardt, Eduard; Herbst-Irmer, Regine","Phase transition and structures of the twinned low-temperature phases of (Et~4~N)[ReS~4~]","Acta Crystallographica Section C","2020","76","3","","","10.1107/S205322961901725X","","","0.71073","MoKα","","0.0525","0.0519","","","0.136","0.1378","","","","","","1.085","","","","has coordinates,has Fobs","247978","2020-10-21","18:00:00",""
"2021975","14.7387","0.0004","16.6445","0.0003","17.897","0.0004","84.662","0.002","73.498","0.002","68.886","0.002","3926.8","0.17","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","4,10-Dimethoxy-13-(pyridin-3-yl)-6H,12H-6,12-epiminodibenzo[b,f][1,5]dithiocine methanol 0.463-solvate","","- C21.46 H19.85 N2 O2.46 S2 -","- C21.4635 H19.854 N2 O2.4635 S2 -","- C171.708 H158.832 N16 O19.708 S16 -","8","4","EP3003","Mambourg, Kalina; Bodart, Laurie; Tumanov, Nikolay; Lanners, Steve; Wouters, Johan","Synthesis, crystal structure and conformational analysis of an unexpected [1,5]dithiocine product of aminopyridine and thiovanillin","Acta Crystallographica Section C Structural Chemistry","2020","76","3","","","10.1107/S2053229620000996","","","1.54184","CuKα","","0.0398","0.0357","","","0.0977","0.1021","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","247979","2020-10-21","18:00:00",""
"2021976","8.5168","0.0003","6.6031","0.0002","23.3468","0.0007","90","","90.737","0.003","90","","1312.85","0.07","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","7-Methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one","","- C16 H14 O3 -","- C16 H14 O3 -","- C64 H56 O12 -","4","1","KU3259","Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła","Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001503","","","0.71073","MoKα","","0.0508","0.0483","","","0.1105","0.1122","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","247980","2020-10-21","18:00:00",""
"2021977","12.7692","0.0002","8.5258","0.0001","23.182","0.0003","90","","90","","90","","2523.77","0.06","100","0.1","100","0.1","","","","","","","","3","P b c n","-P 2n 2ab","60","","2-(4-Methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","1","KU3259","Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła","Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001503","","","0.71073","MoKα","","0.063","0.0559","","","0.1368","0.1436","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","247980","2020-10-21","18:00:00",""
"2021978","16.7561","0.0003","8.0448","0.0001","21.3319","0.0004","90","","110.138","0.002","90","","2699.74","0.08","100","0.1","100","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2-(4-Methoxyphenyl)-6-methyl-3,4-dihydro-2H-1-benzopyran-4-one","","- C17 H16 O3 -","- C17 H16 O3 -","- C136 H128 O24 -","8","2","KU3259","Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła","Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001503","","","0.71073","MoKα","","0.0507","0.0435","","","0.1026","0.1075","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","247980","2020-10-21","18:00:00",""
"2021979","6.476","0.0002","16.2902","0.0004","11.6755","0.0004","90","","97.953","0.003","90","","1219.86","0.06","100","0.1","100","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(4-Chlorophenyl)-3,4-dihydro-2H-1-benzopyran-4-one","","- C15 H11 Cl O2 -","- C15 H11 Cl O2 -","- C60 H44 Cl4 O8 -","4","1","KU3259","Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła","Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001503","","","0.71073","MoKα","","0.0285","0.0274","","","0.0722","0.0732","","","","","","1.058","","","","has coordinates,has Fobs","247980","2020-10-21","18:00:00",""
"2021980","15.2121","0.0007","8.7614","0.0002","20.726","0.0006","90","","92.458","0.003","90","","2759.81","0.16","100","0.1","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","8-Bromo-6-methyl-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one","","- C16 H13 Br O2 -","- C16 H13 Br O2 -","- C128 H104 Br8 O16 -","8","2","KU3259","Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła","Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001503","","","0.71073","MoKα","","0.0589","0.0427","","","0.0863","0.0951","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","247980","2020-10-21","18:00:00",""
"2021981","25.297","0.002","4.0469","0.0002","12.639","0.0016","90","","90","","90","","1293.9","0.2","100","1","100","0.1","","","","","","","","3","P c a 21","P 2c -2ac","29","","(2E)-1-(2-Hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one","","- C16 H14 O3 -","- C16 H14 O3 -","- C64 H56 O12 -","4","1","KU3259","Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła","Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001503","","","0.71073","MoKα","","0.0287","0.0279","","","0.0769","0.0775","","","","","","1.05","","","","has coordinates,has Fobs","247980","2020-10-21","18:00:00",""
"2021982","3.9413","0.0002","17.3664","0.0008","17.236","0.0009","90","","94.504","0.005","90","","1176.1","0.1","100","0.1","100","0.1","","","","","","","","3","P 1 21 1","P 2yb","4","","(2E)-1-(2-Hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one","","- C15 H12 O3 -","- C15 H12 O3 -","- C60 H48 O12 -","4","2","KU3259","Małecka, Magdalena; Checińska, Lilianna; Kusz, Joachim; Biernacka, Marta; Kupcewicz, Bogumiła","Interactions in flavanone and chalcone derivatives: Hirshfeld surface analysis, energy frameworks and global reactivity descriptors","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001503","","","0.71073","MoKα","","0.0341","0.0299","","","0.0706","0.0726","","","","","","1.043","","","","has coordinates,has Fobs","247980","2020-10-21","18:00:00",""
"2021983","9.7038","0.0003","10.5386","0.0001","15.3898","0.0004","90","","129.196","0.004","90","","1219.7","0.09","130","1","130","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","6-Aminothiocytosine","4,6-Diamino-1,2-dihydropyrimidine-2-thione","","- C4 H6 N4 S -","- C4 H6 N4 S -","- C32 H48 N32 S8 -","8","2","SK3742","Grześkiewicz, Anita M.; Ostrowska, Agata; Kubicki, Maciej","Solvent influence on the crystal packing of 6-aminothiocytosine","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001692","","","1.54184","CuKα","","0.0368","0.0357","","","0.1035","0.1044","","","","","","1.133","","","","has coordinates,has Fobs","248147","2020-10-21","18:00:00",""
"2021984","9.7682","0.0006","13.3671","0.0013","16.5201","0.0014","90","","99.03","0.007","90","","2130.3","0.3","130","1","130","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","6-Aminothiocytosine dimethylformamide monosolvate","4,6-Diamino-1,2-dihydropyrimidine-2-thione dimethylformamide monosolvate","","- C7 H13 N5 O S -","- C7 H13 N5 O S -","- C56 H104 N40 O8 S8 -","8","2","SK3742","Grześkiewicz, Anita M.; Ostrowska, Agata; Kubicki, Maciej","Solvent influence on the crystal packing of 6-aminothiocytosine","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001692","","x-ray","1.54184","CuKα","","0.1073","0.0869","","","0.2117","0.2243","","","","","","1.104","","","","has coordinates,has Fobs","248147","2020-10-21","18:00:00",""
"2021985","8.5495","0.0007","11.055","0.0007","12.5947","0.0007","76.143","0.005","73.11","0.006","81.533","0.006","1102.02","0.14","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Penta-μ-acetato-bis(μ~2~-2-{[2-(6-chloropyridin-2-yl)hydrazinylidene]\ methyl}-6-methoxyphenolato)-μ-formato-tetramanganese(II)","","- C37.17 H38.34 Cl2 Mn4 N6 O16 -","- C37.168 H38.336 Cl2 Mn4 N6 O16 -","- C37.168 H38.336 Cl2 Mn4 N6 O16 -","1","0.5","JX3055","Chen, Yating; Zhang, Shaonan; Xiao, Yu; Zhang, Shuhua","Synthesis, crystal structures and magnetic and electrochemiluminescence properties of three manganese(II) complexes","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001850","","x-ray","0.71073","MoKα","","0.1016","0.0536","","","0.1078","0.1356","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","248148","2020-10-21","18:00:00",""
"2021986","14.6015","0.0004","19.1875","0.0007","8.2747","0.0003","90","","98.376","0.003","90","","2293.56","0.13","289","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Hexa-μ~2~-acetato-bis(μ~2~-2-{[2-(6-bromopyridin-2-yl)hydrazinylidene]\ methyl}-6-methoxyphenolato)tetramanganese(II)","","- C38 H40 Br2 Mn4 N6 O16 -","- C38 H40 Br2 Mn4 N6 O16 -","- C76 H80 Br4 Mn8 N12 O32 -","2","0.5","JX3055","Chen, Yating; Zhang, Shaonan; Xiao, Yu; Zhang, Shuhua","Synthesis, crystal structures and magnetic and electrochemiluminescence properties of three manganese(II) complexes","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001850","","x-ray","0.71073","MoKα","","0.0575","0.0439","","","0.1119","0.1228","","","","","","1.009","","","","has coordinates","248148","2020-10-21","18:00:00",""
"2021987","8.5288","0.0014","31.321","0.003","9.2665","0.0013","90","","110.631","0.017","90","","2316.6","0.6","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","catena-Poly[[μ~2~-acetato-acetatoaqua(μ~2~-2-{[2-(6-chloropyridin-\ 2-yl)hydrazinylidene]methyl}-6-methoxyphenolato)dimanganese(II)]-μ~2~-acetato]","","- C19 H22 Cl Mn2 N3 O9 -","- C19 H22 Cl Mn2 N3 O9 -","- C76 H88 Cl4 Mn8 N12 O36 -","4","1","JX3055","Chen, Yating; Zhang, Shaonan; Xiao, Yu; Zhang, Shuhua","Synthesis, crystal structures and magnetic and electrochemiluminescence properties of three manganese(II) complexes","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001850","","x-ray","0.71073","MoKα","","0.1731","0.0917","","","0.2128","0.2859","","","","","","1.016","","","","has coordinates","248148","2020-10-21","18:00:00",""
"2021988","12.3564","0.0018","6.5165","0.0007","9.9337","0.0011","90","","90","","90","","799.87","0.17","200","","200","","","","","","","","","4","P b a m","-P 2 2ab","55","","Magnesium carbonate hexahysrate","","- C2 H24 Mg2 O18 -","- C2 H24 Mg2 O18 -","- C4 H48 Mg4 O36 -","2","0.25","LG3251","Rincke, Christine; Schmidt, Horst; Voigt, Wolfgang","A new hydrate of magnesium carbonate, MgCO~3~·6H~2~O","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001540","","","0.71073","MoKα","","0.0356","0.0287","","","0.0796","0.0854","","","","","","1.178","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2021989","11.417","0.0006","12.6782","0.0006","13.2102","0.0007","90","","90","","90","","1912.14","0.17","120","2","120","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C15 H29 N O12 -","- C15 H29 N O12 -","- C60 H116 N4 O48 -","4","1","OP3003","Zhang, Wenhui; Meredith, Reagan J.; Oliver, Allen G.; Carmichael, Ian; Serianni, Anthony S.","Glycosidic linkage, N-acetyl side-chain, and other structural properties of methyl 2-acetamido-2-deoxy-β-D-glucopyranosyl-(1\ρightarrow 4)-β-D-mannopyranoside monohydrate and related compounds","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620001515","","","1.54178","CuKα","","0.0453","0.0436","","","0.1147","0.1174","","","","","","1.05","","","","has coordinates,has Fobs","248364","2020-10-21","18:00:00",""
"2021990","9.1944","0.0001","8.3134","0.0001","9.3798","0.0002","90","","98.924","0.001","90","","708.282","0.019","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Potassium manganese pyrophosphate hydrate","Dipotassium trimanganese dipyrophosphate dihydrate","","- H4 K2 Mn3 O16 P4 -","- H4 K2 Mn3 O16 P4 -","- H8 K4 Mn6 O32 P8 -","2","0.5","FN3331","Kiriukhina, Galina V.; Yakubovich, Olga V.; Shvanskaya, Larisa V.; Kochetkova, Ekaterina M.; Dimitrova, Olga V.; Volkov, Anatoliy S.; Simonov, Sergey V.","Novel K/Mn phosphate hydrates, K~2~Mn~3~(H~2~O)~2~[P~2~O~7~]~2~ and KMn(H~2~O)~2~[Al~2~(PO~4~)~3~]: hydrothermal synthesis and crystal chemistry","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620002466","","","0.71073","MoKα","","0.0271","0.0233","","","0.0497","0.0511","","","","","","1.075","","","","has coordinates,has Fobs","248485","2020-10-21","18:00:00",""
"2021991","13.3117","0.0003","10.0949","0.0002","8.7261","0.0002","90","","108.057","0.002","90","","1114.86","0.04","152","5","152","5","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Potassium manganese aluminium phosphate hydrate","Potassium manganese dialuminium triphosphate dihydrate","","- Al2 H4 K Mn O14 P3 -","- Al2 H4 K Mn O14 P3 -","- Al8 H16 K4 Mn4 O56 P12 -","4","0.5","FN3331","Kiriukhina, Galina V.; Yakubovich, Olga V.; Shvanskaya, Larisa V.; Kochetkova, Ekaterina M.; Dimitrova, Olga V.; Volkov, Anatoliy S.; Simonov, Sergey V.","Novel K/Mn phosphate hydrates, K~2~Mn~3~(H~2~O)~2~[P~2~O~7~]~2~ and KMn(H~2~O)~2~[Al~2~(PO~4~)~3~]: hydrothermal synthesis and crystal chemistry","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620002466","","","0.71073","MoKα","","0.0161","0.0156","","","0.047","0.0472","","","","","","1.137","","","","has coordinates,has Fobs","248485","2020-10-21","18:00:00",""
"2021992","8.7163","0.0003","11.1146","0.0004","14.0703","0.0005","105.54","0.002","94.63","0.002","108.581","0.002","1224.06","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C4 H19 Cl3 Co N4 O1.5 -","- C4 H19 Cl3 Co N4 O1.5 -","- C16 H76 Cl12 Co4 N16 O6 -","4","2","DG3005","Bernal, Ivan; Lalancette, Roger A.","Serendipity: Werner's argument that the `two-only forms' (green and violet) of [CoCl~2~(en)~2~]^+^ salts demanded his octahedral model was correct. True?","Acta Crystallographica Section C","2020","76","3","","","10.1107/S2053229620002272","","","1.54178","CuKα","","0.0432","0.0381","","","0.0934","0.0972","","","","","","1.047","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:40",""
"2021994","8.1958","0.0005","8.4184","0.0005","10.5965","0.0006","97.006","0.005","104.543","0.005","91.138","0.005","701.43","0.07","293","2","293","","","","","","","","","4","P -1","-P 1","2","","2-{[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]methyl}-1H-benzimidazol-3-ium chloride","","- C11 H9 Cl3 N6 -","- C11 H9 Cl3 N6 -","- C22 H18 Cl6 N12 -","2","1","SK3746","Patricio-Rangel, Emmanuel Blas; Tlahuextl, Margarita; Tlahuext, Hugo; Tapia-Benavides, Antonio Rafael","Synthesis and crystallographic studies of two new 1,3,5-triazines","Acta Crystallographica Section C","2020","76","4","","","10.1107/S2053229620002508","","","0.71073","MoKα","","0.0504","0.0346","","","0.0769","0.0872","","","","","","1.06","","","","has coordinates,has Fobs","249179","2020-10-21","18:00:00",""
"2021995","12.8675","0.0004","14.1487","0.0005","16.5184","0.0006","75.57","0.003","78.737","0.003","64.33","0.003","2611.81","0.17","293","","293","","","","","","","","","5","P -1","-P 1","2","","Bis(2,2'-{[(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)]bis(methylene)}bis(1H-benzimidazol-3-ium)) tetrachloride heptahydrate","","- C38 H45.75 Cl6.04 N18 O7.93 -","- C38 H45.752 Cl6.038 N18 O7.938 -","- C76 H91.504 Cl12.076 N36 O15.876 -","2","1","SK3746","Patricio-Rangel, Emmanuel Blas; Tlahuextl, Margarita; Tlahuext, Hugo; Tapia-Benavides, Antonio Rafael","Synthesis and crystallographic studies of two new 1,3,5-triazines","Acta Crystallographica Section C","2020","76","4","","","10.1107/S2053229620002508","","","0.71073","MoKα","","0.0888","0.0574","","","0.1506","0.1787","","","","","","1.009","","","","has coordinates,has disorder,has Fobs","249179","2020-10-21","18:00:00",""
"2021996","6.4917","0.0003","17.5357","0.0007","22.2418","0.0008","90","","90","","90","","2531.93","0.18","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","N-fluorenyl-methylen-xycarbonyl-O-tert-butyl-N-methyl-tyrosine; Fmoc-N-Me-Tyr(t-Bu)-OH","2-{[(9H-Fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-{4-[(2-hydroxypropan-2-yl)oxy]phenyl}propanoic acid","","- C29 H31 N O5 -","- C29 H31 N O5 -","- C116 H124 N4 O20 -","4","1","QP3039","Bojarska, Joanna; Remko, Milan; Madura, Izabela D.; Kaczmarek, Krzysztof; Zabrocki, Janusz; Wolf, Wojciech M.","Synthesis, experimental and in silico studies of N-fluorenylmethoxycarbonyl-O-tert-butyl-N-methyltyrosine, coupled with CSD data: a survey of interactions in the crystal structures of Fmoc‒amino acids","Acta Crystallographica Section C","2020","76","4","","","10.1107/S2053229620003009","","","0.71073","MoKα","","0.0338","0.0318","","","0.0886","0.0912","","","","","","0.985","","","","has coordinates,has Fobs","249270","2020-10-21","18:00:00",""
"2021997","7.0301","0.0003","17.1705","0.0008","18.8369","0.0009","90","","90","","90","","2273.81","0.18","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3'-Fluoro-3'-deoxy-5-methyluridine","","- C10 H13 F N2 O5 -","- C10 H13 F N2 O5 -","- C80 H104 F8 N16 O40 -","8","2","WP3002","Aher, Manisha N.; Erande, Namrata D.; Kumar, Vaijayanti A.; Fernandes, Moneesha; Gonnade, Rajesh G.","Influence of fluorine substitution on the molecular conformation of 3'-deoxy-3'-fluoro-5-methyluridine","Acta Crystallographica Section C","2020","76","4","","","10.1107/S2053229620003083","","","0.71073","MoKα","","0.0306","0.0287","","","0.0661","0.0672","","","","","","1.102","","","","has coordinates","249351","2020-10-21","18:00:00",""
"2021998","14.808","0.0002","15.697","0.0002","14.977","0.0002","90","","114.482","0.001","90","","3168.28","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Methyl-1-(2-methoxyphenyl)-6-phenylpyrimidine-2(1H)-selenone","","- C18 H16 N2 O Se -","- C18 H16 N2 O Se -","- C144 H128 N16 O8 Se8 -","8","2","QS3091","Żesławska, Ewa; Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar","Effect of the position of a methoxy substituent on the antimicrobial activity and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone derivatives","Acta Crystallographica Section C","2020","76","4","359","366","10.1107/S2053229620004040","","","0.71073","MoKα","","0.0346","0.0255","","","0.0599","0.064","","","","","","1.022","","","","has coordinates,has Fobs","249908","2020-10-21","18:00:00",""
"2021999","9.467","0.0006","10.307","0.0007","16.615","0.0009","90","","106.887","0.004","90","","1551.32","0.17","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Methyl-1-(3-methoxyphenyl)-6-phenylpyrimidine-2(1H)-selenone","","- C18 H16 N2 O Se -","- C18 H16 N2 O Se -","- C72 H64 N8 O4 Se4 -","4","1","QS3091","Żesławska, Ewa; Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar","Effect of the position of a methoxy substituent on the antimicrobial activity and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone derivatives","Acta Crystallographica Section C","2020","76","4","359","366","10.1107/S2053229620004040","","","0.71073","MoKα","","0.0738","0.0498","","","0.0927","0.0998","","","","15.23","15.23","1.105","","","","has coordinates,has Fobs","249908","2020-10-21","18:00:00",""
"2022000","12.733","0.0003","8.95","0.0002","14.1399","0.0005","90","","101.862","0.002","90","","1576.98","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Methyl-1-(4-methoxyphenyl)-6-phenylpyrimidine-2(1H)-selenone","","- C18 H16 N2 O Se -","- C18 H16 N2 O Se -","- C72 H64 N8 O4 Se4 -","4","1","QS3091","Żesławska, Ewa; Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar","Effect of the position of a methoxy substituent on the antimicrobial activity and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1H)-selenone derivatives","Acta Crystallographica Section C","2020","76","4","359","366","10.1107/S2053229620004040","","","0.71073","MoKα","","0.0445","0.0392","","","0.1016","0.1065","","","","12.971","12.971","1.033","","","","has coordinates","249908","2020-10-21","18:00:00",""
"2022001","17.4164","0.001","26.2567","0.0015","20.0775","0.0012","90","","114.401","0.001","90","","8361.3","0.8","296","2","296.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[[1,4-bis(pyridin-4-yl)benzene](μ~3~-3,3'-{[1,3-phenylenebis(methylene)]bis(oxy)}dibenzoato)zinc(II)] 1,4-bis(pyridin-4-yl)benzene]","","- C54 H40 N4 O6 Zn -","- C54 H40 N4 O6 Zn -","- C432 H320 N32 O48 Zn8 -","8","1","QS3090","Xue, Yun-Shan; Cheng, Wei-Wei; Chen, Zhuo-Lin; Kong, Weili; Zhang, Jun","A novel three-dimensional zinc(II) coordination polymer based on 3,3'-{[1,3-phenylenebis(methylene)]bis(oxy)}dibenzoic acid and 1,4-bis(pyridin-4-yl)benzene: synthesis, crystal structure and photocatalytic properties","Acta Crystallographica Section C","2020","76","4","353","358","10.1107/S2053229620004052","","x-ray","0.71073","MoKα","","0.032","0.0284","","","0.0723","0.0743","","","","","","1.033","","","","has coordinates,has Fobs","249909","2020-10-21","18:00:00",""
"2022003","11.8658","0.0007","5.4786","0.0003","16.7291","0.0009","90","","97.296","0.002","90","","1078.72","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Tinidazole","1-(2-Ethylsulfonylethyl)-2-methyl-5-nitroimidazole","","- C8 H13 N3 O4 S -","- C8 H13 N3 O4 S -","- C32 H52 N12 O16 S4 -","4","1","DG3004","Zheng, Kang; Xie, Changjian; Li, Xiaowei; Wu, Weiwei; Li, Ao; Qian, Shaosong; Pang, Qiuxiang","Crystal structures, thermal stabilities, and dissolution behaviours of tinidazole and the tinidazole‒vanillic acid cocrystal: insights from energy frameworks","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004180","","","0.71073","MoKα","","0.0371","0.0318","","","0.0787","0.0816","","","","","","1.045","","","","has coordinates,has Fobs","250534","2020-10-21","18:00:00",""
"2022004","11.1206","0.0005","12.6519","0.0006","13.6042","0.0006","98.078","0.001","97.793","0.001","99.78","0.001","1842.42","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","Tinidazole‒vanillic acid (1/1)","1-(2-Ethylsulfonylethyl)-2-methyl-5-nitroimidazole; 4-hydroxy-3-methoxybenzoic acid","","- C16 H21 N3 O8 S -","- C16 H21 N3 O8 S -","- C64 H84 N12 O32 S4 -","4","2","DG3004","Zheng, Kang; Xie, Changjian; Li, Xiaowei; Wu, Weiwei; Li, Ao; Qian, Shaosong; Pang, Qiuxiang","Crystal structures, thermal stabilities, and dissolution behaviours of tinidazole and the tinidazole‒vanillic acid cocrystal: insights from energy frameworks","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004180","","","0.71073","MoKα","","0.0495","0.039","","","0.0993","0.1055","","","","","","1.031","","","","has coordinates,has Fobs","250534","2020-10-21","18:00:00",""
"2022005","11.8772","0.0003","17.2089","0.0004","8.4838","0.0002","90","","109.022","0.0006","90","","1639.35","0.07","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2',6'-Difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine","","- C21 H13 F2 N3 O -","- C21 H13 F2 N3 O -","- C84 H52 F8 N12 O4 -","4","1","LF3112","Park, Ki-Min; Yang, Kiyull; Moon, Suk-Hee; Kang, Youngjin","Structures and photophysical properties of two luminescent bipyridine compounds: 2',6'-difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine and 2',6'-dimethoxy-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004301","","","0.71073","MoKα","","0.0507","0.0417","","","0.1052","0.1125","","","","","","1.027","","","","has coordinates,has Fobs","250535","2020-10-21","18:00:00",""
