# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-01T03:33:21+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica, Section C') AND volume = 78 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
"2022485","11.6652","0.0007","20.9692","0.0015","11.0438","0.0008","90","","113.609","0.002","90","","2475.3","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[aqua[μ~3~-2-(4-carboxyphenoxy)terephthalato-κ^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4'^](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]","","- C27 H18 Co N2 O8 -","- C27 H18 Co N2 O8 -","- C108 H72 Co4 N8 O32 -","4","1","EF3025","Li, Shao-Dong; Su, Feng; Zhou, Cheng-Yong; Hu, Qi-Long; Li, Ya-Qi; Wang, Zhi-Jun","Syntheses, structures and magnetic properties of two Co^II^/Ni^II^ isostructural coordination polymers based on an asymmetric semirigid tricarboxylate ligand","Acta Crystallographica Section C","2022","78","1","","","10.1107/S2053229621012973","","","0.71073","MoKα","","0.17","0.0723","","","0.1447","0.1799","","","","","","1.02","","","","has coordinates,has Fobs","271339","2021-12-11","02:44:18",""
"2022486","11.6277","0.0008","20.8495","0.0014","11.0075","0.0009","90","","113.689","0.002","90","","2443.7","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[aqua[μ~3~-2-(4-carboxyphenoxy)terephthalato-κ^3^<i>O</i>^1^:<i>O</i>^4^:<i>O</i>^4'^](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II)]","","- C27 H18 N2 Ni O8 -","- C27 H18 N2 Ni O8 -","- C108 H72 N8 Ni4 O32 -","4","1","EF3025","Li, Shao-Dong; Su, Feng; Zhou, Cheng-Yong; Hu, Qi-Long; Li, Ya-Qi; Wang, Zhi-Jun","Syntheses, structures and magnetic properties of two Co^II^/Ni^II^ isostructural coordination polymers based on an asymmetric semirigid tricarboxylate ligand","Acta Crystallographica Section C","2022","78","1","","","10.1107/S2053229621012973","","","0.71073","MoKα","","0.1464","0.0694","","","0.1313","0.1574","","","","","","1.025","","","","has coordinates,has Fobs","271339","2021-12-11","02:44:20",""
"2022487","7.2214","0.0002","6.6059","0.0003","25.962","0.0009","90","","94.233","0.003","90","","1235.11","0.08","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3-Formylpyridine 4-phenylthiosemicarbazone","(<i>E</i>)-<i>N</i>-Phenyl-2-(pyridin-3-ylmethylidene)hydrazine-1-carbothioamide","","- C13 H12 N4 S -","- C13 H12 N4 S -","- C52 H48 N16 S4 -","4","1","YD3022","Lobana, Tarlok Singh; Kaushal, Mani; Bhatia, Robin; Bala, Ritu; Butcher, Ray J.; Jasinksi, Jerry P.","Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds","Acta Crystallographica Section C","2022","78","1","","","10.1107/S205322962101319X","","x-ray","0.71073","MoKα","","0.0667","0.0486","","","0.1237","0.1397","","","","","","1.034","","","","has coordinates,has Fobs","271558","2021-12-21","02:59:14",""
"2022488","15.8897","0.0003","10.9845","0.0002","16.8393","0.0003","90","","90","","90","","2939.14","0.09","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","4-Benzoylpyridine 4-ethylthiosemicarbazone","(<i>E</i>)-<i>N</i>-Ethyl-2-[phenyl(pyridin-4-yl)methylidene]hydrazine-1-carbothioamide","","- C15 H16 N4 S -","- C15 H16 N4 S -","- C120 H128 N32 S8 -","8","1","YD3022","Lobana, Tarlok Singh; Kaushal, Mani; Bhatia, Robin; Bala, Ritu; Butcher, Ray J.; Jasinksi, Jerry P.","Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds","Acta Crystallographica Section C","2022","78","1","","","10.1107/S205322962101319X","","x-ray","0.71073","MoKα","","0.0557","0.0403","","","0.1012","0.1102","","","","","","1.037","","","","has coordinates,has Fobs","271558","2021-12-21","02:59:26",""
"2022489","18.7299","0.0009","11.1592","0.0002","21.6646","0.0007","90","","96.296","0.004","90","","4500.8","0.3","173","2","173","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","Chlorido(3-formylpyridine 4-phenylthiosemicarbazone-κ<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)copper(I) acetonitrile monosolvate","Chlorido[(<i>E</i>)-<i>N</i>-phenyl-2-(pyridin-3-ylmethylidene)hydrazine-1-carbothioamide-κ<i>S</i>]bis(triphenylphosphane-κ<i>P</i>)copper(I) acetonitrile monosolvate","","- C51 H45 Cl Cu N5 P2 S -","- C51 H45 Cl Cu N5 P2 S -","- C204 H180 Cl4 Cu4 N20 P8 S4 -","4","1","YD3022","Lobana, Tarlok Singh; Kaushal, Mani; Bhatia, Robin; Bala, Ritu; Butcher, Ray J.; Jasinksi, Jerry P.