"2022006","21.0396","0.0003","7.941","0.0001","22.5109","0.0003","90","","100.899","0.0007","90","","3693.18","0.09","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2',6'-Dimethoxy-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine","","- C23 H19 N3 O3 -","- C23 H19 N3 O3 -","- C184 H152 N24 O24 -","8","1","LF3112","Park, Ki-Min; Yang, Kiyull; Moon, Suk-Hee; Kang, Youngjin","Structures and photophysical properties of two luminescent bipyridine compounds: 2',6'-difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine and 2',6'-dimethoxy-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004301","","","0.71073","MoKα","","0.0535","0.0431","","","0.1068","0.1143","","","","","","1.034","","","","has coordinates,has Fobs","250535","2020-10-21","18:00:00",""
"2022083","8.8994","0.0005","8.8994","0.0005","11.375","0.0011","90","","90","","90","","900.89","0.11","303","1","303","1","","","","","","","","5","P 43","P 4cw","78","","Poly[2-hydroxy-N-methylethan-1-aminium [μ~3~-cyanido-κ^3^C:C:N-di-μ-cyanido-κ^4^C:N-dicuprate(I)]]","","- C6 H10 Cu2 N4 O -","- C6 H10 Cu2 N4 O -","- C24 H40 Cu8 N16 O4 -","4","1","OP3005","Koenigsmann, Christopher; Rachid, Leena N.; Sheedy, Christina M.; Corfield, Peter W. R.","Synthesis, decomposition studies and crystal structure of a three-dimensional CuCN network structure with protonated N-methylethanolamine as the guest cation","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004477","","","0.7107","MoKα","","0.0281","0.0248","","","0.0476","0.0483","","","","","","1.079","","","","has coordinates,has Fobs","250918","2020-10-21","18:00:00",""
"2022084","17.1976","0.001","16.7629","0.0009","16.3162","0.001","90","","90","","90","","4703.7","0.5","295","","295","","","","","","","","","5","I b c a","-I 2b 2c","73","","Poly[[μ~2~-1,4-bis(2-methyl-1H-imidazol-1-yl)benzene-κ^2^N^3^:N^3'^][μ~2~-5-(hydroxymethyl)isophthalato-κ^2^O^1^:O^3^]cobalt(II)]","","- C23 H20 Co N4 O5 -","- C23 H20 Co N4 O5 -","- C184 H160 Co8 N32 O40 -","8","0.5","ZO3003","Xu, Zhong-Xuan; Ou, Chun-Yan; Zhang, Chun-Xue","3D semiconducting Co‒MOFs based on 5-(hydroxymethyl)isophthalic acid and imidazole derivatives: syntheses and crystal structures","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004970","","x-ray","0.71073","MoKα","","0.0404","0.0316","","","0.0921","0.0964","","","","","","1.057","","","","has coordinates,has disorder,has Fobs","250919","2020-10-21","18:00:00",""
"2022085","8.0331","0.0004","17.6045","0.0011","17.6523","0.0009","90","","98.077","0.004","90","","2471.6","0.2","295","","295","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[tris[μ~2~-1,4-bis(1H-imidazol-1-yl)benzene-κ^2^N^3^:N^3'^]bis[μ~3~-5-(hydroxymethyl)isophthalato-κ^2^O^1^:O^3^:O^5^]dicobalt(II)]","","- C54 H42 Co2 N12 O10 -","- C54 H42 Co2 N12 O10 -","- C108 H84 Co4 N24 O20 -","2","0.5","ZO3003","Xu, Zhong-Xuan; Ou, Chun-Yan; Zhang, Chun-Xue","3D semiconducting Co‒MOFs based on 5-(hydroxymethyl)isophthalic acid and imidazole derivatives: syntheses and crystal structures","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004970","","x-ray","0.71073","MoKα","","0.0628","0.0391","","","0.085","0.0966","","","","","","1.031","","","","has coordinates,has Fobs","250919","2020-10-21","18:00:00",""
"2022086","9.0061","0.0007","10.3811","0.0008","11.683","0.0009","82.848","0.007","84.322","0.007","67.522","0.008","999.87","0.15","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Bis(methanol-κO)bis[5-methyl-N,N'-bis(pyridin-4-yl)benzene-1,3-dicarboxamide-κN]bis(thiocyanato-κN)iron(II)","","- C42 H40 Fe N10 O6 S2 -","- C42 H40 Fe N10 O6 S2 -","- C42 H40 Fe N10 O6 S2 -","1","0.5","LF3116","Hao, Xiaoyun; Dou, Yong; Cao, Tong; Qin, Lan; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng; Zhou, Zhen","Tuning of crystallization method and ligand conformation to give a mononuclear compound or two-dimensional SCO coordination polymer based on a new semi-rigid V-shaped bis-pyridyl bis-amide ligand","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004854","","","0.71073","MoKα","","0.0529","0.0411","","","0.1027","0.1105","","","","","","1.029","","","","has coordinates,has Fobs","250920","2020-10-21","18:00:00",""
"2022087","8.3685","0.0005","17.9701","0.001","14.8291","0.0011","90","","103.411","0.007","90","","2169.2","0.2","130","2","130","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","catena-Poly[[[bis(thiocyanato-κN)iron(II)]-bis[μ-5-methyl-N,N'-bis(pyridin-4-yl)benzene-1,3-dicarboxamide-κ^2^N:N']] methanol disolvate dihydrate]","","- C42 H44 Fe N10 O8 S2 -","- C42 H44 Fe N10 O8 S2 -","- C84 H88 Fe2 N20 O16 S4 -","2","0.5","LF3116","Hao, Xiaoyun; Dou, Yong; Cao, Tong; Qin, Lan; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng; Zhou, Zhen","Tuning of crystallization method and ligand conformation to give a mononuclear compound or two-dimensional SCO coordination polymer based on a new semi-rigid V-shaped bis-pyridyl bis-amide ligand","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004854","","","0.71073","MoKα","","0.078","0.0639","","","0.1582","0.1686","","","","","","1.066","","","","has coordinates,has Fobs","250920","2020-10-21","18:00:00",""
"2022088","13.54","0.0007","14.0473","0.0006","22.0478","0.0012","90","","102.895","0.005","90","","4087.7","0.4","160","2","160","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[[bis{μ~3~-4-[(4-carboxy-3-carboxylatophenyl)dimethylsilyl]benzene-1,2-dicarboxylato-κ^3^O^1^:O^2^:O^3'^}-tris(1,4,8,11-tetraazacyclotetradecane-κ^4^N)trinickel(II)] methanol tetrasolvate]","","- C70 H114 N12 Ni3 O20 Si2 -","- C70 H114 N12 Ni3 O20 Si2 -","- C140 H228 N24 Ni6 O40 Si4 -","2","0.5","QF3038","Gavrish, Sergey P.; Shova, Sergiu; Cazacu, Maria; Lampeka, Yaroslaw D.","A 2D coordination polymer assembled from a nickel(II) tetraazamacrocyclic cation and 4,4'-(dimethylsilanediyl)diphthalate(3‒) linker","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005008","","","0.71073","MoKα","","0.1134","0.0683","","","0.1138","0.1295","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","250977","2020-10-21","18:00:00",""
"2022089","14.6563","0.0008","19.718","0.0009","7.2197","0.0005","90","","90","","94.0997","0.0017","2081.1","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1 (c,2*a+c,b)","-P 2ybc (-1/2*x+z,1/2*x,y)","14","sodium sulfite heptahydrate","Sodium sulfite heptahydrate","","- H14 Na2 O10 S -","- H14 Na2 O10 S -","- H112 Na16 O80 S8 -","8","","EP3004","Weil, Matthias; Mereiter, Kurt","Sodium sulfite heptahydrate and its relation to sodium carbonate heptahydrate","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004404","","","0.71073","MoKα","","0.029","0.0226","","","0.06","0.0627","","","","","","1.057","","","","has coordinates,has Fobs","250978","2020-10-21","18:00:00",""
"2022090","11.8576","0.0008","7.2197","0.0005","12.6965","0.0009","90","","106.794","0.0017","90","","1040.57","0.13","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","sodium sulfite heptahydrate","","","- H14 Na2 O10 S -","- H14 Na2 O10 S -","- H56 Na8 O40 S4 -","4","1","","Weil, Matthias; Mereiter, Kurt","Sodium sulfite heptahydrate and its relation to sodium carbonate heptahydrate","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620004404","","","0.71073","MoKα","","0.029","0.0226","","","0.06","0.0627","","","","","","1.057","","","","has coordinates","250979","2020-10-21","18:00:00",""
"2022091","27.2812","0.0012","6.21","0.0003","20.9742","0.0009","90","","106.931","0.001","90","","3399.4","0.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1,2-Bis(pyrimidin-5-yl)ethyne‒1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)","","- C16 H6 F4 I2 N4 -","- C16 H6 F4 I2 N4 -","- C128 H48 F32 I16 N32 -","8","1","FN3332","Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric","Ditopic halogen bonding with bipyrimidines and activated pyrimidines","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005082","","","0.71073","MoKα","","0.0219","0.02","","","0.0492","0.0502","","","","","","1.083","","","","has coordinates,has Fobs","250980","2020-10-21","18:00:00",""
"2022092","10.4617","0.001","6.4681","0.0006","23.966","0.002","90","","100.069","0.001","90","","1596.7","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5,5'-Bipyrimidine‒1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)","","- C14 H6 F4 I2 N4 -","- C14 H6 F4 I2 N4 -","- C56 H24 F16 I8 N16 -","4","1","FN3332","Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric","Ditopic halogen bonding with bipyrimidines and activated pyrimidines","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005082","","","0.71073","MoKα","","0.0335","0.0293","","","0.0502","0.0512","","","","","","1.18","","","","has coordinates,has Fobs","250980","2020-10-21","18:00:00",""
"2022093","6.9939","0.0005","13.64","0.001","11.2299","0.0008","90","","94.26","0.001","90","","1068.34","0.13","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)","","- C20 H13 F4 I2 N3 -","- C20 H13 F4 I2 N3 -","- C40 H26 F8 I4 N6 -","2","0.5","FN3332","Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric","Ditopic halogen bonding with bipyrimidines and activated pyrimidines","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005082","","","0.71073","MoKα","","0.0187","0.0178","","","0.0428","0.0433","","","","","","1.064","","","","has coordinates,has Fobs","250980","2020-10-21","18:00:00",""
"2022094","9.174","0.0007","14.0178","0.001","17.5605","0.0013","100.065","0.001","95.285","0.001","107.225","0.001","2098.8","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","2-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine–1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/1)","","- C20 H13 F4 I2 N3 -","- C20 H13 F4 I2 N3 -","- C80 H52 F16 I8 N12 -","4","2","FN3332","Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric","Ditopic halogen bonding with bipyrimidines and activated pyrimidines","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005082","","","0.71073","MoKα","","0.0245","0.0211","","","0.0483","0.0501","","","","","","1.038","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:44",""
"2022095","9.3688","0.0006","11.4346","0.0007","12.0797","0.0007","62.075","0.001","82.31","0.001","68.234","0.001","1060.63","0.11","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,4-tetrafluoro-5,6-diiodobenzene (1/1)","","- C20 H13 F4 I2 N3 -","- C20 H13 F4 I2 N3 -","- C40 H26 F8 I4 N6 -","2","1","FN3332","Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric","Ditopic halogen bonding with bipyrimidines and activated pyrimidines","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005082","","","0.71073","MoKα","","0.0217","0.0197","","","0.0452","0.0462","","","","","","1.102","","","","has coordinates,has Fobs","250980","2020-10-21","18:00:00",""
"2022096","7.2512","0.0006","20.6215","0.0017","17.1906","0.0014","90","","101.166","0.001","90","","2521.9","0.4","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,3,4-tetrafluoro-5,6-diiodobenzene‒benzene (1/1/1)","","- C26 H19 F4 I2 N3 -","- C26 H19 F4 I2 N3 -","- C104 H76 F16 I8 N12 -","4","1","FN3332","Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric","Ditopic halogen bonding with bipyrimidines and activated pyrimidines","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005082","","","0.71073","MoKα","","0.0413","0.0316","","","0.0737","0.0777","","","","","","1.045","","","","has coordinates,has Fobs","250980","2020-10-21","18:00:00",""
"2022097","9.0191","0.0018","26.805","0.005","9.5664","0.0019","90","","112.052","0.003","90","","2143.6","0.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine‒1,2,4,5-tetrafluoro-3,6-diiodobenzene (1/1)","","- C20 H13 F4 I2 N3 -","- C20 H13 F4 I2 N3 -","- C80 H52 F16 I8 N12 -","4","1","FN3332","Nwachukwu, Chideraa I.; Patton, Leanna J.; Bowling, Nathan P.; Bosch, Eric","Ditopic halogen bonding with bipyrimidines and activated pyrimidines","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005082","","","0.71073","MoKα","","0.0612","0.0557","","","0.1446","0.1472","","","","","","1.132","","","","has coordinates,has Fobs","250980","2020-10-21","18:00:00",""
"2022098","6.091","0.0013","17.016","0.004","10.707","0.002","90","","90.581","0.005","90","","1109.7","0.4","120.15","","120.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","8a-Phenyl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-one","","- C13 H16 N2 O -","- C13 H16 N2 O -","- C52 H64 N8 O4 -","4","1","OV3138","Grinev, Vyacheslav S.; Linkova, Elena I.; Krainov, Mikhail N.; Dmitriev, Maksim V.; Yegorova, Alevtina Yu.","Crystal structures, packing features, Hirshfeld surface analyses and DFT calculations of hydrogen-bond energy of two homologous 8a-aryl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-ones","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005409","","x-ray","0.71073","MoKα","","0.0959","0.0698","","","0.1929","0.2076","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","251175","2020-10-21","18:00:00",""
"2022099","10.143","0.002","11.703","0.003","10.776","0.003","90","","107.84","0.03","90","","1217.6","0.6","295","2","295.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","8a-(4-Methylphenyl)-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-one","","- C14 H18 N2 O -","- C14 H18 N2 O -","- C56 H72 N8 O4 -","4","1","OV3138","Grinev, Vyacheslav S.; Linkova, Elena I.; Krainov, Mikhail N.; Dmitriev, Maksim V.; Yegorova, Alevtina Yu.","Crystal structures, packing features, Hirshfeld surface analyses and DFT calculations of hydrogen-bond energy of two homologous 8a-aryl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrimidin-6(1H)-ones","Acta Crystallographica Section C","2020","76","5","","","10.1107/S2053229620005409","","x-ray","0.71073","MoKα","","0.0657","0.0498","","","0.1213","0.135","","","","","","1.035","","","","has coordinates,has Fobs","251175","2020-10-21","18:00:00",""
"2022100","9.251","0.002","9.516","0.002","13.217","0.004","90","","90.06","0.02","90","","1163.5","0.5","200","","200","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","potassium carnallite","Potassium chloride magnesium dichloride hexahydrate","","- Cl3 H12 K Mg O6 -","- Cl3 H12 K Mg O6 -","- Cl12 H48 K4 Mg4 O24 -","4","0.5","UK3195","Pannach, Melanie; Paschke, Iris; Schmidt, Horst; Freyer, Daniela; Voigt, Wolfgang","Crystallization of metastable monoclinic carnallite, KCl·MgCl~2~·6H~2~O: missing structural link in the carnallite family","Acta Crystallographica Section C","2020","76","5","507","512","10.1107/S2053229620005197","","","0.71073","MoKα","","0.045","0.0347","","","0.0882","0.0961","","","","","","1.206","","","","has coordinates,has Fobs","251302","2020-10-21","18:00:00",""
"2022101","8.647","0.003","8.819","0.003","10.125","0.002","70.58","0.02","79.61","0.03","75.26","0.03","700.3","0.4","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","catena-Poly[[diaquacopper(II)]-bis[μ-2-(pyridin-4-yl)quinoline-4-carboxylato]-κ^2^N^2^,O;κ^2^O,N]","","- C30 H26 Cu N4 O8 -","- C30 H26 Cu N4 O8 -","- C30 H26 Cu N4 O8 -","1","0.5","EF3006","Twaróg, Kamil; Hołyńska, Małgorzata; Kochel, Andrzej","A new photoluminescent coordination polymer constructed with an N-donor ligand having extended coordination capabilities derived from quinoline and pyridine","Acta Crystallographica Section C","2020","76","5","500","506","10.1107/S2053229620004593","","","0.71073","MoKα","","0.0793","0.0533","","","0.0984","0.1078","","","","","","0.997","","","","has coordinates,has Fobs","251303","2020-10-21","18:00:00",""
"2022102","8.402","0.003","13.243","0.003","24.421","0.003","90","","95.08","0.03","90","","2706.6","1.2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-(4-Carboxyquinolin-2-yl)pyridinium chloride monohydrate","","- C15 H13 Cl N2 O3 -","- C15 H13 Cl N2 O3 -","- C120 H104 Cl8 N16 O24 -","8","2","EF3006","Twaróg, Kamil; Hołyńska, Małgorzata; Kochel, Andrzej","A new photoluminescent coordination polymer constructed with an N-donor ligand having extended coordination capabilities derived from quinoline and pyridine","Acta Crystallographica Section C","2020","76","5","500","506","10.1107/S2053229620004593","","","0.71073","MoKα","","0.1157","0.0569","","","0.1034","0.1109","","","","","","1.066","","","","has coordinates,has Fobs","251303","2020-10-21","18:00:00",""
"2022103","9.1086","0.0002","6.3149","0.0002","11.0428","0.0003","90","","95.585","0.001","90","","632.17","0.03","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","7-Iodo-5-aza-7-deazaguanosine","","- C10 H12 I N5 O5 -","- C10 H12 I N5 O5 -","- C20 H24 I2 N10 O10 -","2","1","YF3200","Kondhare, Dasharath; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank","7-Iodo-5-aza-7-deazaguanine ribonucleoside: crystal structure, physical properties, base-pair stability and functionalization","Acta Crystallographica Section C","2020","76","5","513","523","10.1107/S2053229620004684","","","1.54178","CuKα","","0.037","0.0361","","","0.0964","0.097","","","","","","1.07","","","","has coordinates,has Fobs","251304","2020-10-21","18:00:00",""
"2022104","12.8308","0.0006","21.3307","0.0012","4.6463","0.0002","90","","90","","90","","1271.65","0.11","180","2","180","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","2,3,5,6-Tetrafluoro-1,4-diiodobenzene dimethyl sulfoxide","","- C8 H6 F4 I2 O S -","- C8 H6 F4 I2 O S -","- C32 H24 F16 I8 O4 S4 -","4","0.5","SK3750","Bond, Andrew D.; Truscott, Chris L.","Polymorphism and phase transformation in the dimethyl sulfoxide solvate of 2,3,5,6-tetrafluoro-1,4-diiodobenzene","Acta Crystallographica Section C","2020","76","5","524","529","10.1107/S2053229620005690","","","0.71073","MoKα","","0.0637","0.0333","","","0.0747","0.0862","","","","","","1.013","","","","has coordinates,has disorder,has Fobs","251353","2020-10-21","18:00:00",""
"2022105","10.6731","0.0002","18.0023","0.0005","6.547","0.0002","90","","90","","90","","1257.94","0.06","120","2","120","2","","","","","","","","6","","P 2ac 2ab (x,y,z+1/4)","19","","2,3,5,6-Tetrafluoro-1,4-diiodobenzene dimethyl sulfoxide","","- C8 H6 F4 I2 O S -","- C8 H6 F4 I2 O S -","- C32 H24 F16 I8 O4 S4 -","4","","SK3750","Bond, Andrew D.; Truscott, Chris L.","Polymorphism and phase transformation in the dimethyl sulfoxide solvate of 2,3,5,6-tetrafluoro-1,4-diiodobenzene","Acta Crystallographica Section C","2020","76","5","524","529","10.1107/S2053229620005690","","","0.71073","MoKα","","0.0722","0.0428","","","0.0698","0.0775","","","","","","0.99","","","","has coordinates,has Fobs","251353","2020-10-21","18:00:00",""
"2022106","11.6799","0.0004","18.2664","0.0008","6.0984","0.0002","90","","90","","90","","1301.09","0.08","220","2","220","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","2,3,5,6-Tetrafluoro-1,4-diiodobenzene dimethyl sulfoxide","","- C8 H6 F4 I2 O S -","- C7.9982 H5.9952 F4 I2 O0.999 S0.9992 -","- C31.9928 H23.9808 F16 I8 O3.996 S3.9968 -","4","0.5","SK3750","Bond, Andrew D.; Truscott, Chris L.","Polymorphism and phase transformation in the dimethyl sulfoxide solvate of 2,3,5,6-tetrafluoro-1,4-diiodobenzene","Acta Crystallographica Section C","2020","76","5","524","529","10.1107/S2053229620005690","","","0.71073","MoKα","","0.0734","0.0382","","","0.0708","0.0824","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","251353","2020-10-21","18:00:00",""
"2022107","10.1953","0.0004","14.2866","0.0005","14.9027","0.0005","90","","103.845","0.003","90","","2107.6","0.13","295","2","295","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2-[(2E)-2-(1H-Imidazol-4-ylmethylidene)-1-methylhydrazinyl]pyridine","","- C10 H11 N5 -","- C10 H11 N5 -","- C80 H88 N40 -","8","2","EF3005","Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej","Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands","Acta Crystallographica Section C","2020","76","4","367","374","10.1107/S2053229620004131","","","0.7107","MoKα","","0.0527","0.0396","","","0.0954","0.104","","","","","","1.051","","","","has coordinates,has Fobs","251786","2020-10-21","18:00:00",""
"2022108","8.2711","0.0007","14.0773","0.0012","22.2655","0.0016","90","","99.373","0.008","90","","2557.9","0.4","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-[(2E)-2-(1H-Imidazol-2-ylmethylidene)-1-methylhydrazinyl]-1H-benzimidazole monohydrate","","- C12 H14 N6 O -","- C12 H14 N6 O -","- C96 H112 N48 O8 -","8","2","EF3005","Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej","Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands","Acta Crystallographica Section C","2020","76","4","367","374","10.1107/S2053229620004131","","x-ray","0.71073","MoKα","","0.1007","0.0486","","","0.087","0.1018","","","","","","0.946","","","","has coordinates,has Fobs","251786","2020-10-21","18:00:00",""
"2022109","9.1836","0.0003","16.5814","0.0004","20.8041","0.0006","106.76","0.002","97.854","0.002","103.408","0.002","2879.43","0.15","130","1","130","1","","","","","","","","4","P -1","-P 1","2","","2-{(2E)-1-Methyl-2-[(1-methyl-1H-imidazol-2-yl)methylidene]hydrazinyl}-1H-benzimidazole hydrate","","- C13 H16.5 N6 O1.25 -","- C13 H16.5 N6 O1.25 -","- C104 H132 N48 O10 -","8","4","EF3005","Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej","Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands","Acta Crystallographica Section C","2020","76","4","367","374","10.1107/S2053229620004131","","x-ray","1.54184","CuKα","","0.055","0.0467","","","0.1295","0.1399","","","","","","1.025","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:44",""
"2022110","8.9818","0.0005","9.5704","0.0005","21.1278","0.0012","90","","95.383","0.005","90","","1808.12","0.17","295","2","295","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","5-{(1E)-[2-(1H-1,3-Benzodiazol-2-yl)-2-methylhydrazinylidene]methyl}-1H-imidazol-3-ium trifluoromethanesulfonate monohydrate","","- C13 H15 F3 N6 O4 S -","- C13 H15 F3 N6 O4 S -","- C52 H60 F12 N24 O16 S4 -","4","1","EF3005","Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej","Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands","Acta Crystallographica Section C","2020","76","4","367","374","10.1107/S2053229620004131","","x-ray","0.71073","MoKα","","0.0761","0.0599","","","0.1554","0.1678","","","","","","1.034","","","","has coordinates,has Fobs","251786","2020-10-21","18:00:00",""
"2022111","12.2524","0.0005","14.0242","0.0005","11.4488","0.0005","90","","102.259","0.004","90","","1922.39","0.14","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-{(2E)-1-Methyl-2-[(1H-imidazol-3-ium-2-yl)methylidene]hydrazinyl}pyridinium bis(trifluoromethanesulfonate)","","- C12 H13 F6 N5 O6 S2 -","- C12 H13 F6 N5 O6 S2 -","- C48 H52 F24 N20 O24 S8 -","4","1","EF3005","Bocian, Aleksandra; Gorczyński, Adam; Marcinkowski, Dawid; Dutkiewicz, Grzegorz; Patroniak, Violetta; Kubicki, Maciej","Bases, solvates and salts: new benzimidazole- and pyridine-scaffolded ligands","Acta Crystallographica Section C","2020","76","4","367","374","10.1107/S2053229620004131","","x-ray","0.71073","MoKα","","0.0692","0.0489","","","0.1227","0.1319","","","","","","1.049","","","","has coordinates,has Fobs","251786","2020-10-21","18:00:00",""
"2022112","4.1177","0.0013","13.502","0.004","14.151","0.004","78.864","0.012","83.719","0.012","87.935","0.012","767.2","0.4","290","2","290","2","","","","","","","","5","P -1","-P 1","2","(E)-1,2-Bis(pyridin-4-yl)ethene‒1,2-diiodoperchlorobenzene","1,2-Diiodo-3,4,5,6-chlorobenzene‒trans-1,2-bis(pyridin-4-yl)thylene (2/1)","","- C12 H5 Cl4 I2 N -","- C12 H5 Cl4 I2 N -","- C24 H10 Cl8 I4 N2 -","2","1","OV3139","Bosch, Eric; Battle, Jessica D.; Groeneman, Ryan H.","Crystal structure and photoreactivity of a halogen-bonded cocrystal based upon 1,2-diiodoperchlorobenzene and 1,2-bis(pyridin-4-yl)ethylene","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006233","","","0.71073","MoKα","","0.0393","0.0288","","","0.0586","0.0654","","","","","","1.111","","","","has coordinates,has disorder,has Fobs","252048","2020-10-21","18:00:00",""
"2022113","9.1612","0.0004","10.8591","0.0006","11.7273","0.0007","94.303","0.004","101.914","0.004","106.254","0.004","1084.89","0.11","160","2","160","2","","","","","","","","6","P -1","-P 1","2","","Bis(2-amino-3-ammoniopyridinium) hexachloridobismuth(III) chloride monohydrate","","- C10 H20 Bi Cl7 N6 O -","- C10 H20 Bi Cl7 N6 O -","- C20 H40 Bi2 Cl14 N12 O2 -","2","1","FP3085","Senior, Levi; Linden, Anthony","Halobismuth(III) salts with substituted aminopyridinium cations","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006130","","x-ray","0.71073","MoKα","","0.0416","0.0364","","","0.0707","0.0748","","","","","","1.031","","","","has coordinates,has Fobs","252049","2020-10-21","18:00:00",""
"2022114","8.8144","0.0003","8.9982","0.0003","12.344","0.0004","76.784","0.003","87.111","0.003","88.514","0.003","951.8","0.06","160","2","160","2","","","","","","","","5","P -1","-P 1","2","","Tetrakis(2-amino-3-methylpyridinium) di-μ-chlorido-bis[tetrachloridobismuth(III)]","","- C24 H36 Bi2 Cl10 N8 -","- C24 H36 Bi2 Cl10 N8 -","- C24 H36 Bi2 Cl10 N8 -","1","0.5","FP3085","Senior, Levi; Linden, Anthony","Halobismuth(III) salts with substituted aminopyridinium cations","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006130","","x-ray","0.71073","MoKα","","0.0277","0.0241","","","0.0469","0.0486","","","","","","1.024","","","","has coordinates,has Fobs","252049","2020-10-21","18:00:00",""
"2022115","9.2145","0.0003","9.0678","0.0002","12.6314","0.0004","75.476","0.003","86.926","0.003","89.221","0.002","1020.22","0.05","160","2","160","2","","","","","","","","5","P -1","-P 1","2","","Tetrakis(2-amino-3-methylpyridinium) di-μ-bromido-bis[tetrabromidobismuth(III)]","","- C24 H36 Bi2 Br10 N8 -","- C24 H36 Bi2 Br10 N8 -","- C24 H36 Bi2 Br10 N8 -","1","0.5","FP3085","Senior, Levi; Linden, Anthony","Halobismuth(III) salts with substituted aminopyridinium cations","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006130","","x-ray","0.71073","MoKα","","0.0347","0.0282","","","0.0558","0.0592","","","","","","1.059","","","","has coordinates,has Fobs","252049","2020-10-21","18:00:00",""
"2022116","18.0583","0.0002","12.0745","0.00012","13.438","0.00015","90","","104.08","0.0011","90","","2842.05","0.05","160","2","160","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis(4-amino-3-ammoniopyridinium) di-μ-chlorido-bis[tetrachloridobismuth(III)] dihydrate","","- C10 H22 Bi2 Cl10 N6 O2 -","- C10 H22 Bi2 Cl10 N6 O2 -","- C40 H88 Bi8 Cl40 N24 O8 -","4","0.5","FP3085","Senior, Levi; Linden, Anthony","Halobismuth(III) salts with substituted aminopyridinium cations","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006130","","x-ray","0.71073","MoKα","","0.0181","0.0155","","","0.0289","0.0296","","","","","","1.077","","","","has coordinates,has disorder,has Fobs","252049","2020-10-21","18:00:00",""
"2022117","12.02106","0.00015","7.8088","0.00009","15.3298","0.0002","90","","90.053","0.0011","90","","1439.01","0.03","160","2","160","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","catena-Poly[2,6-diaminopyridinium [[cis-diiodidobismuth(III)]-di-μ-iodido]]","","- C5 H8 Bi I4 N3 -","- C5 H8 Bi I4 N3 -","- C20 H32 Bi4 I16 N12 -","4","1","FP3085","Senior, Levi; Linden, Anthony","Halobismuth(III) salts with substituted aminopyridinium cations","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006130","","x-ray","0.71073","MoKα","","0.0241","0.0203","","","0.0381","0.0397","","","","","","1.054","","","","has coordinates,has Fobs","252049","2020-10-21","18:00:00",""
"2022118","11.6622","0.00015","14.08143","0.00019","7.35193","0.00009","90","","94.7149","0.0013","90","","1203.25","0.03","160","2","160","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","catena-Poly[2,6-diaminopyridinium [[cis-dibromidobismuth(III)]-di-μ-bromido]]","","- C5 H7 Bi Br4 N2 -","- C5 H7 Bi Br4 N2 -","- C20 H28 Bi4 Br16 N8 -","4","1","FP3085","Senior, Levi; Linden, Anthony","Halobismuth(III) salts with substituted aminopyridinium cations","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006130","","x-ray","0.71073","MoKα","","0.029","0.0231","","","0.0473","0.0496","","","","","","1.049","","","","has coordinates,has Fobs","252049","2020-10-21","18:00:00",""
"2022119","12.3143","0.0014","16.3192","0.0019","23.367","0.003","90","","103.545","0.003","90","","4565.2","0.9","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[(μ~4~-biphenyl-2,2',5,5'-tetracarboxylato)bis{[1,3-phenylenebis(methylene)]bis(1H-imidazole)}dizinc(II)] dimethylformamide monosolvate dihydrate]","","- C47 H45 N9 O11 Zn2 -","- C44 H34 N8 O8 Zn2 -","- C176 H136 N32 O32 Zn8 -","4","0.5","EF3007","Su, Feng; Yu, Jinyang; Zhou, Chengyong; Li, Shaodong; Ma, Pengyi; Zhang, Xuhui; Wang, Zhijun","Two Zn^II^-based MOFs constructed with biphenyl-2,2',5,5'-tetracarboxylic acid and flexible N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section C","2020","76","6","","","10.1107/S205322962000604X","","","0.71073","MoKα","","0.1167","0.0543","","","0.0979","0.1167","","","","","","1.005","","","","has coordinates,has Fobs","252050","2020-10-21","18:00:00",""
"2022120","12.436","0.0007","24.0412","0.0013","28.4613","0.0015","90","","90","","90","","8509.3","0.8","296","2","296","2","","","","","","","","5","F d d 2","F 2 -2d","43","","Poly[[(μ~4~-biphenyl-2,2',5,5'-tetracarboxylato)bis{[1,4-πhenylenebis(methylene)]bis(1H-imidazole)}dizinc(II)] monohydrate]","","- C44 H36 N8 O9 Zn2 -","- C44 H36 N8 O9 Zn2 -","- C352 H288 N64 O72 Zn16 -","8","0.5","EF3007","Su, Feng; Yu, Jinyang; Zhou, Chengyong; Li, Shaodong; Ma, Pengyi; Zhang, Xuhui; Wang, Zhijun","Two Zn^II^-based MOFs constructed with biphenyl-2,2',5,5'-tetracarboxylic acid and flexible N-donor ligands: syntheses, structures and properties","Acta Crystallographica Section C","2020","76","6","","","10.1107/S205322962000604X","","","0.71073","MoKα","","0.0717","0.0508","","","0.1201","0.1325","","","","","","1.006","","","","has coordinates,has Fobs","252050","2020-10-21","18:00:00",""
"2022121","18.464","0.0007","13.7652","0.0006","9.3158","0.0003","90","","98.847","0.004","90","","2339.54","0.16","110","1","110","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1-(o-Tolyl)biguanidium chloride","2-[Amino(iminiumyl)methyl]-1-(2-methylphenyl)guanidine chloride","","- C9 H14 Cl N5 -","- C9 H14 Cl N5 -","- C72 H112 Cl8 N40 -","8","1","KU3263","Kaabi, Kamel; Klai, Kacem; Wenger, Emmanuel; Jelsch, Christian; Lefebvre, Frédéric; Nasr, Cherif Ben","Synthesis, structural elucidation, characterization and theoretical DFT study of 1-(o-tolyl)biguanidium chloride","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006336","","","0.71073","MoKα","","0.0567","0.0567","","","0.0612","0.0654","","","","","","0.974","","","","has coordinates,has Fobs","252170","2020-10-21","18:00:00",""
"2022122","12.98","0.003","16.037","0.003","7.8571","0.0016","90","","92.406","0.003","90","","1634.1","0.6","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","{Diiodo[(phenyltellanyl)selanyl]-λ^4^-tellanyl}benzene","","- C12 H10 I2 Se Te2 -","- C12 H10 I2 Se Te2 -","- C48 H40 I8 Se4 Te8 -","4","1","YF3201","Torubaev, Yury V.","Chimeric supramolecular synthons in Ph~2~Te~2~(I~2~)Se","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006166","","","0.71073","MoKα","","0.093","0.0452","","","0.0684","0.0809","","","","","","0.979","","","","has coordinates,has Fobs","252171","2020-10-21","18:00:00",""
"2022123","11.7867","0.0011","4.4744","0.0004","15.0453","0.0014","90","","112.464","0.007","90","","733.26","0.12","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(Chloromethyl)-3-nitrobenzene","","- C7 H6 Cl N O2 -","- C7 H6 Cl N O2 -","- C28 H24 Cl4 N4 O8 -","4","1","SK3749","Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard","Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006221","","x-ray","0.71073","MoKα","","0.0375","0.0295","","","0.0833","0.0852","","","","","","1.062","","","","has coordinates,has Fobs","252239","2020-10-21","18:00:00",""
"2022124","11.785","0.004","4.469","0.0009","15.004","0.004","90","","112.537","0.006","90","","729.9","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","1","1-(Chloromethyl)-3-nitrobenzene","","- C7 H6 Cl N O2 -","- C7 H6 Cl N O2 -","- C28 H24 Cl4 N4 O8 -","4","1","SK3749","Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard","Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006221","","","0.61992","synchrotron","","0.0453","0.0431","","","0.1202","0.122","","","","","","1.072","","","","has coordinates,has Fobs","252239","2020-10-21","18:00:00",""
"2022125","12.1412","0.0005","4.4763","0.0002","15.0876","0.0006","90","","112.626","0.003","90","","756.87","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(Bromomethyl)-3-nitrobenzene","","- C7 H6 Br N O2 -","- C7 H6 Br N O2 -","- C28 H24 Br4 N4 O8 -","4","1","SK3749","Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard","Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006221","","x-ray","0.71073","MoKα","","0.0673","0.0368","","","0.0719","0.0749","","","","","","1.086","","","","has coordinates,has Fobs","252239","2020-10-21","18:00:00",""
"2022126","12.152","0.009","4.47","0.003","15.07","0.011","90","","112.56","0.02","90","","756","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(Bromomethyl)-3-nitrobenzene","","- C7 H6 Br N O2 -","- C7 H6 Br N O2 -","- C28 H24 Br4 N4 O8 -","4","1","SK3749","Mroz, Damian; Wang, Ruimin; Englert, Ulli; Dronskowski, Richard","Can we trust the experiment? Anisotropic displacement parameters in 1-(halomethyl)-3-nitrobenzene (halogen = Cl or Br)","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006221","","","0.61992","synchrotron","","0.0346","0.0326","","","0.088","0.0895","","","","","","1.104","","","","has coordinates,has Fobs","252239","2020-10-21","18:00:00",""
"2022127","9.738","0.0009","9.9295","0.0011","10.803","0.001","75.924","0.009","79.438","0.008","86.77","0.008","995.97","0.18","293","2","293","2","","","","","","","","4","P 1","P 1","1","","4,4',4''-(4,4,8,8,12,12-Hexamethyl-8,12-dihydro-4H-benzo[9,1]\ quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoic acid methanol 1.25-solvate","","- C49.25 H44 N O7.25 -","- C49.25 H44 N O7.25 -","- C49.25 H44 N O7.25 -","1","1","OV3137","Zhao, Yong-Jin; Ma, Jian-Ping; Fan, Jianzhong; Geng, Yan; Dong, Yu-Bin","Syntheses and structures of two novel fluorescent metal‒organic frameworks generated from a tridentate donor‒acceptor motif ligand","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006488","","x-ray","0.71073","MoKα","","0.0545","0.045","","","0.1067","0.1165","","","","","","1.046","","","","has coordinates,has Fobs","252311","2020-10-21","18:00:00",""
"2022128","10.557","0.0004","11.7711","0.0005","20.7242","0.0009","89.106","0.003","87.402","0.003","66.982","0.004","2367.86","0.18","150","0.1","150","0.1","","","","","","","","5","P -1","-P 1","2","","catena-Poly[[triaquacadmium(II)]-μ-10-(4-carboxyphenyl)-4,4'-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6-diyl)dibenzoato]","","- C48 H43 Cd N O9 -","- C48 H43 Cd N O9 -","- C96 H86 Cd2 N2 O18 -","2","1","OV3137","Zhao, Yong-Jin; Ma, Jian-Ping; Fan, Jianzhong; Geng, Yan; Dong, Yu-Bin","Syntheses and structures of two novel fluorescent metal‒organic frameworks generated from a tridentate donor‒acceptor motif ligand","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006488","","x-ray","1.54184","CuKα","","0.0432","0.0421","","","0.1024","0.1031","","","","","","1.053","","","","has coordinates,has disorder","252311","2020-10-21","18:00:00",""
"2022129","6.16863","0.00014","34.8853","0.0008","22.0643","0.0004","90","","91.825","0.002","90","","4745.71","0.18","150","0.1","150","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[μ~3~-4,4',4''-(4,4,8,8,12,12-hexamethyl-8,12-dihydro-4H-benzo[9,1]quinolizino[3,4,5,6,7-defg]acridine-2,6,10-triyl)tribenzoato](μ~3~-hydroxido)dizinc(II)]","","- C48 H37 N O7 Zn2 -","- C48 H37 N O7 Zn2 -","- C192 H148 N4 O28 Zn8 -","4","1","OV3137","Zhao, Yong-Jin; Ma, Jian-Ping; Fan, Jianzhong; Geng, Yan; Dong, Yu-Bin","Syntheses and structures of two novel fluorescent metal‒organic frameworks generated from a tridentate donor‒acceptor motif ligand","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006488","","x-ray","1.54184","CuKα","","0.0694","0.0611","","","0.1748","0.1848","","","","","","1.076","","","","has coordinates","252311","2020-10-21","18:00:00",""
"2022130","12.7917","0.0014","12.7917","0.0014","5.8996","0.0006","90","","90","","120","","836.01","0.15","200","2","200","2","","","","","","","","4","P 3","P 3","143","3,5,7-Trinitro-1-azaadamantane","2,5,7-Trinitro-1-azatricyclo[3.3.1.13.7]decane","","- C9 H12 N4 O6 -","- C9 H12 N4 O6 -","- C27 H36 N12 O18 -","3","1","VP3006","Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Krautscheid, Harald","Bulk polarity of 3,5,7-trinitro-1-azaadamantane mediated by asymmetric NO~2~(lone pair)···NO~2~(π-hole) supramolecular bonding","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620006762","","","0.71073","MoKα","","0.0426","0.0321","","","0.0602","0.0632","","","","","","0.92","","","","has coordinates,has Fobs","252312","2020-10-21","18:00:00",""
"2022131","11.857","0.003","12.936","0.003","13.877","0.003","90","","90","","90","","2128.5","0.9","200","","200","","","","","","","","","5","P m m a","-P 2a 2a","51","","Poly[(μ-4,4'-bipyridyl)[μ~8~-4,4',4'',4'''-(ethene-1,1,2,2-tetrayl)tetrabenzoato]cobalt(II)]","","- C40 H24 Co2 N2 O8 -","- C40 H24 Co2 N2 O8 -","- C80 H48 Co4 N4 O16 -","2","0.25","YP3203","Dou, Yong; Yang, Lu; Qin, Lan; Dong, Yunhui; Zhou, Zhen; Zhang, Daopeng; Wang, Suna","Self-assembly of a cobalt(II)-based metal‒organic framework as an effective water-splitting heterogeneous catalyst for light-driven hydrogen production","Acta Crystallographica Section C","2020","76","6","","","10.1107/S2053229620007044","","","0.71073","MoKα","","0.0828","0.0572","","","0.1543","0.1774","","","","","","1.01","","","","has coordinates,has disorder,has Fobs","252456","2020-10-21","18:00:00",""
"2022133","7.9253","0.0016","5.9962","0.0014","8.433","0.002","90","","113.551","0.018","90","","367.37","0.15","120","","120","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","4,6-Dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium bifluoride","","- C6 H10 F2 N2 O -","- C6 H10 F2 N2 O -","- C12 H20 F4 N4 O2 -","2","0.5","WP3004","Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław","Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides","Acta Crystallographica Section C","2020","76","5","468","475","10.1107/S2053229620005525","","x-ray","0.71073","MoKα","","0.0371","0.0352","","","0.0949","0.0964","","","","","","1.053","","","","has coordinates,has Fobs","252947","2020-10-21","18:00:00",""
"2022134","14.4984","0.0018","6.722","0.002","8.113","0.007","90","","90","","90","","790.7","0.7","120","","120","","","","","","","","","5","P n m a","-P 2ac 2n","62","4,6-Dimethyl-2-pyrimidonium bromide","4,6-Dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium bromide","","- C6 H9 Br N2 O -","- C6 H9 Br N2 O -","- C24 H36 Br4 N8 O4 -","4","0.5","WP3004","Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław","Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides","Acta Crystallographica Section C","2020","76","5","468","475","10.1107/S2053229620005525","","x-ray","0.71073","MoKα","","0.035","0.0312","","","0.0919","0.0963","","","","","","1.088","","","","has coordinates,has Fobs","252947","2020-10-21","18:00:00",""
"2022135","7.1803","0.001","7.2139","0.0018","8.6574","0.0012","90","","100.603","0.011","90","","440.78","0.14","120","","120","","","","","","","","","5","P 1 2/n 1","-P 2yac","13","4,6-Dimethyl-2-pyrimidonium iodide","4,6-Dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium iodide","","- C6 H9 I N2 O -","- C6 H9 I N2 O -","- C12 H18 I2 N4 O2 -","2","0.5","WP3004","Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław","Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides","Acta Crystallographica Section C","2020","76","5","468","475","10.1107/S2053229620005525","","x-ray","0.71073","MoKα","","0.0597","0.0589","","","0.1642","0.1646","","","","","","1.094","","","","has coordinates,has Fobs","252947","2020-10-21","18:00:00",""
"2022136","8.772","0.001","11.5579","0.001","14.07","0.0016","90","","127.378","0.007","90","","1133.6","0.2","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,6-Dimethyl-2-pyrimidonium iodide‒urea (1/1)","4,6-Dimethyl-2-oxo-2,3-dihydropyrimidin-1-ium iodide‒urea (1/1)","","- C7 H13 I N4 O2 -","- C7 H13 I N4 O2 -","- C28 H52 I4 N16 O8 -","4","1","WP3004","Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław","Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides","Acta Crystallographica Section C","2020","76","5","468","475","10.1107/S2053229620005525","","x-ray","0.71073","MoKα","","0.0336","0.0324","","","0.0919","0.0934","","","","","","1.068","","","","has coordinates,has Fobs","252947","2020-10-21","18:00:00",""
"2022137","6.3876","0.0011","8.8268","0.0013","10.5","0.002","90","","99.355","0.015","90","","584.14","0.17","120","","120","","","","","","","","","5","P 1 21/m 1","-P 2yb","11","4,6-Dimethyl-2-pyrimidothionium bifluoride‒thiourea (1/1)","4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium bifluoride‒thiourea (1/1)","","- C7 H14 F2 N4 S2 -","- C7 H14 F2 N4 S2 -","- C14 H28 F4 N8 S4 -","2","0.5","WP3004","Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław","Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides","Acta Crystallographica Section C","2020","76","5","468","475","10.1107/S2053229620005525","","x-ray","0.71073","MoKα","","0.0749","0.0707","","","0.2168","0.2199","","","","","","1.18","","","","has coordinates,has Fobs","252947","2020-10-21","18:00:00",""
"2022138","8.4675","0.0011","14.9142","0.0019","6.8814","0.0009","90","","101.575","0.01","90","","851.35","0.19","120","","120","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","4,6-Dimethyl-2-pyrimidothionium bromide","4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium bromide","","- C6 H9 Br N2 S -","- C6 H9 Br N2 S -","- C24 H36 Br4 N8 S4 -","4","0.5","WP3004","Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław","Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides","Acta Crystallographica Section C","2020","76","5","468","475","10.1107/S2053229620005525","","x-ray","0.71073","MoKα","","0.0663","0.0644","","","0.1641","0.1681","","","","","","1.052","","","","has coordinates,has Fobs","252947","2020-10-21","18:00:00",""
"2022139","8.7198","0.0014","15.095","0.003","7.0716","0.0011","90","","90","","90","","930.8","0.3","120","","120","","","","","","","","","5","C m c m","-C 2c 2","63","4,6-Dimethyl-2-pyrimidothionium iodide","4,6-Dimethyl-2-sulfanylidene-2,3-dihydropyrimidin-1-ium iodide","","- C6 H9 I N2 S -","- C6 H9 I N2 S -","- C24 H36 I4 N8 S4 -","4","0.25","WP3004","Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław","Impact of the anion and chalcogen on the crystal structure and properties of 4,6-dimethyl-2-pyrimido(thio)nium halides","Acta Crystallographica Section C","2020","76","5","468","475","10.1107/S2053229620005525","","x-ray","0.71073","MoKα","","0.027","0.0245","","","0.0593","0.0599","","","","","","1.072","","","","has coordinates,has Fobs","252947","2020-10-21","18:00:00",""
"2022140","3.8224","0.0002","19.5339","0.0007","16.536","0.0006","90","","91.604","0.004","90","","1234.2","0.09","100.01","0.1","100.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","Oroxylin A","5,7-Dihydroxy-6-methoxy-2-phenyl-4H-chromen-4-one","","- C16 H12 O5 -","- C16 H12 O5 -","- C64 H48 O20 -","4","1","WP3006","De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D.","Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin","Acta Crystallographica Section C","2020","76","5","490","499","10.1107/S2053229620005550","","x-ray","1.54184","CuKα","","0.0564","0.0438","","","0.1075","0.113","","","","","","1.042","","","","has coordinates,has Fobs","252948","2020-10-21","18:00:00",""
"2022141","9.78509","0.00013","15.8032","0.0002","8.33104","0.00011","90","","91.3453","0.0011","90","","1287.92","0.03","100.01","0.1","100.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Negletein","5,6-Dihydroxy-7-methoxy-2-phenyl-4H-chromen-4-one","","- C16 H12 O5 -","- C16 H12 O5 -","- C64 H48 O20 -","4","1","WP3006","De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D.","Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin","Acta Crystallographica Section C","2020","76","5","490","499","10.1107/S2053229620005550","","x-ray","1.54184","CuKα","","0.0346","0.0301","","","0.0756","0.0785","","","","","","1.002","","","","has coordinates,has Fobs","252948","2020-10-21","18:00:00",""
"2022142","4.64835","0.00006","16.4123","0.0002","18.329","0.0003","90","","90","","90","","1398.32","0.03","100.01","0.1","100.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Wogonin Monohydrate","5,7-Dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one monohydrate","","- C16 H14 O6 -","- C16 H14 O6 -","- C64 H56 O24 -","4","1","WP3006","De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D.","Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin","Acta Crystallographica Section C","2020","76","5","490","499","10.1107/S2053229620005550","","x-ray","1.54184","CuKα","","0.0226","0.022","","","0.0589","0.0593","","","","","","1.032","","","","has coordinates,has Fobs","252948","2020-10-21","18:00:00",""
"2022143","4.39382","0.00009","18.7848","0.0003","16.8308","0.0003","90","","96.5918","0.0019","90","","1379.98","0.04","100.01","0.1","100.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","5,7-Dihydroxy-8-methoxy-2-phenyl-4H-chromen-4-one 1.25-hydrate","","- C16 H14.5 O6.25 -","- C16 H14.5 O6.25 -","- C64 H58 O25 -","4","1","WP3006","De Grano, Ruel Valerio Robles; Vashchenko, Elena V.; Nisar, Madiha; Sung, Herman H.-Y.; Vashchenko, Valerii V.; Williams, Ian D.","Crystal structures of the flavonoid Oroxylin A and the regioisomers Negletein and Wogonin","Acta Crystallographica Section C","2020","76","5","490","499","10.1107/S2053229620005550","","","1.54184","CuKα","","0.048","0.0439","","","0.1098","0.1134","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","252948","2020-10-21","18:00:00",""
"2022144","11.6814","0.0005","6.431","0.0003","16.0589","0.0008","90","","100.687","0.002","90","","1185.47","0.1","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Phenylisochromeno[3,4-d][1,2,3]triazol-5(1H)-one","","- C15 H9 N3 O2 -","- C15 H9 N3 O2 -","- C60 H36 N12 O8 -","4","1","SK3747","Vicentes, Daniel E.; Romero, Andrea L.; Rodríguez, Ricuarte; Cobo, Justo; Glidewell, Christopher","Conversion of 3-amino-4-arylamino-1H-isochromen-1-ones to 1-arylisochromeno[3,4-d][1,2,3]triazol-5(1H)-ones: synthesis, spectroscopic characterization and the structures of four products and one ring-opened derivative","Acta Crystallographica Section C","2020","76","5","446","453","10.1107/S2053229620003757","","","0.71073","MoKα","","0.0419","0.0358","","","0.0962","0.1026","","","","","","1.041","","","","has coordinates,has Fobs","252949","2020-10-21","18:00:00",""
"2022145","7.5676","0.0005","20.2663","0.0014","9.2503","0.0007","90","","112.957","0.003","90","","1306.33","0.16","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-(2-Methylphenyl)isochromeno[3,4-d][1,2,3]triazol-5(1H)-one","","- C16 H11 N3 O2 -","- C16 H11 N3 O2 -","- C64 H44 N12 O8 -","4","1","SK3747","Vicentes, Daniel E.; Romero, Andrea L.; Rodríguez, Ricuarte; Cobo, Justo; Glidewell, Christopher","Conversion of 3-amino-4-arylamino-1H-isochromen-1-ones to 1-arylisochromeno[3,4-d][1,2,3]triazol-5(1H)-ones: synthesis, spectroscopic characterization and the structures of four products and one ring-opened derivative","Acta Crystallographica Section C","2020","76","5","446","453","10.1107/S2053229620003757","","","0.71073","MoKα","","0.041","0.0361","","","0.0927","0.098","","","","","","1.048","","","","has coordinates,has Fobs","252949","2020-10-21","18:00:00",""
"2022146","11.0993","0.0008","12.8996","0.0009","9.2234","0.0006","90","","106.675","0.002","90","","1265.04","0.15","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(3-Chlorophenyl)isochromeno[3,4-d][1,2,3]triazol-5(1H)-one","","- C15 H8 Cl N3 O2 -","- C15 H8 Cl N3 O2 -","- C60 H32 Cl4 N12 O8 -","4","1","SK3747","Vicentes, Daniel E.; Romero, Andrea L.; Rodríguez, Ricuarte; Cobo, Justo; Glidewell, Christopher","Conversion of 3-amino-4-arylamino-1H-isochromen-1-ones to 1-arylisochromeno[3,4-d][1,2,3]triazol-5(1H)-ones: synthesis, spectroscopic characterization and the structures of four products and one ring-opened derivative","Acta Crystallographica Section C","2020","76","5","446","453","10.1107/S2053229620003757","","","0.71073","MoKα","","0.0414","0.0324","","","0.081","0.089","","","","","","1.077","","","","has coordinates,has Fobs","252949","2020-10-21","18:00:00",""
"2022147","16.7331","0.0012","5.9676","0.0004","13.681","0.001","90","","112.82","0.003","90","","1259.21","0.16","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(4-Chlorophenyl)isochromeno[3,4-d][1,2,3]triazol-5(1H)-one","","- C15 H8 Cl N3 O2 -","- C15 H8 Cl N3 O2 -","- C60 H32 Cl4 N12 O8 -","4","1","SK3747","Vicentes, Daniel E.; Romero, Andrea L.; Rodríguez, Ricuarte; Cobo, Justo; Glidewell, Christopher","Conversion of 3-amino-4-arylamino-1H-isochromen-1-ones to 1-arylisochromeno[3,4-d][1,2,3]triazol-5(1H)-ones: synthesis, spectroscopic characterization and the structures of four products and one ring-opened derivative","Acta Crystallographica Section C","2020","76","5","446","453","10.1107/S2053229620003757","","","0.71073","MoKα","","0.0469","0.0343","","","0.0772","0.0871","","","","","","1.121","","","","has coordinates,has Fobs","252949","2020-10-21","18:00:00",""
"2022148","11.1518","0.0005","9.3143","0.0004","14.2417","0.0006","90","","98.655","0.002","90","","1462.46","0.11","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Methyl 2-[4-hydroxy-1-(2-methylphenyl)-1H-1,2,3-triazol-5-yl]benzoate","","- C17 H15 N3 O3 -","- C17 H15 N3 O3 -","- C68 H60 N12 O12 -","4","1","SK3747","Vicentes, Daniel E.; Romero, Andrea L.; Rodríguez, Ricuarte; Cobo, Justo; Glidewell, Christopher","Conversion of 3-amino-4-arylamino-1H-isochromen-1-ones to 1-arylisochromeno[3,4-d][1,2,3]triazol-5(1H)-ones: synthesis, spectroscopic characterization and the structures of four products and one ring-opened derivative","Acta Crystallographica Section C","2020","76","5","446","453","10.1107/S2053229620003757","","","0.71073","MoKα","","0.0453","0.0415","","","0.0955","0.0976","","","","","","1.067","","","","has coordinates,has Fobs","252949","2020-10-21","18:00:00",""
"2022149","18.7572","0.0014","13.2095","0.001","16.75","0.002","90","","105.374","0.005","90","","4001.7","0.6","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-Benzyl-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]indolin-2-one","","- C24 H21 N O4 -","- C24 H21 N O4 -","- C192 H168 N8 O32 -","8","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0756","0.0465","","","0.0977","0.1098","","","","","","1.018","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022150","9.1028","0.0008","10.6434","0.0009","11.2539","0.001","88.988","0.003","68.422","0.003","81.352","0.003","1001.55","0.15","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1-Benzyl-3-{2-[4-(dimethylamino)phenyl]-2-oxoethyl}-3-hydroxyindolin-2-one","","- C25 H24 N2 O3 -","- C25 H24 N2 O3 -","- C50 H48 N4 O6 -","2","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0448","0.0376","","","0.0903","0.0983","","","","","","1.052","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022151","7.8838","0.0005","10.1766","0.0008","11.8719","0.0009","87.554","0.003","75.996","0.002","69.428","0.002","864.3","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1-Benzyl-3-hydroxy-3-[2-oxo-2-(pyridin-4-yl)ethyl]indolin-2-one","","- C22 H18 N2 O3 -","- C22 H18 N2 O3 -","- C44 H36 N4 O6 -","2","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0466","0.0383","","","0.0921","0.1012","","","","","","1.074","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022152","11.8136","0.0007","12.4987","0.001","13.5976","0.0011","93.084","0.003","101.883","0.002","95.055","0.002","1951.7","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","3-[2-(Benzo[d][1,3]dioxol-5-yl)-2-oxoethyl]-1-benzyl-3-hydroxyindolin-2-one","","- C24 H19 N O5 -","- C24 H19 N O5 -","- C96 H76 N4 O20 -","4","2","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0518","0.0393","","","0.0929","0.106","","","","","","1.084","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022153","7.6021","0.0006","20.488","0.0013","10.9319","0.0007","90","","96.986","0.003","90","","1690","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-1-Benzyl-3-[2-(4-fluorophenyl)-2-oxoethylidene]indolin-2-one","","- C23 H16 F N O2 -","- C23 H16 F N O2 -","- C92 H64 F4 N4 O8 -","4","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0875","0.0581","","","0.1222","0.134","","","","","","1.047","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022154","4.9743","0.0002","29.1957","0.0013","12.4406","0.0006","90","","100.914","0.002","90","","1774.05","0.14","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-1-Benzyl-3-[2-(4-methoxyphenyl)-2-oxoethylidene]indolin-2-one","","- C24 H19 N O3 -","- C24 H19 N O3 -","- C96 H76 N4 O12 -","4","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0443","0.0374","","","0.09","0.0952","","","","","","1.055","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022155","7.3457","0.0006","18.0675","0.0016","13.1813","0.0013","90","","105.994","0.003","90","","1681.7","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-1-Benzyl-3-[2-oxo-2-(pyridin-4-yl)ethylidene]indolin-2-one","","- C22 H16 N2 O2 -","- C22 H16 N2 O2 -","- C88 H64 N8 O8 -","4","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0679","0.0438","","","0.1019","0.1214","","","","","","1.094","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022156","17.5058","0.0014","8.8163","0.0006","21.2092","0.0016","90","","90","","90","","3273.4","0.4","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(E)-1-Benzyl-3-[2-oxo-2-(thiophen-2-yl)ethylidene]indolin-2-one","","- C21 H15 N O2 S -","- C21 H15 N O2 S -","- C168 H120 N8 O16 S8 -","8","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0546","0.0378","","","0.0818","0.092","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","252950","2020-10-21","18:00:00",""
"2022157","8.201","0.0006","9.7629","0.0007","12.174","0.0009","76.755","0.003","87.675","0.003","76.211","0.003","921.34","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(E)-1-Benzyl-5-chloro-3-[2-(4-chlorophenyl)-2-oxoethylidene]indolin-2-one","","- C23 H15 Cl2 N O2 -","- C23 H15 Cl2 N O2 -","- C46 H30 Cl4 N2 O4 -","2","1","SK3748","Becerra, Diana; Castillo, Juan; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher","Synthesis of N-substituted 3-(2-aryl-2-oxoethyl)-3-hydroxyindolin-2-ones and their conversion to N-substituted (E)-3-(2-aryl-2-oxoethylidene)indolin-2-ones: synthetic sequence, spectroscopic characterization and structures of four 3-hydroxy compounds and five oxoethylidene products","Acta Crystallographica Section C","2020","76","5","433","445","10.1107/S2053229620004143","","","0.71073","MoKα","","0.0432","0.0321","","","0.0727","0.0817","","","","","","1.108","","","","has coordinates,has Fobs","252950","2020-10-21","18:00:00",""
"2022158","9.794","0.0003","9.794","0.0003","19.8673","0.0008","90","","90","","120","","1650.4","0.1","293","2","293","2","","","","","","","","6","P 32 2 1","P 32 2""","154","","Bis(8-methoxyquinoline-κ^2^N,O)bis(thiocyanato-κN)copper(II)","","- C22 H18 Cu N4 O2 S2 -","- C22 H18 Cu N4 O2 S2 -","- C66 H54 Cu3 N12 O6 S6 -","3","0.5","LF3115","Deng, Qian-Jun; Chen, Min; Chen, Dong-Chu; Long, Hang-Yu; Chen, Chang-Ai","Tracking the dissolution‒recrystallization structural transformation (DRST) of copper(II) complexes: a combined crystallographic, mass spectrometric and DFT study","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620006701","","x-ray","0.71073","MoKα","","0.0645","0.054","","","0.1408","0.1487","","","","","","1.113","","","","has coordinates","252976","2020-10-21","18:00:00",""
"2022159","7.505","0.0011","7.9967","0.0007","11.9102","0.0019","76.112","0.01","71.827","0.014","82.057","0.009","657.73","0.16","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Di-μ-methanolato-κ^4^O:O-bis[(8-methoxyquinoline-κ^2^N,O)(thiocyanato-κN)copper(II)]","","- C24 H24 Cu2 N4 O4 S2 -","- C24 H24 Cu2 N4 O4 S2 -","- C24 H24 Cu2 N4 O4 S2 -","1","0.5","LF3115","Deng, Qian-Jun; Chen, Min; Chen, Dong-Chu; Long, Hang-Yu; Chen, Chang-Ai","Tracking the dissolution‒recrystallization structural transformation (DRST) of copper(II) complexes: a combined crystallographic, mass spectrometric and DFT study","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620006701","","","0.71073","MoKα","","0.1272","0.0836","","","0.2439","0.2719","","","","","","1.129","","","","has coordinates","252976","2020-10-21","18:00:00",""
"2022160","9.4554","0.0007","9.901","0.0008","10.3668","0.0008","90","","97.567","0.001","90","","962.07","0.13","99.96","","99.96","","","","","","","","","6","P 1 21 1","P 2yb","4","","(L-Prolinato-κ^2^N,O)[tris(2-aminoethyl)amine-κ^4^N,N',N'',N''']cobalt(III) diiodide monohydrate","","- C11 H28 Co I2 N5 O3 -","- C11 H28 Co I2 N5 O3 -","- C22 H56 Co2 I4 N10 O6 -","2","1","DG3007","Arderne, Charmaine; Batchelor, Kyle Fraser; Uprety, Bhawna; Chandran, Rahul; Abrahamse, Heidi","Reactivity trends of cobalt(III) complexes towards various amino acids based on the properties of the amino acid alkyl chains","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620007123","","","0.71073","MoKα","","0.023","0.0224","","","0.0527","0.053","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","252977","2020-10-21","18:00:00",""
"2022161","13.6098","0.0014","11.1177","0.0011","13.6429","0.0014","90","","118.651","0.002","90","","1811.5","0.3","100","2","100.01","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(L-Asparaginato-κ^2^N,O)[tris(2-aminoethyl)amine-κ^4^N,N',N'',N''']cobalt(III) chloride perchlorate","","- C11 H24 Cl2 Co N5 O6 -","- C11 H24 Cl2 Co N5 O6 -","- C44 H96 Cl8 Co4 N20 O24 -","4","1","","Arderne, Charmaine; Batchelor, Kyle Fraser; Uprety, Bhawna; Chandran, Rahul; Abrahamse, Heidi","Reactivity trends of cobalt(III) complexes towards various amino acids based on the properties of the amino acid alkyl chains","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620007123","","","0.71073","MoKα","","0.0435","0.037","","","0.0953","0.0987","","","","","","1.06","","","","has coordinates,has Fobs","252977","2020-10-21","18:00:00",""
"2022162","11.5455","0.0006","11.8865","0.0006","25.3868","0.0012","90","","90","","90","","3484","0.3","173","2","173.15","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","(L-Prolinato-κ^2^N,O)(triethylenetetramine-κ^4^N,N',N'',N''')cobalt(III) chloride perchlorate","","- C10 H25 Cl2 Co N6 O7 -","- C10 H25 Cl2 Co N6 O7 -","- C80 H200 Cl16 Co8 N48 O56 -","8","1","","Arderne, Charmaine; Batchelor, Kyle Fraser; Uprety, Bhawna; Chandran, Rahul; Abrahamse, Heidi","Reactivity trends of cobalt(III) complexes towards various amino acids based on the properties of the amino acid alkyl chains","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620007123","","","0.71073","MoKα","","0.0949","0.0492","","","0.0768","0.0872","","","","","","1.028","","","","has coordinates,has Fobs","252977","2020-10-21","18:00:00",""
"2022165","9.5189","0.0004","14.245","0.0005","23.4079","0.0009","90","","95.92","0.003","90","","3157.1","0.2","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[Mn(3+)Cl(tetra-3-pyridinyl-21H,23H-Porphine(2-))]","catena-Poly[[chloridomanganese(III)]-μ~2~-5,10,15,20-tetrakis(pyridin-3-yl)-21H,23H-porphinato(2-)-κ^5^N^21^,N^22^,N^23^,N^24^:N^5^]","","- C40 H24 Cl Mn N8 -","- C40 H24 Cl Mn N8 -","- C160 H96 Cl4 Mn4 N32 -","4","1","OC3002","Wen-Tong Chen","A one-dimensional manganese(III)‒porphyrin coordination polymer: crystal structure and photophysical properties","Acta Crystallographica, Section C","2020","76","5","375","380","10.1107/S2053229620004350","","","0.71073","MoKα","","0.0465","0.037","","","0.0915","0.098","","","","","","1.047","","","","has coordinates,has Fobs","253313","2020-10-21","18:00:00",""
"2022166","12.211","0.0013","8.1447","0.0009","17.6634","0.0019","90","","109.43","0.002","90","","1656.7","0.3","125","2","125","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","17-Ethyl-1-hydroxymethyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione","","- C21 H19 N O3 -","- C21 H19 N O3 -","- C84 H76 N4 O12 -","4","1","QF3039","Hillman, Zachary E.; Tanski, Joseph M.; Roberts, Andrea","Crystal and geometry-optimized structure of an anthracene-based Diels‒Alder adduct","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008128","","","0.71073","MoKα","","0.045","0.0386","","","0.1043","0.1098","","","","","","1.022","","","","has coordinates,has Fobs","253509","2020-10-21","18:00:00",""
"2022167","7.2657","0.0001","14.4917","0.0002","24.6836","0.0003","90","","90.042","0.001","90","","2598.99","0.06","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(R,S)-2-Amino-N-[2-(2,3-dimethylphenoxy)ethyl]propan-1-ol","","- C13 H21 N O2 -","- C13 H21 N O2 -","- C104 H168 N8 O16 -","8","2","KY3196","Nitek, Wojciech; Kania, Agnieszka; Marona, Henryk; Waszkielewicz, Anna M.; Żesławska, Ewa","The conformational analyses of 2-amino-N-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008244","","x-ray","1.54184","CuKα","","0.0558","0.0528","","","0.1503","0.1526","","","","","","1.087","","","","has coordinates,has disorder,has Fobs","253532","2020-10-21","18:00:00",""
"2022168","6.5225","0.0001","12.7734","0.0002","12.8431","0.0002","118.954","0.001","91.292","0.001","101.139","0.001","910.2","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","(R,S)-N-[2-(2,3-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium pyridine-2-carboxylate","","- C19 H26 N2 O4 -","- C19 H26 N2 O4 -","- C38 H52 N4 O8 -","2","1","KY3196","Nitek, Wojciech; Kania, Agnieszka; Marona, Henryk; Waszkielewicz, Anna M.; Żesławska, Ewa","The conformational analyses of 2-amino-N-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008244","","x-ray","1.54184","CuKα","","0.0387","0.035","","","0.0913","0.0942","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","253532","2020-10-21","18:00:00",""
"2022169","7.0226","0.0001","7.9585","0.0001","12.5188","0.0001","90","","103.645","0.001","90","","679.92","0.014","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(S)-N-[2-(2,6-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium chloride","","- C13 H22 Cl N O2 -","- C13 H22 Cl N O2 -","- C26 H44 Cl2 N2 O4 -","2","1","KY3196","Nitek, Wojciech; Kania, Agnieszka; Marona, Henryk; Waszkielewicz, Anna M.; Żesławska, Ewa","The conformational analyses of 2-amino-N-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008244","","x-ray","1.54184","CuKα","","0.0222","0.0218","","","0.0577","0.0578","","","","","","1.068","","","","has coordinates,has Fobs","253532","2020-10-21","18:00:00",""
"2022170","10.9828","0.0001","10.9828","0.0001","31.824","0.0004","90","","90","","90","","3838.67","0.07","130","2","130","2","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","(R,S)-N-[2-(2,6-Dimethylphenoxy)ethyl]-1-hydroxypropan-2-aminium pyridine-2-carboxylate","","- C19 H26 N2 O4 -","- C19 H26 N2 O4 -","- C152 H208 N16 O32 -","8","1","KY3196","Nitek, Wojciech; Kania, Agnieszka; Marona, Henryk; Waszkielewicz, Anna M.; Żesławska, Ewa","The conformational analyses of 2-amino-N-[2-(dimethylphenoxy)ethyl]propan-1-ol derivatives in different environments","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008244","","x-ray","1.54184","CuKα","","0.0341","0.0308","","","0.0781","0.0809","","","","","","1.061","","","","has coordinates,has Fobs","253532","2020-10-21","18:00:00",""
"2022171","11.8973","0.0004","8.836","0.0003","21.8286","0.0007","90","","103.454","0.0013","90","","2231.75","0.13","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Celecoxib dimethylformamide monosolvate","4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide dimethylformamide monosolvate","","- C20 H21 F3 N4 O3 S -","- C20 H21 F3 N4 O3 S -","- C80 H84 F12 N16 O12 S4 -","4","1","SK3751","Bond, Andrew D.; Sun, Changquan C.","Intermolecular interactions and disorder in six isostructural celecoxib solvates","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008359","","","1.54178","CuKα","","0.0643","0.0563","","","0.1417","0.149","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","253533","2020-10-21","18:00:00",""
"2022172","11.9584","0.0003","9.2028","0.0002","21.2811","0.0006","90","","103.383","0.0012","90","","2278.41","0.1","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Celecoxib dimethylacetamide monosolvate","4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide dimethylacetamide monosolvate","","- C21 H23 F3 N4 O3 S -","- C21 H23 F3 N4 O3 S -","- C84 H92 F12 N16 O12 S4 -","4","1","SK3751","Bond, Andrew D.; Sun, Changquan C.","Intermolecular interactions and disorder in six isostructural celecoxib solvates","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008359","","","1.54178","CuKα","","0.0554","0.0465","","","0.121","0.1289","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","253533","2020-10-21","18:00:00",""
"2022173","11.9978","0.0004","9.0896","0.0003","21.9732","0.0008","90","","101.358","0.002","90","","2349.36","0.14","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Celecoxib N-methyl-2-pyrrolidone monosolvate","4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide N-methylpyrrolidin-2-one monosolvate","","- C22 H23 F3 N4 O3 S -","- C22 H23 F3 N4 O3 S -","- C88 H92 F12 N16 O12 S4 -","4","1","SK3751","Bond, Andrew D.; Sun, Changquan C.","Intermolecular interactions and disorder in six isostructural celecoxib solvates","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008359","","","1.54178","CuKα","","0.0656","0.0475","","","0.1245","0.1361","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","253533","2020-10-21","18:00:00",""
"2022174","12.405","0.0003","8.9351","0.0002","22.5727","0.0006","90","","98.6702","0.0013","90","","2473.36","0.11","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Celecoxib tetramethylurea monosolvate","4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide tetramethylurea monosolvate","","- C22 H26 F3 N5 O3 S -","- C22 H26 F3 N5 O3 S -","- C88 H104 F12 N20 O12 S4 -","4","1","SK3751","Bond, Andrew D.; Sun, Changquan C.","Intermolecular interactions and disorder in six isostructural celecoxib solvates","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008359","","","1.54178","CuKα","","0.0611","0.0458","","","0.1277","0.1416","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","253533","2020-10-21","18:00:00",""
"2022175","12.4495","0.0017","8.7822","0.0013","22.656","0.003","90","","97.861","0.005","90","","2453.8","0.6","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Celecoxib 1,3-dimethyltetrahydropyrimidin-2(1H)-one monosolvate","4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 1,3-dimethyltetrahydropyrimidin-2(1H)-one monosolvate","","- C23 H26 F3 N5 O3 S -","- C23 H26 F3 N5 O3 S -","- C92 H104 F12 N20 O12 S4 -","4","1","SK3751","Bond, Andrew D.; Sun, Changquan C.","Intermolecular interactions and disorder in six isostructural celecoxib solvates","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008359","","","1.54178","CuKα","","0.0469","0.0403","","","0.1119","0.1179","","","","","","1.023","","","","has coordinates,has disorder,has Fobs","253533","2020-10-21","18:00:00",""
"2022176","11.9884","0.0003","9.023","0.0003","20.8537","0.0006","90","","100.391","0.0009","90","","2218.78","0.11","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Celecoxib dimethyl sulfoxide monosolvate","4-[5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide dimethyl sulfoxide monosolvate","","- C19 H20 F3 N3 O3 S2 -","- C19 H20 F3 N3 O3 S2 -","- C76 H80 F12 N12 O12 S8 -","4","1","SK3751","Bond, Andrew D.; Sun, Changquan C.","Intermolecular interactions and disorder in six isostructural celecoxib solvates","Acta Crystallographica Section C","2020","76","7","","","10.1107/S2053229620008359","","","1.54178","CuKα","","0.0484","0.0442","","","0.1217","0.126","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","253533","2020-10-21","18:00:00",""
"2022177","11.2862","0.0003","29.3083","0.0008","19.6024","0.0006","90","","98.393","0.002","90","","6414.6","0.3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Triethylazanium tetrakis(μ~2~-5-amino-1,2,3,4-tetrazolido)tetrakis(μ~3~-4-chloro-2-{[(1H-tetrazol-1-id-5-yl)imino]methyl}phenolato)di-μ~3~-oxido-pentairon(III) acetonitrile monosolvate monohydrate","","- C44 H45 Cl4 Fe5 N42 O7 -","- C44 H45 Cl4 Fe5 N42 O7 -","- C176 H180 Cl16 Fe20 N168 O28 -","4","1","YO3074","Deng, Qianjun; Wang, Jiming; Li, Guangzhao; Zhang, Shuhua","Synthesis, structure and magnetism of a new ionic pentanuclear iron cluster","Acta Crystallographica Section C","2020","76","7","","","10.1107/S205322962000861X","","","0.71073","MoKα","","0.0765","0.0536","","","0.148","0.1746","","","","","","1.008","","","","has coordinates,has disorder,has Fobs","253553","2020-10-21","18:00:00",""
"2022179","4.7581","0.0006","18.599","0.002","18.266","0.002","90","","92.409","0.005","90","","1615","0.3","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(E)-4,4'-(Ethene-1,2-diyl)bis[(N'E)-N'-(2-hydroxybenzylidene)benzohydrazide] dimethyl sulfoxide disolvate","","- C34 H36 N4 O6 S2 -","- C34 H36 N4 O6 S2 -","- C68 H72 N8 O12 S4 -","2","0.5","JX3056","Fang, Zong-Bin; Zhang, Bin; Yang, Qi-Zheng; Zheng, Wenxu; Hu, Xiao-Lin; Huang, Xi-He; Huang, Chang-Cang; Zhuang, Nai-Feng; Wu, Shu-Ting","Solvent-assisted planar structure of a stilbene-based salicylhydrazone compound: crystal structure, solvent- and aggregation-induced emission, and switchable luminescence colouration","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620008037","","","0.71073","MoKα","","0.1112","0.0512","","","0.1142","0.1507","","","","","","1.071","","","","has coordinates","254054","2020-10-21","18:00:00",""
"2022180","10.2487","0.0003","16.3033","0.0004","19.7539","0.0007","90","","100.42","0.003","90","","3246.2","0.17","100","2","100","0.1","","","","","","","","3","C 1 2/c 1","-C 2yc","15","(E)-3-benzylidene-2-phenylchroman-4-one","(E)-3-Benzylidene-2-phenylchroman-4-one","","- C22 H16 O2 -","- C22 H16 O2 -","- C176 H128 O16 -","8","1","YF3205","Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta","The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000813X","","x-ray","0.71073","MoKα","","0.0701","0.0598","","","0.1464","0.1534","","","","","","1.02","","","","has coordinates,has Fobs","254055","2020-10-21","18:00:00",""
"2022181","16.6799","0.0005","7.9102","0.0002","13.1511","0.0003","90","","98.558","0.003","90","","1715.85","0.08","100","2","99.99","0.11","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(E)-3-(4-Methylbenzylidene)-2-phenylchroman-4-one","","- C23 H18 O2 -","- C23 H18 O2 -","- C92 H72 O8 -","4","1","YF3205","Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta","The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000813X","","x-ray","0.71073","MoKα","","0.0497","0.0395","","","0.1007","0.1073","","","","","","1.05","","","","has coordinates,has Fobs","254055","2020-10-21","18:00:00",""
"2022182","8.9094","0.0003","9.6578","0.0003","10.9044","0.0004","104.378","0.003","109.425","0.003","91.902","0.003","850.24","0.05","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","(E)-3-(3-Methylbenzylidene)-2-phenylchroman-4-one","","- C23 H18 O2 -","- C23 H18 O2 -","- C46 H36 O4 -","2","1","YF3205","Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta","The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000813X","","","0.71073","MoKα","","0.0451","0.0373","","","0.091","0.0977","","","","","","1.04","","","","has coordinates,has Fobs","254055","2020-10-21","18:00:00",""
"2022183","23.4111","0.0003","8.0027","0.0001","28.1094","0.0005","90","","97.156","0.001","90","","5225.33","0.13","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","(E)-3-(4-Methoxybenzylidene)-2-phenylchroman-4-one","","- C23 H18 O3 -","- C23 H18 O3 -","- C276 H216 O36 -","12","3","YF3205","Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta","The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000813X","","","1.54184","CuKα","","0.0468","0.038","","","0.0967","0.1037","","","","","","1.011","","","","has coordinates,has Fobs","254055","2020-10-21","18:00:00",""
"2022184","7.7718","0.0003","8.6069","0.0003","9.0857","0.0003","89.744","0.003","84.862","0.003","74.199","0.003","582.31","0.04","100","2","100","0.1","","","","","","","","3","P -1","-P 1","2","","(E)-3-Benzylidenechroman-4-one","","- C16 H12 O2 -","- C16 H12 O2 -","- C32 H24 O4 -","2","1","YF3205","Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta","The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000813X","","x-ray","0.71073","MoKα","","0.0458","0.0402","","","0.109","0.1145","","","","","","1.058","","","","has coordinates,has Fobs","254055","2020-10-21","18:00:00",""
"2022185","7.557","0.0003","12.3558","0.0004","14.4044","0.0006","82.748","0.003","87.126","0.003","75.768","0.003","1293.01","0.09","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","(E)-3-(4-Methoxybenzylidene)chroman-4-one","","- C17 H14 O3 -","- C17 H14 O3 -","- C68 H56 O12 -","4","2","YF3205","Małecka, Magdalena; Kusz, Joachim; Eriksson, Lars; Adamus-Grabicka, Angelika; Budzisz, Elżbieta","The relationship between Hirshfeld potential and cytotoxic activity: a study along a series of flavonoid and chromanone derivatives","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000813X","","x-ray","1.54184","CuKα","","0.0728","0.0698","","","0.1961","0.2","","","","","","1.087","","","","has coordinates,has Fobs","254055","2020-10-21","18:00:00",""
"2022186","18.5318","0.0009","5.9396","0.0003","17.4426","0.001","90","","95.528","0.004","90","","1911","0.17","173","2","173","2","","","","","","","synthesized","7","P 1 21/c 1","-P 2ybc","14","Pigment Red 48 monosodium salt dihydrate","Sodium 2-{2-[3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-chloro-5-methylbenzenesulfonate dihydrate","","- C18 H16 Cl N2 Na O8 S -","- C18 H16 Cl N2 Na O8 S -","- C72 H64 Cl4 N8 Na4 O32 S4 -","4","1","","Tapmeyer, Lukas; Hill, Steven; Bolte, Michael; Hützler, Wilhelm Maximilian","Two monosodium salt hydrates of Colour Index Pigment Red 48","Acta Crystallographica Section C Structural Chemistry","2020","76","8","","","10.1107/S2053229620008530","","x-ray","0.71073","MoKα","","0.0648","0.0511","","","0.1166","0.1228","","","","","","1.134","","","","has coordinates,has Fobs","254056","2020-10-21","18:00:00",""
"2022187","18.2222","0.0002","5.9486","0.0001","16.9361","0.0002","90","","92.037","0.001","90","","1834.66","0.04","173","2","173","2","","","","","","","Synthesis","7","P 1 21/c 1","-P 2ybc","14","Pigment Red 48 monosodium salt monohydrate","Sodium 2-{2-[3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}-4-chloro-5-methylbenzenesulfonate monohydrate","","- C18 H14 Cl N2 Na O7 S -","- C18 H14 Cl N2 Na O7 S -","- C72 H56 Cl4 N8 Na4 O28 S4 -","4","1","","Tapmeyer, Lukas; Hill, Steven; Bolte, Michael; Hützler, Wilhelm Maximilian","Two monosodium salt hydrates of Colour Index Pigment Red 48","Acta Crystallographica Section C Structural Chemistry","2020","76","8","","","10.1107/S2053229620008530","","","1.54178","CuKα","","0.0569","0.0542","","","0.1413","0.1454","","","","","","1.093","","","","has coordinates,has Fobs","254056","2020-10-21","18:00:00",""
"2022188","13.368","0.005","11.262","0.005","9.266","0.004","90","","118.83","0.03","90","","1222.1","1","150","","150","","","","","","","","","5","C 1 c 1","C -2yc","9","","Magnesium carbonate chloride heptahydrate","","- C H14 Cl2 Mg2 O10 -","- C H14 Cl2 Mg2 O10 -","- C4 H56 Cl8 Mg8 O40 -","4","1","UK3196","Rincke, Christine; Schmidt, Horst; Buth, Gernot; Voigt, Wolfgang","Crystal structure and characterization of magnesium carbonate chloride heptahydrate","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620008153","","","0.8","synchrotron","","0.0748","0.0529","","","0.136","0.1605","","","","","","1.123","","","","has coordinates,has Fobs","254145","2020-10-21","18:00:00",""
"2022189","10.9515","0.0011","11.2204","0.0011","12.287","0.0012","103.223","0.004","100.928","0.004","100.379","0.004","1403.1","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[{μ~5~-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^6^O^1^:O^1'^:O^3^,O^3'^:O^5^:O^5'^}bis(N,N-dimethylformamide-κO)cerium(III)]","","- C27 H25 Ce N2 O10 -","- C27 H25 Ce N2 O10 -","- C54 H50 Ce2 N4 O20 -","2","1","UK3197","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","A new family of lanthanide coordination polymers based on 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis, crystal structures and magnetic and luminescence properties","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009547","","","0.71073","MoKα","","0.0518","0.0338","","","0.0654","0.0701","","","","","","1.002","","","","has coordinates,has Fobs","254468","2020-10-21","18:00:00",""
"2022190","10.9076","0.0014","11.1726","0.0013","12.3717","0.0016","102.985","0.003","101.259","0.003","100.483","0.003","1400.1","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[{μ~5~-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^6^O^1^:O^1'^:O^3^,O^3'^:O^5^:O^5'^}bis(N,N-dimethylformamide-κO)praseodymium(III)]","","- C27 H25 N2 O10 Pr -","- C27 H25 N2 O10 Pr -","- C54 H50 N4 O20 Pr2 -","2","1","UK3197","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","A new family of lanthanide coordination polymers based on 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis, crystal structures and magnetic and luminescence properties","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009547","","","0.71073","MoKα","","0.0884","0.0483","","","0.0732","0.0836","","","","","","1.033","","","","has coordinates,has Fobs","254468","2020-10-21","18:00:00",""
"2022191","10.8669","0.0014","11.1173","0.0014","12.4442","0.0015","102.564","0.003","101.643","0.003","100.661","0.003","1395.4","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[{μ~5~-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^6^O^1^:O^1'^:O^3^,O^3'^:O^5^:O^5'^}bis(N,N-dimethylformamide-κO)neodymium(III)]","","- C27 H25 N2 Nd O10 -","- C27 H25 N2 Nd O10 -","- C54 H50 N4 Nd2 O20 -","2","1","UK3197","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","A new family of lanthanide coordination polymers based on 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis, crystal structures and magnetic and luminescence properties","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009547","","","0.71073","MoKα","","0.0822","0.0465","","","0.0708","0.0798","","","","","","1.043","","","","has coordinates,has Fobs","254468","2020-10-21","18:00:00",""
"2022192","10.7827","0.0011","10.9479","0.0011","12.7964","0.0013","100.735","0.004","103.054","0.004","101.521","0.004","1398.9","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[{μ~5~-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^6^O^1^:O^1'^:O^3^,O^3'^:O^5^:O^5'^}bis(N,N-dimethylformamide-κO)samarium(III)]","","- C27 H25 N2 O10 Sm -","- C27 H25 N2 O10 Sm -","- C54 H50 N4 O20 Sm2 -","2","1","UK3197","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","A new family of lanthanide coordination polymers based on 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis, crystal structures and magnetic and luminescence properties","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009547","","","0.71073","MoKα","","0.0431","0.0339","","","0.0698","0.0753","","","","","","1.182","","","","has coordinates,has disorder,has Fobs","254468","2020-10-21","18:00:00",""
"2022193","10.7597","0.0005","10.9088","0.0005","12.9291","0.0006","100.285","0.002","103.621","0.002","101.711","0.002","1402.73","0.11","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[{μ~5~-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^6^O^1^:O^1'^:O^3^,O^3'^:O^5^:O^5'^}bis(N,N-dimethylformamide-κO)europium(III)]","","- C27 H25 Eu N2 O10 -","- C27 H25 Eu N2 O10 -","- C54 H50 Eu2 N4 O20 -","2","1","UK3197","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","A new family of lanthanide coordination polymers based on 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis, crystal structures and magnetic and luminescence properties","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009547","","","0.71073","MoKα","","0.0304","0.0232","","","0.0482","0.0512","","","","","","1.066","","","","has coordinates,has Fobs","254468","2020-10-21","18:00:00",""
"2022194","10.722","0.002","10.87","0.002","12.949","0.003","100.12","0.03","103.89","0.03","101.79","0.03","1393.5","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[{μ~5~-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ^6^O^1^:O^1'^:O^3^,O^3'^:O^5^:O^5'^}bis(N,N-dimethylformamide-κO)gadolinium(III)]","","- C27 H25 Gd N2 O10 -","- C27 H25 Gd N2 O10 -","- C54 H50 Gd2 N4 O20 -","2","1","UK3197","Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li","A new family of lanthanide coordination polymers based on 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis, crystal structures and magnetic and luminescence properties","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009547","","","0.71073","MoKα","","0.0513","0.0366","","","0.0694","0.0749","","","","","","1.164","","","","has coordinates,has Fobs","254468","2020-10-21","18:00:00",""
"2022195","15.8623","0.0004","20.7547","0.0006","21.8096","0.0006","90","","107.576","0.002","90","","6844.9","0.3","173","2","173","2","","","","","","","","6","C 1 c 1","C -2yc","9","Tetrakis(caffeinium) μ~12~-silicato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten trihydrate","Tetrakis(1,3,7-trimethylxanthinium) μ~12~-silicato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten trihydrate","","- C32 H50 N16 O51 Si W12 -","- C32 H50 N16 O51 Si W12 -","- C128 H200 N64 O204 Si4 W48 -","4","1","JX3058","Panteleieva, Olha S.; Ponomarova, Vira V.; Shtemenko, Alexander V.; Domasevitch, Kostiantyn V.","Supramolecular networks supported by the anion···π linkage of Keggin-type heteropolyoxotungstates","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000950X","","","0.71073","MoKα","","0.0535","0.0478","","","0.1305","0.1336","","","","","","1.076","","","","has coordinates,has Fobs","254469","2020-10-21","18:00:00",""
"2022196","10.8071","0.0004","23.4412","0.0013","23.6644","0.001","90","","90.72","0.003","90","","5994.5","0.5","203","2","203","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Tris(theobrominium) μ~12~-phosphato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten ethanol sesquisolvate","Tris(3,7-dimethylxanthinium) μ~12~-phosphato-tetracosa-μ~2~-oxido-dodecaoxidododecatungsten ethanol sesquisolvate","","- C24 H36 N12 O47.5 P W12 -","- C24 H36 N12 O47.5 P W12 -","- C96 H144 N48 O190 P4 W48 -","4","1","JX3058","Panteleieva, Olha S.; Ponomarova, Vira V.; Shtemenko, Alexander V.; Domasevitch, Kostiantyn V.","Supramolecular networks supported by the anion···π linkage of Keggin-type heteropolyoxotungstates","Acta Crystallographica Section C","2020","76","8","","","10.1107/S205322962000950X","","","0.71073","MoKα","","0.0921","0.0507","","","0.1093","0.1234","","","","","","0.927","","","","has coordinates,has Fobs","254469","2020-10-21","18:00:00",""
"2022197","14.1669","0.0005","10.7145","0.0003","17.135","0.0005","90","","98.654","0.001","90","","2571.33","0.14","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(3RS,1'SR,2'SR,7a'SR)-2'-(4-Chlorophenyl)-1-hexyl-2''-sulfanylidene-5',6',7',7a'-tetrahydro-2'H-dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione","","- C28 H30 Cl N3 O2 S2 -","- C28 H30 Cl N3 O2 S2 -","- C112 H120 Cl4 N12 O8 S8 -","4","1","KY3198","Romo, Pablo; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher","Regio- and stereospecific assembly of dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidines] from simple precursors using a one-pot procedure: synthesis, spectroscopic and structural characterization, and a proposed mechanism of formation","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009791","","","0.71073","MoKα","","0.0386","0.0316","","","0.0709","0.0746","","","","","","1.028","","","","has coordinates,has Fobs","254507","2020-10-21","18:00:00",""
"2022198","8.2419","0.0002","28.0429","0.0006","11.5843","0.0003","90","","90","","90","","2677.44","0.11","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","(3RS,1'SR,2'SR,7a'SR)-2'-(4-Chlorophenyl)-1-\ benzyl-5-methyl-2''-sulfanylidene-5',6',7',7a'-tetrahydro-2'H-\ dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione","","- C30 H26 Cl N3 O2 S2 -","- C30 H26 Cl N3 O2 S2 -","- C120 H104 Cl4 N12 O8 S8 -","4","1","KY3198","Romo, Pablo; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher","Regio- and stereospecific assembly of dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidines] from simple precursors using a one-pot procedure: synthesis, spectroscopic and structural characterization, and a proposed mechanism of formation","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009791","","","0.71073","MoKα","","0.0269","0.0259","","","0.0636","0.0643","","","","","","1.048","","","","has coordinates,has Fobs","254507","2020-10-21","18:00:00",""
"2022199","10.3179","0.0007","10.3179","0.0007","10.3179","0.0007","90","","90","","90","","1098.43","0.13","296","2","296","2","","","","","","","","5","P 21 3","P 2ac 2ab 3","198","","Dipotassium gadolinium hafnium tris(phosphate)","","- Gd Hf K2 O12 P3 -","- Gd Hf K2 O12 P3 -","- Gd4 Hf4 K8 O48 P12 -","4","0.333333","KY3197","Nan, Hua; Chen, Li; Zhang, Rui-Juan; Zhao, Dan","A new langbeinite-type phosphate K~2~GdHf(PO~4~)~3~: synthesis, crystal structure, band structure and luminescence properties","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009857","","","0.71073","MoKα","","0.0196","0.018","","","0.03","0.0305","","","","","","1.078","","","","has coordinates,has Fobs","254508","2020-10-21","18:00:00",""
"2022200","9.1209","0.0017","9.6732","0.0019","11.958","0.002","104.763","0.017","100.147","0.015","103.858","0.017","958.4","0.3","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 5'-(4-methylbenzoyl)-5'H,7'H-spiro[cyclopentane-1,6'-[1,2,3]triazolo[5,1-b][1,3,4]thiadiazine]-3'-carboxylate","","- C19 H22 N4 O3 S -","- C19 H22 N4 O3 S -","- C38 H44 N8 O6 S2 -","2","1","FM3064","Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna","The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009328","","","0.71073","MoKα","","0.0775","0.0417","","","0.0913","0.0949","","","","","","1.004","","","","has coordinates,has Fobs","254538","2020-10-21","18:00:00",""
"2022201","9.1304","0.0005","9.9986","0.0006","11.8551","0.0006","107.458","0.005","99.719","0.004","99.414","0.005","990.84","0.1","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 5'-(4-methoxybenzoyl)-5'H,7'H-spiro[cyclopentane-1,6'-[1,2,3]triazolo[5,1-b][1,3,4]thiadiazine]-3'-carboxylate","","- C19 H22 N4 O4 S -","- C19 H22 N4 O4 S -","- C38 H44 N8 O8 S2 -","2","1","FM3064","Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna","The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009328","","","0.71073","MoKα","","0.0671","0.0462","","","0.1116","0.1259","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","254538","2020-10-21","18:00:00",""
"2022202","5.8289","0.0006","18.094","0.0018","9.0173","0.0008","90","","95.799","0.008","90","","946.17","0.16","295","2","295","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Ethyl 5'-benzoyl-5'H,7'H-spiro[cyclohexane-1,6'-[1,2,3]triazolo[5,1-b][1,3,4]thiadiazine]-3'-carboxylate","","- C19 H22 N4 O3 S -","- C19 H22 N4 O3 S -","- C38 H44 N8 O6 S2 -","2","1","FM3064","Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna","The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009328","","","0.71073","MoKα","","0.0629","0.0348","","","0.053","0.0548","","","","","","1.006","","","","has coordinates,has Fobs","254538","2020-10-21","18:00:00",""
"2022203","28.5394","0.0014","8.0288","0.0003","9.1435","0.0004","90","","90","","90","","2095.12","0.16","295","2","295","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","Ethyl 5'-(4-methoxybenzoyl)-5'H,7'H-spiro[cyclohexane-1,6'-[1,2,3]triazolo[5,1-b][1,3,4]thiadiazine]-3'-carboxylate","","- C20 H24 N4 O4 S -","- C20 H24 N4 O4 S -","- C80 H96 N16 O16 S4 -","4","1","FM3064","Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna","The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009328","","","0.71073","MoKα","","0.05","0.0396","","","0.1032","0.1115","","","","","","1.001","","","","has coordinates,has Fobs","254538","2020-10-21","18:00:00",""
"2022204","8.0154","0.0003","14.2211","0.0011","15.9349","0.0007","90","","102.337","0.004","90","","1774.44","0.17","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Ethyl 6,6-dimethyl-5-(4-methylbenzoyl)-6,7-dihydro-5H-[1,2,3]triazolo[5,1-b][1,3,4]thiadiazine-3-carboxylate","","- C17 H20 N4 O3 S -","- C17 H20 N4 O3 S -","- C68 H80 N16 O12 S4 -","4","1","FM3064","Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna","The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009328","","","0.71073","MoKα","","0.0788","0.0452","","","0.098","0.1127","","","","","","1.014","","","","has coordinates,has Fobs","254538","2020-10-21","18:00:00",""
"2022205","25.4485","0.0008","8.9445","0.0003","19.0694","0.0007","90","","110.315","0.004","90","","4070.7","0.3","120","0.1","120","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Ethyl 6-methyl-5-(4-methylbenzoyl)-6-phenyl-6,7-dihydro-5H-[1,2,3]triazolo[5,1-b][1,3,4]thiadiazine-3-carboxylate","","- C22 H22 N4 O3 S -","- C22 H22 N4 O3 S -","- C176 H176 N32 O24 S8 -","8","1","FM3064","Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna","The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009328","","","0.71073","MoKα","","0.0443","0.035","","","0.088","0.0942","","","","","","1.02","","","","has coordinates,has Fobs","254538","2020-10-21","18:00:00",""
"2022206","9.2791","0.0005","11.1445","0.0008","11.4872","0.0007","65.567","0.007","73.829","0.005","73.034","0.006","1017.32","0.13","295","2","293","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 5-benzoyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,3]triazolo[5,1-b][1,3,4]thiadiazine-3-carboxylate","","- C21 H20 N4 O4 S -","- C21 H20 N4 O4 S -","- C42 H40 N8 O8 S2 -","2","1","FM3064","Obydennov, Konstantin L'vovich; Kalinina, Tatiana Andreevna; Vysokova, Olga Alexandrovna; Slepukhin, Pavel Alexandrovich; Pozdina, Varvara Alexandrovna; Ulitko, Maria Valer'evna; Glukhareva, Tatiana Vladimirovna","The different modes of chiral [1,2,3]triazolo[5,1-b][1,3,4]thiadiazines: crystal packing, conformation investigation and cellular activity","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009328","","","0.71073","MoKα","","0.0831","0.049","","","0.1127","0.1336","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","254538","2020-10-21","18:00:00",""
"2022207","16.0881","0.0015","7.1958","0.0008","23.177","0.003","90","","108.838","0.004","90","","2539.4","0.5","90","2","90","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate","","- C13 H13 F N2 O3 -","- C13 H13 F N2 O3 -","- C104 H104 F8 N16 O24 -","8","1","CU3165","Cleetus, Annie; Rani, Gulshan; Dharma Rao, G. B.; Chopra, Deepak","Crystal structures of the anhydrous and two solvated forms of methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009560","","","0.71073","MoKα","","0.0759","0.0463","","","0.103","0.1145","","","","","","1.021","","","","has coordinates,has Fobs","254539","2020-10-21","18:00:00",""
"2022208","16.207","0.0007","9.1642","0.0004","17.963","0.0007","90","","91.607","0.002","90","","2666.89","0.19","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate carbon tetrachloride 0.25-solvate","","- C53 H52 Cl4 F4 N8 O12 -","- C53 H52 Cl4 F4 N8 O12 -","- C106 H104 Cl8 F8 N16 O24 -","2","0.5","CU3165","Cleetus, Annie; Rani, Gulshan; Dharma Rao, G. B.; Chopra, Deepak","Crystal structures of the anhydrous and two solvated forms of methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009560","","","0.71073","MoKα","","0.0853","0.0674","","","0.2031","0.2424","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","254539","2020-10-21","18:00:00",""
"2022209","7.3353","0.0002","8.9091","0.0002","12.5006","0.0004","82.389","0.002","79.38","0.002","65.898","0.002","731.44","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ethyl acetate hemisolvate","","- C15 H17 F N2 O4 -","- C15 H17 F N2 O4 -","- C30 H34 F2 N4 O8 -","2","1","CU3165","Cleetus, Annie; Rani, Gulshan; Dharma Rao, G. B.; Chopra, Deepak","Crystal structures of the anhydrous and two solvated forms of methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009560","","","0.71073","MoKα","","0.0716","0.0526","","","0.1282","0.1413","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","254539","2020-10-21","18:00:00",""
"2022210","10.9586","0.0006","10.2679","0.0006","12.9392","0.0008","90","","93.624","0.003","90","","1453.03","0.15","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","10-Iodo-1,2-dihydroisoquinolino[2,1-b][1,2,4]benzothiadiazine 12,12-dioxide","","- C15 H11 I N2 O2 S -","- C15 H11 I N2 O2 S -","- C60 H44 I4 N8 O8 S4 -","4","1","EP3007","Kolade, Sherif O.; Izunobi, Josephat U.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Familoni, Oluwole B.","Synthesis, crystal structure and docking studies of tetracyclic 10-iodo-1,2-dihydroisoquinolino[2,1-b][1,2,4]benzothiadiazine 12,12-dioxide and its precursors","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009626","","","0.71073","MoKα","","0.0563","0.0444","","","0.139","0.1498","","","","","","1.032","","","","has coordinates,has Fobs","254579","2020-10-21","18:00:00",""
"2022211","10.048","0.002","13.802","0.003","10.543","0.002","90","","90.487","0.01","90","","1462.1","0.5","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","2-(2-Nitrobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline","2-(2'-Nitrobenzenesulfonyl)-1,3,4-trihydroisoquinoline","","- C15 H14 N2 O4 S -","- C15 H14 N2 O4 S -","- C60 H56 N8 O16 S4 -","4","1","EP3007","Kolade, Sherif O.; Izunobi, Josephat U.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Familoni, Oluwole B.","Synthesis, crystal structure and docking studies of tetracyclic 10-iodo-1,2-dihydroisoquinolino[2,1-b][1,2,4]benzothiadiazine 12,12-dioxide and its precursors","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009626","","","0.71073","MoKα","","0.04","0.0337","","","0.0917","0.0992","","","","","","1.053","","","","has coordinates,has Fobs","254579","2020-10-21","18:00:00",""
"2022212","10.3376","0.0005","12.6151","0.0005","10.885","0.0005","90","","96.59","0.002","90","","1410.13","0.11","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","2-(2-Aminobenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline","2-(2'-Aminobenzenesulfonyl)-1,3,4-trihydroisoquinoline","","- C15 H16 N2 O2 S -","- C15 H16 N2 O2 S -","- C60 H64 N8 O8 S4 -","4","1","EP3007","Kolade, Sherif O.; Izunobi, Josephat U.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Familoni, Oluwole B.","Synthesis, crystal structure and docking studies of tetracyclic 10-iodo-1,2-dihydroisoquinolino[2,1-b][1,2,4]benzothiadiazine 12,12-dioxide and its precursors","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009626","","","0.71073","MoKα","","0.0462","0.035","","","0.0947","0.1029","","","","","","1.068","","","","has coordinates,has Fobs","254579","2020-10-21","18:00:00",""
"2022213","18.962","0.002","5.9225","0.0007","11.6649","0.0015","90","","127.027","0.001","90","","1045.8","0.2","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride","","- C5 H10 Cl2 N8 -","- C5 H10 Cl2 N8 -","- C20 H40 Cl8 N32 -","4","0.5","QS3092","Li, Hongya; Yan, Biao; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun","Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dichloride","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620009924","","","0.71073","MoKα","","0.0271","0.0257","","","0.071","0.0723","","","","","","1.103","","","","has coordinates,has Fobs","254580","2020-10-21","18:00:00",""
"2022214","8.4476","0.001","8.5662","0.0008","8.6125","0.0008","110.812","0.009","115.048","0.011","92.854","0.009","512.82","0.12","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","3-Cyclopropyl-5-(2-hydrazinylpyridin-3-yl)-1,2,4-oxadiazole","","- C10 H11 N5 O -","- C10 H11 N5 O -","- C20 H22 N10 O2 -","2","1","KU3265","Shishkina, Svitlana V.; Konovalova, Irina S.; Karpina, Veronika R.; Kovalenko, Svitlana S.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Concomitant polymorphic forms of 3-cyclopropyl-5-(2-hydrazinylpyridin-3-yl)-1,2,4-oxadiazole","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620010414","","","0.71073","MoKα","","0.0679","0.0529","","","0.1455","0.1637","","","","","","1.056","","","","has coordinates,has Fobs","254703","2020-10-21","18:00:00",""
"2022215","4.824","0.0011","8.2685","0.0019","26.527","0.01","90","","90","","90","","1058.1","0.5","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-Cyclopropyl-5-(2-hydrazinylpyridin-3-yl)-1,2,4-oxadiazole","","- C10 H11 N5 O -","- C10 H11 N5 O -","- C40 H44 N20 O4 -","4","1","KU3265","Shishkina, Svitlana V.; Konovalova, Irina S.; Karpina, Veronika R.; Kovalenko, Svitlana S.; Kovalenko, Sergiy M.; Bunyatyan, Natalya D.","Concomitant polymorphic forms of 3-cyclopropyl-5-(2-hydrazinylpyridin-3-yl)-1,2,4-oxadiazole","Acta Crystallographica Section C","2020","76","8","","","10.1107/S2053229620010414","","","0.71073","MoKα","","0.0909","0.0512","","","0.0997","0.1194","","","","","","0.99","","","","has coordinates,has Fobs","254703","2020-10-21","18:00:00",""
"2022216","11.588","0.008","11.995","0.008","20.431","0.012","80.65","0.03","89.97","0.02","89.99","0.04","2802","3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Poly[[(μ-1,3-bis(2-methyl-1H-imidazol-1-yl)benzene-κ^2^N^3^:N^3^)(μ-naphthalene-2,6-dicarboxylato-κ^2^O^2^:O^6^)zinc(II)] dimethylformamide monosolvate]","","- C29 H27 N5 O5 Zn -","- C29 H27 N5 O5 Zn -","- C116 H108 N20 O20 Zn4 -","4","2","QS3094","Chen, Ning-Ning; Zhang, Chen; Tao, Jian-Qing","A twofold interpenetrating two-dimensional zinc(II) coordination polymer: synthesis, crystal structure and physical properties","Acta Crystallographica Section C","2020","76","9","","","10.1107/S205322962001058X","","","0.71073","MoKα","","0.0548","0.0403","","","0.1067","0.1125","","","","","","1.064","","","","has coordinates,has Fobs","254856","2020-10-21","18:00:00",""
"2022217","12.5006","0.001","12.7609","0.001","15.0775","0.0016","84.538","0.008","86.265","0.007","85.919","0.007","2384","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Tetra-n-butylammonium bis[6,6'-bis(tetrazol-1-id-5-yl)-2,2'-bipyridine]iron(III) methanol hemisolvate dihydrate","","- C40.5 H54 Fe N21 O2.5 -","- C40.5 H54 Fe N21 O2.5 -","- C81 H108 Fe2 N42 O5 -","2","1","LF3118","Hao, Xiaoyun; Cao, Tong; Dou, Yong; Yang, Lu; Zhou, Zhen; Zhang, Daopeng; Hao, Hongguo","A rare octacoordinated mononuclear iron(III) spin-crossover compound: synthesis, crystal structure and magnetic properties","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010451","","","0.71073","MoKα","","0.0994","0.0685","","","0.1664","0.1905","","","","","","1.069","","","","has coordinates,has Fobs","254857","2020-10-21","18:00:00",""
"2022218","9.72506","0.00016","13.58223","0.00015","10.4099","0.00017","90","","116.071","0.002","90","","1235.11","0.04","100","2","100.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","Tetrapropylazanium 2,3,7,8-tetracarboxamido-1,4,6,9-tetraoxa-5λ^4^-boraspiro[4.4]nonane","","- C20 H40 B N5 O8 -","- C20 H40 B N5 O8 -","- C40 H80 B2 N10 O16 -","2","1","FM3065","Soecipto, Aristyo; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Williams, Ian D.","Chiral anionic layers in tartramide spiroborate salts and variable solvation for [NR~4~][B(TarNH~2~)~2~] (R = Et, Pr or Bu)","Acta Crystallographica Section C","2020","76","7","695","705","10.1107/S2053229620008384","","x-ray","1.54184","CuKα","","0.0252","0.0241","","","0.0597","0.0603","","","","","","1.035","","","","has coordinates,has Fobs","255156","2020-10-21","18:00:00",""
"2022219","10.40272","0.00013","17.5277","0.0003","30.9259","0.0004","90","","90","","90","","5638.9","0.14","100","2","100.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Tetraethylazanium 2,3,7,8-tetracarboxamido-1,4,6,9-tetraoxa-5λ^4^-boraspiro[4.4]nonane 6.375-hydrate","","- C16 H44.75 B N5 O14.375 -","- C16 H44.75 B N5 O14.375 -","- C128 H358 B8 N40 O115 -","8","2","FM3065","Soecipto, Aristyo; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Williams, Ian D.","Chiral anionic layers in tartramide spiroborate salts and variable solvation for [NR~4~][B(TarNH~2~)~2~] (R = Et, Pr or Bu)","Acta Crystallographica Section C","2020","76","7","695","705","10.1107/S2053229620008384","","x-ray","1.54184","CuKα","","0.0352","0.032","","","0.08","0.0819","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","255156","2020-10-21","18:00:00",""
"2022220","11.49802","0.00016","10.19256","0.0001","14.65365","0.00018","90","","107.916","0.0014","90","","1634.05","0.04","100","2","100.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","Tetrabutylazanium 2,3,7,8-tetracarboxamido-1,4,6,9-tetraoxa-5λ^4^-boraspiro[4.4]nonane ethanol monosolvate hemihydrate","","- C26 H55 B N5 O9.5 -","- C26 H55 B N5 O9.5 -","- C52 H110 B2 N10 O19 -","2","1","FM3065","Soecipto, Aristyo; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Williams, Ian D.","Chiral anionic layers in tartramide spiroborate salts and variable solvation for [NR~4~][B(TarNH~2~)~2~] (R = Et, Pr or Bu)","Acta Crystallographica Section C","2020","76","7","695","705","10.1107/S2053229620008384","","x-ray","1.54184","CuKα","","0.0304","0.0283","","","0.0705","0.0715","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","255156","2020-10-21","18:00:00",""
"2022221","10.41666","0.00015","15.3809","0.0002","18.0053","0.0003","90","","90","","90","","2884.77","0.07","100","0.1","100","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Sparteinium spiroborate ethanol monosolvate","7-Aza-15-azoniatetracyclo[7.7.1.0^2,7^.0^10,15^]heptadecane 2,3,7,8-tetracarboxamido-1,4,6,9-tetraoxa-5λ^4^-boraspiro[4.4]nonane ethanol monosolvate","","- C25 H45 B N6 O9 -","- C25 H45 B N6 O9 -","- C100 H180 B4 N24 O36 -","4","1","FM3065","Soecipto, Aristyo; Wong, Lawrence W.-Y.; Sung, Herman H.-Y.; Williams, Ian D.","Chiral anionic layers in tartramide spiroborate salts and variable solvation for [NR~4~][B(TarNH~2~)~2~] (R = Et, Pr or Bu)","Acta Crystallographica Section C","2020","76","7","695","705","10.1107/S2053229620008384","","x-ray","1.54184","CuKα","","0.0276","0.0258","","","0.0669","0.0678","","","","","","1.038","","","","has coordinates,has Fobs","255156","2020-10-21","18:00:00",""
"2022222","10.2725","0.0004","12.254","0.0006","12.7472","0.0006","109.923","0.002","105.202","0.002","94.953","0.002","1428.23","0.12","103.58","","103.58","","","","","","","","","6","P -1","-P 1","2","","{10,20-Bis[2,6-bis(octyloxy)phenyl]-5,15-dibromoporphinato}copper(II)","","- C64 H82 Br2 Cu N4 O4 -","- C64 H82 Br2 Cu N4 O4 -","- C64 H82 Br2 Cu N4 O4 -","1","0.5","YP3204","Nalaoh, Phattananawee; Bureekaew, Sareeya; Promarak, Vinich; Lindsey, Jonathan S.","Fourfold alkyl wrapping of a copper(II) porphyrin thwarts macrocycle π‒π stacking in a compact supramolecular package","Acta Crystallographica Section C","2020","76","7","647","654","10.1107/S2053229620007172","","x-ray","0.71073","MoKα","","0.0658","0.0397","","","0.0765","0.0848","","","","","","1.0405","","","","has coordinates,has Fobs","255157","2020-10-21","18:00:00",""
"2022223","10.66","0.002","12.24","0.002","14.649","0.003","109.48","0.03","107.32","0.03","98.87","0.03","1650.6","0.8","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","Poly[[diaquatris[μ~2~-1,4-bis(1H-imidazol-1-yl)benzene]bis[μ~6~-4-(2,4-dicarboxylatophenoxy)phthalato]tetracobalt(II)] hexahydrate]","","- C68 H58 Co4 N12 O26 -","- C68 H58 Co4 N12 O26 -","- C68 H58 Co4 N12 O26 -","1","0.5","DG3008","Li, Shao-Dong; Su, Feng; Zhu, Miao-Li; Lu, Li-Ping","A novel three-dimensional tetranuclear Co^II^ coordination polymer with water hexamers based on the V-shaped tetracarboxylate ligand 4-(2,4-dicarboxylatophenoxy)phthalate","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010633","","","0.71073","MoKα","","0.0496","0.0365","","","0.0866","0.0927","","","","","","1.005","","","","has coordinates,has Fobs","255205","2020-10-21","18:00:00",""
"2022224","6.756","0.004","13.108","0.008","6.385","0.004","90","","90","","90","","565.4","0.6","200","","200","","","","","","","","","3","I b a m","-I 2 2c","72","","Dibarium zinc diphosphide","","- Ba2 P2 Zn -","- Ba2 P2 Zn -","- Ba8 P8 Zn4 -","4","0.25","OV3142","Balvanz, Adam; Baranets, Sviatoslav; Bobev, Svilen","Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba~2~ZnP~2~","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010827","","","0.71073","MoKα","","0.0216","0.0177","","","0.0357","0.0366","","","","","","1.039","","","","has coordinates,has Fobs","255237","2020-10-21","18:00:00",""
"2022225","8.2595","0.0004","6.4279","0.0003","31.9064","0.0014","90","","93.674","0.002","90","","1690.47","0.14","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(E)-3-Acetyl-2-methyl-4-(4-methoxystyryl)quinoline","(E)-3-Acetyl-4-[2-(4-methoxyphenyl)ethenyl]-2-methylquinoline","","- C21 H19 N O2 -","- C21 H19 N O2 -","- C84 H76 N4 O8 -","4","1","SK3755","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.0504","0.0401","","","0.1","0.1106","","","","","","1.059","","","","has coordinates,has Fobs","255313","2020-10-21","18:00:00",""
"2022226","8.0849","0.0003","6.6692","0.0002","31.1063","0.001","90","","95.005","0.001","90","","1670.85","0.1","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-3-Acetyl-4-(4-bromostyryl)-2-methylquinoline","(E)-3-Acetyl-4-[2-(4-bromophenyl)ethenyl]-2-methylquinoline","","- C20 H16 Br N O -","- C20 H16 Br N O -","- C80 H64 Br4 N4 O4 -","4","1","SK3755","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.0345","0.0296","","","0.0704","0.0734","","","","","","1.027","","","","has coordinates,has Fobs","255313","2020-10-21","18:00:00",""
"2022227","8.0822","0.0004","6.6567","0.0004","32.1024","0.0017","90","","90.576","0.002","90","","1727.05","0.16","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-3-Acetyl-2-methyl-4-[4-(trifluoromethyl)styryl]quinoline","(E)-3-Acetyl-2-methyl-4-{2-[4-(trifluoromethyl)phenyl]ethenyl}quinoline","","- C21 H16 F3 N O -","- C21 H16 F3 N O -","- C84 H64 F12 N4 O4 -","4","1","SK3755","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.0501","0.0413","","","0.0959","0.1008","","","","","","1.04","","","","has coordinates,has Fobs","255313","2020-10-21","18:00:00",""
"2022228","9.5301","0.0008","10.3513","0.0008","10.3621","0.0008","65.374","0.003","86.583","0.003","76.376","0.003","902.23","0.13","100","2","100","2","","","","","","","","4","P -1","-P 1","2","Ethyl (E)-2-methyl-4-(4-methoxystyryl)quinoline-3-carboxylate","Ethyl (E)-4-[2-(4-methoxyphenyl)ethenyl]-2-methylquinoline-3-carboxylate","","- C22 H21 N O3 -","- C22 H21 N O3 -","- C44 H42 N2 O6 -","2","1","SK3755","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.0641","0.052","","","0.12","0.1278","","","","","","1.068","","","","has coordinates,has Fobs","255313","2020-10-21","18:00:00",""
"2022229","9.5709","0.0006","10.6119","0.0007","18.2074","0.001","90","","90.939","0.002","90","","1849","0.2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Ethyl (E)-4-(4-bromostyryl)-2-methylquinoline-3-carboxylate","Ethyl (E)-4-[2-(4-bromophenyl)ethenyl]-2-methylquinoline-3-carboxylate","","- C21 H18 Br N O2 -","- C21 H18 Br N O2 -","- C84 H72 Br4 N4 O8 -","4","1","SK3755","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.0277","0.0223","","","0.0532","0.0558","","","","","","1.021","","","","has coordinates,has Fobs","255313","2020-10-21","18:00:00",""
"2022230","8.7465","0.001","9.9436","0.0011","11.1116","0.0011","105.446","0.004","99.763","0.004","97.204","0.004","903.08","0.17","100","2","100","2","","","","","","","","5","P -1","-P 1","2","Ethyl (E)-2-methyl-4-[4-(trifluoromethyl)styryl]quinoline-3-carboxylate","Ethyl (E)-2-methyl-4-{2-[4-(trifluoromethyl)phenyl]ethenyl}quinoline-3-carboxylate","","- C22 H18 F3 N O2 -","- C22 H18 F3 N O2 -","- C44 H36 F6 N2 O4 -","2","1","SK3755","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.0571","0.0439","","","0.106","0.1204","","","","","","1.053","","","","has coordinates,has Fobs","255313","2020-10-21","18:00:00",""
"2022231","13.273","0.0016","14.8012","0.0016","20.137","0.002","90","","90","","90","","3956","0.8","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(E)-3-benzoyl-2-methyl-4-(3-methylstyryl)quinoline","","- C26 H21 N O -","- C26 H21 N O -","- C208 H168 N8 O8 -","8","1","","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.144","0.1172","","","0.1909","0.2005","","","","","","1.303","","","","has coordinates","255314","2020-10-21","18:00:00",""
"2022232","10.8168","0.0006","17.3361","0.001","12.8892","0.0006","90","","114.132","0.002","90","","2205.8","0.2","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(E)-1-(2-Methyl-4-((E)-4-methylstyryl)quinolin-3-yl)-3- phenyl-prop-2-en-1-one","","- C28 H23 N O -","- C28 H23 N O -","- C112 H92 N4 O4 -","4","1","","Rodríguez, Diego; Guerrero, Sergio Andrés; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","4-Styrylquinolines from cyclocondensation reactions between (2-aminophenyl)chalcones and 1,3-diketones: crystal structures and regiochemistry","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010803","","","0.71073","MoKα","","0.0547","0.0439","","","0.1043","0.1103","","","","","","1.015","","","","has coordinates","255314","2020-10-21","18:00:00",""
"2022233","3.8598","0.0004","11.7229","0.001","27.679","0.002","90","","93.255","0.009","90","","1250.4","0.19","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(5-Bromo-3-hydroxybenzofuran-2-yl)(4-fluorophenyl)methanone","","- C15 H8 Br F O3 -","- C15 H8 Br F O3 -","- C60 H32 Br4 F4 O12 -","4","1","SK3753","Cong, Nguyen Tien; Trang, Huynh Thi Xuan; Dung, Pham Duc; Phuong, Tran Hoang; Trung, Vu Quoc; Dat, Nguyen Dang; Anh, Dang Thi Tuyet; Tuyen, Nguyen Van; Van Meervelt, Luc","Synthesis, structure and in vitro cytotoxicity testing of some 2-aroylbenzofuran-3-ols","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011018","","x-ray","0.71073","MoKα","","0.0699","0.0452","","","0.0883","0.0972","","","","","","1.074","","","","has coordinates,has Fobs","255315","2020-10-21","18:00:00",""
"2022234","26.4034","0.001","3.9818","0.0001","26.2773","0.001","90","","104.605","0.004","90","","2673.35","0.17","294","2","294","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(5-Bromo-3-hydroxybenzofuran-2-yl)(4-chlorophenyl)methanone","","- C15 H8 Br Cl O3 -","- C15 H8 Br Cl O3 -","- C120 H64 Br8 Cl8 O24 -","8","2","SK3753","Cong, Nguyen Tien; Trang, Huynh Thi Xuan; Dung, Pham Duc; Phuong, Tran Hoang; Trung, Vu Quoc; Dat, Nguyen Dang; Anh, Dang Thi Tuyet; Tuyen, Nguyen Van; Van Meervelt, Luc","Synthesis, structure and in vitro cytotoxicity testing of some 2-aroylbenzofuran-3-ols","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011018","","x-ray","0.71073","MoKα","","0.1049","0.0516","","","0.0856","0.1016","","","","","","1.012","","","","has coordinates,has Fobs","255315","2020-10-21","18:00:00",""
"2022235","7.0725","0.0004","7.0884","0.0005","14.6069","0.0008","92.23","0.005","103.091","0.005","101.219","0.006","696.98","0.08","294","2","294.15","","","","","","","","","4","P -1","-P 1","2","","(5-Bromo-3-hydroxybenzofuran-2-yl)(4-bromophenyl)methanone","","- C15 H8 Br2 O3 -","- C15 H8 Br2 O3 -","- C30 H16 Br4 O6 -","2","1","SK3753","Cong, Nguyen Tien; Trang, Huynh Thi Xuan; Dung, Pham Duc; Phuong, Tran Hoang; Trung, Vu Quoc; Dat, Nguyen Dang; Anh, Dang Thi Tuyet; Tuyen, Nguyen Van; Van Meervelt, Luc","Synthesis, structure and in vitro cytotoxicity testing of some 2-aroylbenzofuran-3-ols","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011018","","x-ray","0.71073","MoKα","","0.0798","0.0462","","","0.0959","0.1093","","","","","","1.035","","","","has coordinates,has Fobs","255315","2020-10-21","18:00:00",""
"2022236","26.4214","0.0008","4.76309","0.00013","46.6213","0.0014","90","","106.034","0.003","90","","5638.9","0.3","293","2","293","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","(4-Bromophenyl)(3-hydroxy-5-iodobenzofuran-2-yl)methanone","","- C15 H8 Br I O3 -","- C15 H8 Br I O3 -","- C240 H128 Br16 I16 O48 -","16","2","SK3753","Cong, Nguyen Tien; Trang, Huynh Thi Xuan; Dung, Pham Duc; Phuong, Tran Hoang; Trung, Vu Quoc; Dat, Nguyen Dang; Anh, Dang Thi Tuyet; Tuyen, Nguyen Van; Van Meervelt, Luc","Synthesis, structure and in vitro cytotoxicity testing of some 2-aroylbenzofuran-3-ols","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011018","","x-ray","0.71073","MoKα","","0.0653","0.0481","","","0.1132","0.1231","","","","","","1.067","","","","has coordinates,has Fobs","255315","2020-10-21","18:00:00",""
"2022237","5.4364","0.001","5.6202","0.0011","15.844","0.003","83.623","0.003","87.617","0.003","86.146","0.003","479.72","0.16","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate","","- C5 H12 N10 O -","- C5 H12 N10 O -","- C10 H24 N20 O2 -","2","1","QS3093","Yan, Biao; Li, Hongya; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun","Crystal structure, thermal behaviour and detonation characterization of bis(4,5-diamino-1,2,4-triazol-3-yl)methane monohydrate","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011080","","","0.71073","MoKα","","0.039","0.0351","","","0.0877","0.0915","","","","","","1.035","","","","has coordinates,has Fobs","255340","2020-10-21","18:00:00",""
"2022238","17.6719","0.0008","25.7296","0.0012","6.8887","0.0003","90","","90","","90","","3132.2","0.2","100","2","100","2","","","","","","","","6","I b a 2","I 2 -2c","45","","7-Nitro-2-(piperidine-1-carbonyl)-5-(trifluoromethyl)benzo[d]isothiazol-3(2H)-one 1-oxide","","- C14 H12 F3 N3 O5 S -","- C14 H12 F3 N3 O5 S -","- C112 H96 F24 N24 O40 S8 -","8","1","EP3008","Eckhardt, Tamira; Goddard, Richard; Lehmann, Christoph; Richter, Adrian; Sahile, Henok Asfaw; Liu, Rui; Tiwari, Rohit; Oliver, Allen G.; Miller, Marvin J.; Seidel, Rüdiger W.; Imming, Peter","Crystallographic evidence for unintended benzisothiazolinone 1-oxide formation from benzothiazinones through oxidation","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010931","","","1.54178","CuKα","","0.0983","0.0591","","","0.1292","0.1703","","","","","","1.083","","","","has coordinates,has Fobs","255584","2020-10-21","18:00:00",""
"2022239","8.8165","0.0002","16.1649","0.0004","13.4246","0.0003","90","","90.0022","0.0012","90","","1913.25","0.08","120","2","120","2","","","","","","","","6","P 1 21 1","P 2yb","4","","2-[(S)-2-Methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl]-7-nitro-5-(trifluoromethyl)benzo[d]isothiazol-3(2H)-one 1-oxide","","- C17 H16 F3 N3 O7 S -","- C17 H16 F3 N3 O7 S -","- C68 H64 F12 N12 O28 S4 -","4","2","EP3008","Eckhardt, Tamira; Goddard, Richard; Lehmann, Christoph; Richter, Adrian; Sahile, Henok Asfaw; Liu, Rui; Tiwari, Rohit; Oliver, Allen G.; Miller, Marvin J.; Seidel, Rüdiger W.; Imming, Peter","Crystallographic evidence for unintended benzisothiazolinone 1-oxide formation from benzothiazinones through oxidation","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620010931","","","1.54178","CuKα","","0.0348","0.0328","","","0.0807","0.0827","","","","","","1.04","","","","has coordinates,has Fobs","255584","2020-10-21","18:00:00",""
"2022240","14.5681","0.0006","19.477","0.0008","17.8029","0.0007","90","","109.21","0.001","90","","4770.2","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(2,2'-bipyridine)di-μ~3~-hydroxido-hexakis(μ-2-propylpentanoato)bis(2-propylpentanoato)pentazinc(II)","","- C84 H138 N4 O18 Zn5 -","- C84 H138 N4 O18 Zn5 -","- C168 H276 N8 O36 Zn10 -","2","0.5","VP3007","Abu Ali, Hijazi; Darawsheh, Mohanad","Combining valproate and bipyridyl ligands to construct a 0D core-shell Zn~5~(μ~3~-OH)~2~ cluster and a 2D layered coordination network with a [Zn~3~(μ~3~-OH)]~2~ SBU","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011262","","","0.71073","MoKα","","0.0688","0.0495","","","0.1252","0.1366","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","255585","2020-10-21","18:00:00",""
"2022241","15.3595","0.001","24.8498","0.0016","16.6739","0.0011","90","","106.631","0.001","90","","6097.9","0.7","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[bis(μ-4,4'-bipyridine)di-μ~3~-hydroxido-octakis(μ-2-propylpentanoato)bis(2-propylpentanoato)hexazinc(II)] dimethylformamide disolvate]","","- C106 H182 N6 O24 Zn6 -","- C106 H182 N6 O24 Zn6 -","- C212 H364 N12 O48 Zn12 -","2","0.5","VP3007","Abu Ali, Hijazi; Darawsheh, Mohanad","Combining valproate and bipyridyl ligands to construct a 0D core-shell Zn~5~(μ~3~-OH)~2~ cluster and a 2D layered coordination network with a [Zn~3~(μ~3~-OH)]~2~ SBU","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011262","","","0.71073","MoKα","","0.0558","0.0422","","","0.0988","0.1053","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","255585","2020-10-21","18:00:00",""
"2022242","26.26089","0.00017","12.39989","0.00008","29.17764","0.00019","90","","90","","90","","9501.18","0.11","149.7","0.8","149.7","0.8","","","","","","","","6","P b c a","-P 2ac 2ab","61","","(N,N-Dibutyldithiocarbamato-κ^2^S,S')[tris(3,5-diphenylpyrazol-1-yl-κN^2^)hydroborato]cobalt(II)","","- C54 H52 B Co N7 S2 -","- C54 H52 B Co N7 S2 -","- C432 H416 B8 Co8 N56 S16 -","8","1","YP3208","Songkerdthong, Jetnipat; Harding, Phimphaka; Harding, David J.","Conformational polymorphism in a cobalt(II) dithiocarbamate complex","Acta Crystallographica Section C","2020","76","9","","","10.1107/S205322962001164X","","x-ray","1.54184","CuKα","","0.0403","0.0356","","","0.0893","0.092","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","255738","2020-10-21","18:00:00",""
"2022243","11.69503","0.0001","15.27162","0.00013","15.43643","0.00016","117.441","0.0009","100.791","0.0008","94.2199","0.0007","2362.76","0.04","150.01","0.1","150.01","0.1","","","","","","","","6","P -1","-P 1","2","","(N,N-Dibutyldithiocarbamato-κ^2^S,S')[tris(3,5-diphenylpyrazol-1-yl-κN^2^)hydroborato]cobalt(II)","","- C54 H52 B Co N7 S2 -","- C54 H52 B Co N7 S2 -","- C108 H104 B2 Co2 N14 S4 -","2","1","YP3208","Songkerdthong, Jetnipat; Harding, Phimphaka; Harding, David J.","Conformational polymorphism in a cobalt(II) dithiocarbamate complex","Acta Crystallographica Section C","2020","76","9","","","10.1107/S205322962001164X","","x-ray","1.54184","CuKα","","0.0364","0.0348","","","0.0918","0.0928","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","255738","2020-10-21","18:00:00",""
"2022244","7.366","0.0004","12.8932","0.0006","14.9661","0.0007","90","","90","","90","","1421.35","0.12","298.15","","298.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(4aS,5R,8aR,9aS)-9a-Hydroxy-3,4a,5-trimethyl-2,4,4a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-2,8-dione","","- C15 H20 O4 -","- C15 H20 O4 -","- C60 H80 O16 -","4","1","YP3206","Arancibia, Luz; Naspi, Mariana; Pucci, Graciela; Rodriguez, Maricel; Di Salvo, Florencia","Revisiting the absolute chirality and polymorphism of (‒)-Istanbulin A","Acta Crystallographica Section C","2020","76","9","","","10.1107/S2053229620011493","","x-ray","1.54184","CuKα","","0.0719","0.0519","","","0.1252","0.1505","","","","","","1.08","","","","has coordinates,has Fobs","255739","2020-10-21","18:00:00",""
"2022245","4.5999","0.0005","10.2684","0.001","18.711","0.002","90","","90","","90","","883.79","0.16","210","2","210","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(E)-2-{[(Isoxazol-3-yl)imino]methyl}phenol","","- C10 H8 N2 O2 -","- C10 H8 N2 O2 -","- C40 H32 N8 O8 -","4","1","WV3001","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Synthesis and structures of three isoxazole-containing Schiff bases","Acta Crystallographica Section C","2020","76","9","927","931","10.1107/S2053229620010530","","x-ray","0.71073","MoKα","","0.0378","0.0321","","","0.0798","0.0831","","","","","","1.078","","","","has coordinates,has Fobs","255750","2020-10-21","18:00:00",""
"2022246","20.5584","0.0007","10.0468","0.0004","4.6417","0.0002","90","","90","","90","","958.73","0.07","120","2","120","2","","","","","","","","4","P n a 21","P 2c -2n","33","N-(salicylidene)-3-amino-5-methyl-isoxazole","(E)-2-{[(5-Methylisoxazol-3-yl)imino]methyl}phenol","","- C11 H10 N2 O2 -","- C11 H10 N2 O2 -","- C44 H40 N8 O8 -","4","1","WV3001","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Synthesis and structures of three isoxazole-containing Schiff bases","Acta Crystallographica Section C","2020","76","9","927","931","10.1107/S2053229620010530","","","0.71073","MoKα","","0.0428","0.0365","","","0.0775","0.0808","","","","","","1.05","","","","has coordinates,has Fobs","255750","2020-10-21","18:00:00",""
"2022247","10.8955","0.0005","10.9571","0.0004","14.8329","0.0006","82.335","0.003","88.326","0.004","75.178","0.003","1696.56","0.12","120","2","120","2","","","","","","","","4","P -1","-P 1","2","N-(3,5-ditertbutylsalicylidene)-3-aminoisoxazole","(E)-2,4-Di-tert-butyl-6-{[(isoxazol-3-yl)imino]methyl}phenol","","- C18 H24 N2 O2 -","- C18 H24 N2 O2 -","- C72 H96 N8 O8 -","4","2","WV3001","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","Synthesis and structures of three isoxazole-containing Schiff bases","Acta Crystallographica Section C","2020","76","9","927","931","10.1107/S2053229620010530","","","0.71073","MoKα","","0.0744","0.0492","","","0.105","0.1192","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","255750","2020-10-21","18:00:00",""
"2022248","13.337","0.004","13.337","","13.337","","90","","90","","90","","2372.3","0.7","200","2","200","2","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Bi In0.14 Li2.56 -","- Bi In0.14425 Li2.56325 -","- Bi32 In4.616 Li82.024 -","32","0.166667","FN3334","Ovchinnikov, Alexander; Bobev, Svilen","Electronic stabilization by occupational disorder in the ternary bismuthide Li~3 -~ ~x~~-~~y~In~x~Bi (x ≃0.14, y ≃0.29)","Acta Crystallographica, Section C","2020","76","6","585","590","10.1107/S2053229620006439","","","0.71073","MoKα","","0.0345","0.024","","","0.0495","0.0534","","","","","","1.063","","","","has coordinates","256206","2020-10-21","18:00:00",""
"2022249","7.9269","0.0006","11.3939","0.0008","13.6589","0.0008","78.61","0.005","81.339","0.006","70.031","0.006","1132.01","0.14","289","2","289","2","","","","","","","","5","P -1","-P 1","2","","Poly[(μ-4,4'-bipyridine-κ^2^N:N'){μ-4-[(4-carboxybenzyloxy)methyl]benzoato-κO}silver(I)](Ag—Ag)","","- C26 H21 Ag N2 O5 -","- C26 H21 Ag N2 O5 -","- C52 H42 Ag2 N4 O10 -","2","1","DG3009","Chen, Zhao; Zhang, Zilong; Zhang, Chong; Xiao, Yu","A new ladder-type silver(I) coordination polymer with 4,4'-bipyridine and 4-[(4-carboxybenzyloxy)methyl]benzoate ligands: synthesis, crystal structure, fluorescence properties and Hirshfeld surface analysis","Acta Crystallographica Section C","2020","76","10","952","957","10.1107/S2053229620011882","","","0.71073","MoKα","","0.0979","0.0512","","","0.0898","0.1151","","","","","","0.999","","","","has coordinates,has disorder,has Fobs","259026","2020-11-06","23:56:04",""
"2022250","9.9167","0.0005","6.9587","0.0005","23.2803","0.0015","90","","96.988","0.006","90","","1594.58","0.17","295","2","295","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","Combretastatin A-4","2-Methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol","","- C18 H20 O5 -","- C18 H20 O5 -","- C72 H80 O20 -","4","1","VP3009","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Buśko, Daria; Kubicki, Maciej","Two new polymorphic forms of combretastatin A-4, an antitumour agent","Acta Crystallographica Section C","2020","76","10","958","964","10.1107/S205322962001236X","","x-ray","0.71073","MoKα","","0.0978","0.0471","","","0.0869","0.1075","","","","","","0.998","","","","has coordinates,has Fobs","259025","2020-11-06","23:55:56",""
"2022251","25.9293","0.0007","8.8657","0.0003","14.3503","0.0005","90","","90","","90","","3298.87","0.18","295","2","295","2","","","","","","","","3","P c a 21","P 2c -2ac","29","Combretastatin A-4","2-Methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol","","- C18 H20 O5 -","- C18 H20 O5 -","- C144 H160 O40 -","8","2","VP3009","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Buśko, Daria; Kubicki, Maciej","Two new polymorphic forms of combretastatin A-4, an antitumour agent","Acta Crystallographica Section C","2020","76","10","958","964","10.1107/S205322962001236X","","x-ray","0.71073","MoKα","","0.0517","0.0381","","","0.0857","0.0929","","","","","","1.042","","","","has coordinates,has Fobs","259025","2020-11-06","23:55:56",""
"2022252","7.7416","0.0016","8.9487","0.0018","17.168","0.003","90","","90","","90","","1189.4","0.4","296","2","296","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","Methylenebis(5-amino-1,2,4-triazol-4-ium) dinitrate","","- C5 H10 N10 O6 -","- C5 H10 N10 O6 -","- C20 H40 N40 O24 -","4","0.5","WP3010","Li, Hongya; Yan, Biao; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun","Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate","Acta Crystallographica Section C","2020","76","10","965","971","10.1107/S2053229620012516","","","0.71073","MoKα","","0.0435","0.0359","","","0.0964","0.1029","","","","","","1.035","","","","has coordinates,has Fobs","259027","2020-11-06","23:56:11",""
"2022253","21.2141","0.0009","5.537","0.0003","15.3045","0.0008","90","","90.31","0.002","90","","1797.68","0.16","130","2","130","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Poly[di-μ-aqua-diaqua(μ~4~-azobenzene-3,3'-disulfonato)disodium(I)]","Poly[di-μ-aqua-diaqua[μ~4~-3,3'-(diazane-1,2-diyl)bis(benzenesulfonato)]disodium(I)]","","- C12 H16 N2 Na2 O10 S2 -","- C12 H16 N2 Na2 O10 S2 -","- C48 H64 N8 Na8 O40 S8 -","4","0.5","YF3208","Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.","Structures of five salt forms of disulfonated monoazo dyes","Acta Crystallographica Section C","2020","76","10","972","981","10.1107/S2053229620012735","","","0.71073","MoKα","","0.0599","0.0379","","","0.0824","0.0904","","","","","","1.039","","","","has coordinates,has Fobs","259028","2020-11-06","23:56:24",""
"2022254","6.3875","0.0002","6.747","0.0002","11.303","0.0005","94.289","0.002","103.16","0.002","108.456","0.002","444.21","0.03","123","2","123","2","","","","","","","","6","P -1","-P 1","2","catena-Poly[[tetraaquacalcium(II)]-μ-azobenzene-3,3'-disulfonato]","catena-Poly[[tetraaquacalcium(II)]-μ-3,3'-(diazane-1,2-diyl)bis(benzenesulfonato)]","","- C12 H16 Ca N2 O10 S2 -","- C12 H16 Ca N2 O10 S2 -","- C12 H16 Ca N2 O10 S2 -","1","0.5","YF3208","Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.","Structures of five salt forms of disulfonated monoazo dyes","Acta Crystallographica Section C","2020","76","10","972","981","10.1107/S2053229620012735","","","0.71073","MoKα","","0.0344","0.027","","","0.0654","0.0695","","","","","","1.05","","","","has coordinates,has Fobs","259028","2020-11-06","23:56:24",""
"2022255","13.9454","0.0018","19.517","0.003","6.9014","0.0009","90","","93.838","0.002","90","","1874.2","0.4","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","catena-Poly[[[diaquacalcium(II)]-μ-2-(4-amino-3-sulfonatophenyl)-\ 1-(4-sulfonatophenyl)diazenium] dihydrate]","","- C12 H18 N3 Na O10 S2 -","- C12 H18 N3 Na O10 S2 -","- C48 H72 N12 Na4 O40 S8 -","4","1","YF3208","Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.","Structures of five salt forms of disulfonated monoazo dyes","Acta Crystallographica Section C","2020","76","10","972","981","10.1107/S2053229620012735","","","0.6775","synchrotron","","0.0559","0.0397","","","0.0994","0.1073","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","259028","2020-11-06","23:56:24",""
"2022256","36.896","0.003","6.7806","0.0004","17.914","0.0012","90","","111.178","0.009","90","","4179","0.6","123","2","123","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Hexaaquamagnesium bis{2-(4-amino-3-sulfonatophenyl)-1-(4-sulfonatophenyl)diazenium} octahydrate","","- C24 H48 Mg N6 O26 S4 -","- C24 H47.9988 Mg N6 O26 S4 -","- C96 H191.995 Mg4 N24 O104 S16 -","4","0.5","YF3208","Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.","Structures of five salt forms of disulfonated monoazo dyes","Acta Crystallographica Section C","2020","76","10","972","981","10.1107/S2053229620012735","","","1.5418","CuKα","","0.0645","0.0503","","","0.1281","0.1429","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","259028","2020-11-06","23:56:24",""
"2022257","7.1293","0.0004","18.8368","0.0011","34.752","0.002","90","","90","","90","","4667","0.5","123","2","123","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","Poly[(μ~2~-4-amino-2-methyl-5-methoxyazobenzene-2',4'-disulfonato)di-μ-aqua-diaquabarium(II)] dihydrate]","Poly[[{μ~2~-4-[2-(4-amino-2-methyl-5-methoxyphenyl)diazen-1-yl]benzene-1,3-disulfonato}di-μ-aqua-diaquabarium(II)] dihydrate]","","- C14 H25 Ba N3 O13 S2 -","- C14 H25 Ba N3 O13 S2 -","- C112 H200 Ba8 N24 O104 S16 -","8","1","YF3208","Gardner, Heather C.; Kennedy, Alan R.; McCarney, Karen M.; Staunton, Edward; Stewart, Heather; Teat, Simon J.","Structures of five salt forms of disulfonated monoazo dyes","Acta Crystallographica Section C","2020","76","10","972","981","10.1107/S2053229620012735","","","0.71073","MoKα","","0.0621","0.042","","","0.0877","0.0957","","","","","","1.146","","","","has coordinates,has Fobs","259028","2020-11-06","23:56:24",""
"2022258","12.3766","0.0003","10.7745","0.0002","9.205","0.0002","90","","104.777","0.002","90","","1186.9","0.05","130","1","130","1","","","","","","","","4","C 1 c 1","C -2yc","9","","2,2'-Disulfanediylbis(pyrimidine-4,6-diamine)","","- C8 H10 N8 S2 -","- C8 H10 N8 S2 -","- C32 H40 N32 S8 -","4","1","ZO3006","Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej","When solvent becomes reactant: a study of 6-aminothiocytosine derivatives","Acta Crystallographica Section C","2020","76","10","992","999","10.1107/S2053229620012504","","x-ray","1.54184","CuKα","","0.0225","0.0223","","","0.059","0.0591","","","","","","1.073","","","","has coordinates,has Fobs","256848","2020-10-21","18:00:00",""
"2022259","36.9868","0.001","15.5842","0.0004","4.2131","0.0001","90","","90","","90","","2428.47","0.11","130","1","130","1","","","","","","","","4","F d d 2","F 2 -2d","43","","2,2'-[Methanediylbis(sulfanediyl)]bis(pyrimidine-4,6-diamine)","","- C9 H12 N8 S2 -","- C9 H12 N8 S2 -","- C72 H96 N64 S16 -","8","0.5","ZO3006","Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej","When solvent becomes reactant: a study of 6-aminothiocytosine derivatives","Acta Crystallographica Section C","2020","76","10","992","999","10.1107/S2053229620012504","","x-ray","1.54184","CuKα","","0.0232","0.0228","","","0.062","0.0622","","","","","","1.057","","","","has coordinates,has Fobs","256848","2020-10-21","18:00:00",""
"2022260","8.6783","0.0004","9.1691","0.0006","11.4391","0.0006","90","","97.846","0.004","90","","901.71","0.09","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-[(Methoxymethyl)sulfanyl]pyrimidine-4,6-diamine","","- C6 H10 N4 O S -","- C6 H10 N4 O S -","- C24 H40 N16 O4 S4 -","4","1","ZO3006","Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej","When solvent becomes reactant: a study of 6-aminothiocytosine derivatives","Acta Crystallographica Section C","2020","76","10","992","999","10.1107/S2053229620012504","","","0.71073","MoKα","","0.0754","0.0501","","","0.1133","0.1314","","","","","","1.028","","","","has coordinates,has Fobs","256848","2020-10-21","18:00:00",""
"2022261","6.9631","0.0008","8.035","0.001","8.0886","0.001","103.021","0.01","111.568","0.011","106.007","0.01","376.56","0.1","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","Poly[(μ-4,6-diaminopyrimidine-2-sulfinato)potassium(I)]","","- C4 H5 K N4 O2 S -","- C4 H5 K N4 O2 S -","- C8 H10 K2 N8 O4 S2 -","2","1","ZO3006","Grześkiewicz, Anita M.; Ostrowska, Agata; Borzylo, Dmytro; Kubicki, Maciej","When solvent becomes reactant: a study of 6-aminothiocytosine derivatives","Acta Crystallographica Section C","2020","76","10","992","999","10.1107/S2053229620012504","","x-ray","0.71073","MoKα","","0.0388","0.0329","","","0.0852","0.0896","","","","","","1.081","","","","has coordinates,has Fobs","256848","2020-10-21","18:00:00",""
"2022262","7.4469","0.0002","27.9271","0.0011","14.3092","0.0005","90","","90","","90","","2975.89","0.18","147","2","147","2","","","","","","","","6","C 2 2 21","C 2c 2","20","","Dichlorido[(E)-4-nitro-N-(pyridin-2-ylmethylidene)aniline]platinum(II) acetonitrile hemisolvate","","- C13 H10.5 Cl2 N3.5 O2 Pt -","- C13 H10.5 Cl2 N3.5 O2 Pt -","- C104 H84 Cl16 N28 O16 Pt8 -","8","1","DV3003","Khalaj, Mehdi; Olyaei, Abolfazl; Sadeghpour, Mahdieh; Lalegani, Arash; Lipkowski, Janusz; Lough, Alan J.","Platinum(II) complex with 4-nitro-N-(pyridin-2-ylmethylidene)aniline: synthesis, characterization, crystal structure and antioxidant activity","Acta Crystallographica Section C","2020","76","11","","","10.1107/S205322962001308X","","","0.71073","MoKα","","0.0598","0.0394","","","0.0622","0.0687","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","258296","2020-10-21","18:00:00",""
"2022263","9.0047","0.0008","16.5608","0.0017","19.4709","0.0018","90","","107.493","0.004","90","","2769.3","0.5","153","2","153","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[[μ~2~-1,4-bis(1H-benzimidazol-1-yl)butane](μ~2~-heptanedioato)cadmium(II)] tetrahydrate]","","- C25 H36 Cd N4 O8 -","- C25 H36 Cd N4 O8 -","- C100 H144 Cd4 N16 O32 -","4","1","SK3754","Zhao, Fang-Hua; Li, Shi-Yao; Guo, Wen-Yu; Zhao, Zi-Hao; Guo, Xiao-Wen; Li, Yu-Shuo; Fan, Sheng-Qing; Li, Zhong-Lin","Two new Cd^II^ MOFs of 1,4-bis(1H-benzimidazol-1-yl)butane and flexible dicarboxylate ligands: luminescence sensing towards Fe^3+^","Acta Crystallographica Section C","2020","76","11","","","10.1107/S2053229620013698","","","0.71073","MoKα","","0.0801","0.0512","","","0.0812","0.0915","","","","","","1.106","","","","has coordinates,has Fobs","258572","2020-10-23","04:34:42",""
"2022264","8.2423","0.0006","10.6568","0.0007","12.4175","0.001","105.466","0.004","92.7","0.004","103.416","0.004","1015.6","0.13","153","2","153","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaqua[μ~2~-1,4-bis(1H-benzimidazol-1-yl)butane](μ~4~-decanedioato)(2̃~-decanedioato)dicadmium(II)]","","- C19 H27 Cd N2 O5 -","- C19 H27 Cd N2 O5 -","- C38 H54 Cd2 N4 O10 -","2","1","SK3754","Zhao, Fang-Hua; Li, Shi-Yao; Guo, Wen-Yu; Zhao, Zi-Hao; Guo, Xiao-Wen; Li, Yu-Shuo; Fan, Sheng-Qing; Li, Zhong-Lin","Two new Cd^II^ MOFs of 1,4-bis(1H-benzimidazol-1-yl)butane and flexible dicarboxylate ligands: luminescence sensing towards Fe^3+^","Acta Crystallographica Section C","2020","76","11","","","10.1107/S2053229620013698","","","0.71073","MoKα","","0.0575","0.0384","","","0.0805","0.0879","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","258572","2020-10-23","04:34:44",""
"2022265","11.1584","0.0008","13.6425","0.0014","36.061","0.004","90","","90","","90","","5489.5","0.9","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Bedaquline","1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)- 2-(naphthalen-1-yl)-1-phenylbutan-2-ol","","- C32 H31 Br N2 O2 -","- C32 H31 Br N2 O2 -","- C256 H248 Br8 N16 O16 -","8","2","OV3143","Okezue, Mercy; Smith, Daniel; Zeller, Matthias; Byrn, Stephen R.; Smith, Pamela; Bogandowich-Knipp, Susan; Purcell, Dale K.; Clase, Kari L.","Crystal structures of salts of bedaquiline","Acta Crystallographica Section C","2020","76","11","","","10.1107/S2053229620013455","","","0.71073","MoKα","","0.0836","0.0441","","","0.0985","0.1111","","","","","","1.027","","","","has coordinates,has Fobs","258573","2020-10-23","04:36:22",""
"2022266","16.4556","0.0006","10.3205","0.0003","20.1636","0.0008","90","","109.183","0.0015","90","","3234.2","0.2","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Bedaqulinium 3-carboxyprop-2-enoate","[4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate","","- C36 H35 Br N2 O6 -","- C36 H35 Br N2 O6 -","- C144 H140 Br4 N8 O24 -","4","2","OV3143","Okezue, Mercy; Smith, Daniel; Zeller, Matthias; Byrn, Stephen R.; Smith, Pamela; Bogandowich-Knipp, Susan; Purcell, Dale K.; Clase, Kari L.","Crystal structures of salts of bedaquiline","Acta Crystallographica Section C","2020","76","11","","","10.1107/S2053229620013455","","","0.71073","MoKα","","0.0664","0.0431","","","0.1067","0.1174","","","","","","1.057","","","","has coordinates,has Fobs","258573","2020-10-23","04:36:26",""
"2022267","4.3606","0.0006","10.82","0.002","29.886","0.011","90","","90","","90","","1410.1","0.6","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3-Benzyl-6-bromo-2-methoxyquinoline","","- C17 H14 Br N O -","- C17 H14 Br N O -","- C68 H56 Br4 N4 O4 -","4","1","OV3143","Okezue, Mercy; Smith, Daniel; Zeller, Matthias; Byrn, Stephen R.; Smith, Pamela; Bogandowich-Knipp, Susan; Purcell, Dale K.; Clase, Kari L.","Crystal structures of salts of bedaquiline","Acta Crystallographica Section C","2020","76","11","","","10.1107/S2053229620013455","","","0.71073","MoKα","","0.0314","0.0234","","","0.054","0.0565","","","","","","1.051","","","","has coordinates,has Fobs","258573","2020-10-23","04:36:27",""
"2022268","12.6384","0.0005","7.9259","0.0003","17.5249","0.0008","90","","99.845","0.0017","90","","1729.63","0.12","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Bedaqulinium benzoate 1.166-hydrate","[4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium benzoate hydrate","","- C39 H39.34 Br N2 O5.17 -","- C39 H39.332 Br N2 O5.166 -","- C78 H78.664 Br2 N4 O10.332 -","2","1","OV3143","Okezue, Mercy; Smith, Daniel; Zeller, Matthias; Byrn, Stephen R.; Smith, Pamela; Bogandowich-Knipp, Susan; Purcell, Dale K.; Clase, Kari L.","Crystal structures of salts of bedaquiline","Acta Crystallographica Section C","2020","76","11","","","10.1107/S2053229620013455","","","0.71073","MoKα","","0.0509","0.0318","","","0.0671","0.0725","","","","","","1.025","","","","has coordinates,has Fobs","258573","2020-10-23","04:36:29",""
"2022269","12.8661","0.0008","8.0386","0.0005","17.4704","0.001","90","","101.093","0.003","90","","1773.12","0.19","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Bedaqulinium benzoate acetonitrile 0.742-solvate monohydrate","[4-(6-Bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium benzoate acetonitrile 0.742-solvate monohydrate","","- C40.48 H41.23 Br N2.74 O5 -","- C40.484 H41.226 Br N2.742 O5 -","- C80.968 H82.452 Br2 N5.484 O10 -","2","1","OV3143","Okezue, Mercy; Smith, Daniel; Zeller, Matthias; Byrn, Stephen R.; Smith, Pamela; Bogandowich-Knipp, Susan; Purcell, Dale K.; Clase, Kari L.","Crystal structures of salts of bedaquiline","Acta Crystallographica Section C","2020","76","11","","","10.1107/S2053229620013455","","","1.54178","CuKα","","0.0398","0.0347","","","0.0808","0.0847","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","258573","2020-10-23","04:36:31",""
"2022270","3.96521","0.00009","16.7005","0.0004","12.4252","0.0002","90","","91.185","0.002","90","","822.63","0.03","100","0.1","100.01","0.1","","","","","","","","5","P 1 21 1","P 2yb","4","","(E)-1-(2,4-Dichlorophenyl)- 3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one","","- C19 H17 Cl2 N O2 -","- C19 H17 Cl2 N O2 -","- C38 H34 Cl4 N2 O4 -","2","1","KY3199","Alsafi, Mona A.; Hughes, David L.; Said, Musa A.","First COVID-19 molecular docking with a chalcone-based compound: synthesis, single-crystal structure and Hirshfeld surface analysis study","Acta Crystallographica Section C Structural Chemistry","2020","76","12","","","10.1107/S2053229620014217","","x-ray","1.54184","CuKα","","0.0239","0.0237","","","0.0643","0.0644","","","","","","1.07","","","","has coordinates,has Fobs","258773","2020-11-06","05:08:35",""
"2022271","6.9363","0.0003","15.9791","0.0007","16.9786","0.0007","90.844","0.001","93.106","0.001","98.296","0.002","1858.93","0.14","109","2","109","2","","","","","","","","5","P -1","-P 1","2","HL-I-193-B-1","Poly[[undecaaquabis(μ-4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylato)tricalcium(II)] dihydrate]","","- C28 H32 Ca3 N4 O29 -","- C28 H32 Ca3 N4 O29 -","- C56 H64 Ca6 N8 O58 -","2","1","YO3076","Lumpe, Henning; Mayer, Peter; Daumann, Lena J.","Crystal structure of a calcium(II)‒pyrroloquinoline quinone (PQQ) complex outside a protein environment","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014278","","","0.71073","MoKα","","0.0389","0.0306","","","0.0683","0.0717","","","","","","1.04","","","","has coordinates,has Fobs","258774","2020-11-06","05:09:11",""
"2022272","8.6186","0.0007","12.25","0.001","13.5681","0.0011","90","","90","","90","","1432.5","0.2","100","0.1","100","0.1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Trichloridobis(diethyl ether)oxidomolybdenum(V)","","- C8 H20 Cl3 Mo O3 -","- C8 H20 Cl3 Mo O3 -","- C32 H80 Cl12 Mo4 O12 -","4","1","EF3009","Shaw, Thomas E.; LeMagueres, Pierre; Sattelberger, Alfred P.; Jurca, Titel","Crystal structure and Hirshfeld surface analysis of the elusive trichlorobis(diethyl ether)oxomolybdenum(V)","Acta Crystallographica Section C","2020","76","10","947","951","10.1107/S2053229620011626","","","0.71073","MoKα","","0.0362","0.0327","","","0.0678","0.0692","","","","","","1.009","","","","has coordinates,has Fobs","259015","2020-11-06","22:58:30",""
"2022273","11.071","0.002","18.892","0.004","13.115","0.003","90","","123.29","0.03","90","","2292.9","1.1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Z‒Gly‒Aib‒Gly‒Aib‒OH","N-(Benzoyloxycarbonyl)glycyl-α-aminoisobutyrylglycyl-α-aminoisobutyric acid","","- C20 H30 N4 O8 -","- C20 H30 N4 O8 -","- C80 H120 N16 O32 -","4","1","KU3268","Gessmann, Renate; Brückner, Hans; Petratos, Kyriacos","Removing the C-terminal protecting group enlarges the crystal size: Z‒(Gly‒Aib)~2~‒OH·H~2~O","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014254","","","1.54181","CuKα","","0.0394","0.0387","","","0.0998","0.1005","","","","","","1.041","","","","has coordinates,has Fobs","259056","2020-11-10","05:01:57",""
"2022274","19.3159","0.0008","15.0183","0.0005","19.6537","0.001","90","","90","","90","","5701.4","0.4","293","2","293","2","","","","","","","","5","P n n m","-P 2 2n","58","Mo6O19.H2TCPP.5H2O","5,10,15,20-Tetrakis(4-carboxyphenyl)-21H,22H,23H, \24H-porphine(2+) hexamolybdate(VI) pentahydrate","","- C48 H42 Mo6 N4 O32 -","- C48 H41 Mo6 N4 O32 -","- C192 H164 Mo24 N16 O128 -","4","0.5","ZO3009","Chen, Wen-Tong","Crystal structure and photophysical properties of a novel polyoxomolybdate porphyrin","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014461","","","0.71073","MoKα","","0.2046","0.0922","","","0.1374","0.1748","","","","","","1.007","","","","has coordinates,has Fobs","259057","2020-11-10","05:02:31",""
"2022275","11.0556","0.001","9.5218","0.0009","18.2923","0.0017","90","","100.732","0.003","90","","1891.9","0.3","298","2","298.42","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[[μ-bis(pyridin-4-yl)amine-κ^2^N:N'](μ-naphthalene-2,6-dicarboxylato-κ^2^O^2^:O^6^)zinc(II)] 0.5-hydrate]","","- C22 H16 N3 O4.5 Zn -","- C22 H16 N3 O4.5 Zn -","- C88 H64 N12 O18 Zn4 -","4","1","QF3043","Zuo, Yuxiang; Yang, Jie; Chen, Cheng; Xue, Yun-Shan; Zhang, Jun","Assembly of two novel coordination polymers by selecting ditopic or chelating auxiliary ligands with naphthalene-2,6-dicarboxylic acid: synthesis, structure and luminescence sensing","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620015260","","","0.71073","MoKα","","0.0306","0.0252","","","0.0608","0.0629","","","","","","1.079","","","","has coordinates,has Fobs","259241","2020-11-25","05:09:51",""
"2022276","11.0642","0.0004","11.1234","0.0004","11.6697","0.0004","61.912","0.001","86.182","0.001","80.602","0.001","1249.97","0.08","150","2","149.94","","","","","","","","","5","P -1","-P 1","2","","Poly[(4,4'-dimethyl-2,2'-bipyridine-κ^2^N,N')(μ-naphthalene-2,6-dicarboxylato-κ^2^O^2^:O^6^)hemi(μ-naphthalene-2,6-\# dicarboxylic acid-κ^2^O^2^:O^6^)copper(II)]","","- C30 H22 Cu N2 O6 -","- C30 H22 Cu N2 O6 -","- C60 H44 Cu2 N4 O12 -","2","1","QF3043","Zuo, Yuxiang; Yang, Jie; Chen, Cheng; Xue, Yun-Shan; Zhang, Jun","Assembly of two novel coordination polymers by selecting ditopic or chelating auxiliary ligands with naphthalene-2,6-dicarboxylic acid: synthesis, structure and luminescence sensing","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620015260","","","0.71073","MoKα","","0.0352","0.0262","","","0.063","0.0646","","","","","","0.789","","","","has coordinates,has disorder,has Fobs","259241","2020-11-25","05:09:53",""
"2022277","13.574","0.003","13.829","0.003","14.657","0.003","79.013","0.006","87.544","0.009","83.381","0.008","2682.3","1","193.4","","193.4","","","","","","","","","3","P -1","-P 1","2","","(2R,3S)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis[3,4,5-tris(benzyloxy)benzoate]","","- C66 H56 O10 -","- C66 H56 O10 -","- C132 H112 O20 -","2","1","OP3007","Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea","Dibenzoate esters of cis-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014916","","x-ray","0.71075","MoKα","","0.0961","0.0559","","","0.1182","0.1405","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","259242","2020-11-25","05:11:31",""
"2022278","12.147","0.008","20.697","0.013","12.702","0.009","90","","117.432","0.005","90","","2834","3","193.4","","193.4","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","(2R,3S)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(3,4,5-trimethoxybenzoate)","","- C30 H32 O10 -","- C30 H32 O10 -","- C120 H128 O40 -","4","1","OP3007","Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea","Dibenzoate esters of cis-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014916","","","0.71075","MoKα","","0.1139","0.0696","","","0.1431","0.1635","","","","","","1.154","","","","has coordinates,has Fobs","259242","2020-11-25","05:11:35",""
"2022279","30.399","0.01","9.176","0.003","14.994","0.005","90","","97.204","0.004","90","","4149","2","193.4","","193.4","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(2R,3S)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(3,4,5-trifluorobenzoate)","","- C24 H14 F6 O4 -","- C24 H14 F6 O4 -","- C192 H112 F48 O32 -","8","1","OP3007","Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea","Dibenzoate esters of cis-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014916","","","0.71075","MoKα","","0.0572","0.041","","","0.1111","0.1204","","","","","","1.006","","","","has coordinates,has Fobs","259242","2020-11-25","05:11:43",""
"2022280","10.239","0.004","13.056","0.005","23.923","0.009","86.992","0.011","89.198","0.01","73.621","0.006","3064","2","193.4","","193.4","","","","","","","","","3","P -1","-P 1","2","","(2R,3S)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis[4-(benzyloxy)benzoate]","","- C38 H32 O6 -","- C38 H32 O6 -","- C152 H128 O24 -","4","2","OP3007","Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea","Dibenzoate esters of cis-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014916","","","0.71075","MoKα","","0.093","0.05","","","0.1153","0.1393","","","","","","0.993","","","","has coordinates,has Fobs","259242","2020-11-25","05:11:47",""
"2022281","9.033","0.003","6.427","0.002","37.08","0.014","90","","91.948","0.007","90","","2151.4","1.3","193.4","","193.4","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","(2R,3S)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(4-methoxybenzoate)","","- C26 H24 O6 -","- C26 H24 O6 -","- C104 H96 O24 -","4","1","OP3007","Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea","Dibenzoate esters of cis-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014916","","","0.71075","MoKα","","0.0487","0.0425","","","0.1099","0.1159","","","","","","1.044","","","","has coordinates,has Fobs","259242","2020-11-25","05:11:57",""
"2022282","23.308","0.01","7.132","0.003","27.253","0.009","90","","112.62","0.03","90","","4182","3","193.4","","193.4","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","(2R,3S)-1,2,3,4-Tetrahydronaphthalene-2,3-diyl bis(2,4,6-trifluorobenzoate)","","- C24 H14 F6 O4 -","- C24 H14 F6 O4 -","- C192 H112 F48 O32 -","8","1","OP3007","Rutherford, Ryan Noboru; Ura, Shinji; Chan, Tak-Hang; Fukumoto, Kozo; Nishioka, Takanori; Renzetti, Andrea","Dibenzoate esters of cis-tetralin-2,3-diol as analogs of (‒)-epigallocatechin gallate: synthesis and crystal structure of anticancer drug candidates","Acta Crystallographica Section C","2020","76","12","","","10.1107/S2053229620014916","","","0.71075","MoKα","","0.062","0.0464","","","0.1131","0.1234","","","","","","1.134","","","","has coordinates,has Fobs","259242","2020-11-25","05:11:58",""
"2022283","13.5302","0.0004","4.6101","0.0001","19.3371","0.0006","90","","103.603","0.001","90","","1172.33","0.06","213","2","212.97","","","","","","","","","4","P 1 21 1","P 2yb","4","","(1S,4R,8aR)-13-Amino-1,15,16-trihydroxy-4-methoxy-12-methyl-3,4,8a,13-tetrahydro-1H-xantheno[4',3',2':4,5][1,3]benzodioxino[7,6-g]isoquinoline-14,17(2H,9H)-dione","","- C27 H24 N2 O9 -","- C27 H24 N2 O9 -","- C54 H48 N4 O18 -","2","1","JX3059","Ye, Wenkang; She, Weiyi; Sung, Herman H.-Y.; Qian, Peiyuan; Williams, Ian D.","Albofungin and chloroalbofungin: antibiotic crystals with 2D but not 3D isostructurality","Acta Crystallographica Section C","2020","76","12","1100","1107","10.1107/S2053229620015041","","","1.54178","CuKα","","0.0293","0.0277","","","0.0732","0.0746","","","","","","1.0723","","","","has coordinates,has disorder,has Fobs","259255","2020-11-26","05:08:43",""
"2022284","40.6637","0.0009","4.52749","0.00012","12.7049","0.0003","90","","98.027","0.002","90","","2316.11","0.1","100.01","0.1","100","","","","","","","","","5","C 1 2 1","C 2y","5","","(1S,4R,8aR)-13-Amino-11-chloro-1,15,16-trihydroxy-4-methoxy-12-methyl-3,4,8a,13-tetrahydro-1H-xantheno[4',3',2':4,5][1,3]benzodioxino[7,6-g]isoquinoline-14,17(2H,9H)-dione","","- C27 H23 Cl N2 O9 -","- C27 H23 Cl N2 O9 -","- C108 H92 Cl4 N8 O36 -","4","1","JX3059","Ye, Wenkang; She, Weiyi; Sung, Herman H.-Y.; Qian, Peiyuan; Williams, Ian D.","Albofungin and chloroalbofungin: antibiotic crystals with 2D but not 3D isostructurality","Acta Crystallographica Section C","2020","76","12","1100","1107","10.1107/S2053229620015041","","","1.54184","CuKα","","0.039","0.034","","","0.0798","0.0823","","","","","","1.017","","","","has coordinates,has Fobs","259255","2020-11-26","05:08:45",""
"2022285","13.6842","0.0005","8.5302","0.0003","8.9518","0.0003","90","","107.996","0.004","90","","993.81","0.06","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Bis(3-fluorocyclobutylammonium) tetraiodidoplumbate(VI)","Poly[bis(3-fluorocyclobutylammonium) [di-μ-iodido-diiodidoplumbate(VI)]]","","- C8 H18 F2 I4 N2 Pb -","- C8 H18 F2 I4 N2 Pb -","- C16 H36 F4 I8 N4 Pb2 -","2","0.5","QF3046","Huang, Chao-Ran; Li, Peng-Fei; Luo, Xu-Zhong","A two-dimensional organic‒inorganic lead iodide perovskite: poly[bis(3-fluorocyclobutylammonium) [di-μ-iodido-diiodidoplumbate(VI)]]","Acta Crystallographica Section C","2020","76","12","1096","1099","10.1107/S2053229620015272","","","0.71073","MoKα","","0.0379","0.0321","","","0.0794","0.0815","","","","","","1.001","","","","has coordinates,has Fobs","259256","2020-11-26","05:09:15",""
"2022295","12.2768","0.0003","4.4829","0.0001","19.6694","0.0004","90","","90","","90","","1082.52","0.04","120","2","120","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","(E)-4-Bromo-2-((phenylimino)methyl]phenol","","- C13 H10 Br N O -","- C13 H10 Br N O -","- C52 H40 Br4 N4 O4 -","4","1","YD3009","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","(E)-4-Bromo-2-[(phenylimino)methyl]phenol: a new polymorph and thermochromism","Acta Crystallographica Section C","2020","76","11","1001","1004","10.1107/S2053229620011560","","","0.71073","MoKα","","0.0236","0.0219","","","0.0518","0.0529","","","","","","1.054","","","","has coordinates,has Fobs","259635","2020-12-07","01:01:12",""
"2022296","25.8944","0.0013","6.9439","0.0004","6.1499","0.0004","90","","91.381","0.005","90","","1105.48","0.11","150","2","150","2","","","","","","","","5","C 1 c 1","C -2yc","9","","(E)-4-Bromo-2-((phenylimino)methyl]phenol","","- C13 H10 Br N O -","- C13 H10 Br N O -","- C52 H40 Br4 N4 O4 -","4","1","YD3009","Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.","(E)-4-Bromo-2-[(phenylimino)methyl]phenol: a new polymorph and thermochromism","Acta Crystallographica Section C","2020","76","11","1001","1004","10.1107/S2053229620011560","","","0.71073","MoKα","","0.042","0.039","","","0.0958","0.0995","","","","","","1.053","","","","has coordinates,has Fobs","259635","2020-12-07","01:01:15",""
"2022359","14.0601","0.0002","10.9903","0.0002","8.7228","0.0002","90","","97.16","","90","","1337.38","0.04","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","6-Methyl-N'-(morpholine-4-carbonothioyl)picolinohydrazonamide","6-Methyl-N'-[(morpholin-4-yl)carbothioylamino]pyridine-2-carboximidamide","","- C12 H17 N5 O S -","- C12 H17 N5 O S -","- C48 H68 N20 O4 S4 -","4","1","FM3063","Szczesio, Małgorzata; Gobis, Katarzyna; Korona-Głowniak, Izabela; Mazerant-Politowicz, Ida; Ziembicka, Dagmara; Foks, Henryk; Główka, Marek; Olczak, Andrzej","Synthesis, structure and biological activity of four new picolinohydrazonamide derivatives","Acta Crystallographica, Section C","2020","76","7","673","680","10.1107/S2053229620007822","","","1.54178","CuKα","","0.0287","0.0287","","","0.073","0.073","","","","","","1.035","","","","has coordinates","264471","2021-04-23","09:50:24",""
"2022360","6.8829","0.0002","11.8924","0.0003","19.0594","0.0005","90","","98.737","0.001","90","","1541.99","0.07","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","6-Chloro-N'-(morpholine-4-carbonothioyl)picolinohydrazonamide methanol monosolvate","6-Chloro-N'-[(morpholin-4-yl)carbothioylamino]pyridine-2-carboximidamide methanol monosolvate","","- C12 H18 Cl N5 O2 S -","- C12 H18 Cl N5 O2 S -","- C48 H72 Cl4 N20 O8 S4 -","4","1","FM3063","Szczesio, Małgorzata; Gobis, Katarzyna; Korona-Głowniak, Izabela; Mazerant-Politowicz, Ida; Ziembicka, Dagmara; Foks, Henryk; Główka, Marek; Olczak, Andrzej","Synthesis, structure and biological activity of four new picolinohydrazonamide derivatives","Acta Crystallographica, Section C","2020","76","7","673","680","10.1107/S2053229620007822","","","1.54178","CuKα","","0.0254","0.0254","","","0.0688","0.0689","","","","","","1.084","","","","has coordinates,has Fobs","264472","2021-04-23","09:54:14",""
"2022361","11.2996","0.0003","9.387","0.0003","18.9935","0.0005","90","","101.8","0.001","90","","1972.05","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","6-Chloro-N'-(4-phenylpiperazine-1-carbonothioyl)picolinohydrazonamide","6-Chloro-N'-[(4-phenylpiperazin-1-yl)carbothioylamino]pyridine-2-carboximidamide","","- C17 H19 Cl N6 S -","- C17 H19 Cl N6 S -","- C68 H76 Cl4 N24 S4 -","4","1","FM3063","Szczesio, Małgorzata; Gobis, Katarzyna; Korona-Głowniak, Izabela; Mazerant-Politowicz, Ida; Ziembicka, Dagmara; Foks, Henryk; Główka, Marek; Olczak, Andrzej","Synthesis, structure and biological activity of four new picolinohydrazonamide derivatives","Acta Crystallographica, Section C","2020","76","7","673","680","10.1107/S2053229620007822","","","1.54178","CuKα","","0.0339","0.0332","","","0.087","0.0875","","","","","","1.024","","","","has coordinates,has Fobs","264473","2021-04-23","09:55:02",""
"2022362","3.77379","0.00004","5.63483","0.00004","32.9783","0.0002","90","","90","","90","","701.273","0.01","100.01","0.1","100.01","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","6-Chloropicolinohydrazonamide","N'-Amino-6-chloropyridine-2-carboximidamide","","- C6 H7 Cl N4 -","- C6 H7 Cl N4 -","- C24 H28 Cl4 N16 -","4","1","FM3063","Szczesio, Małgorzata; Gobis, Katarzyna; Korona-Głowniak, Izabela; Mazerant-Politowicz, Ida; Ziembicka, Dagmara; Foks, Henryk; Główka, Marek; Olczak, Andrzej","Synthesis, structure and biological activity of four new picolinohydrazonamide derivatives","Acta Crystallographica, Section C","2020","76","7","673","680","10.1107/S2053229620007822","","x-ray","1.54184","CuKα","","0.0208","0.0206","","","0.0563","0.0564","","","","","","1.081","","","","has coordinates,has Fobs","264474","2021-04-23","09:55:35",""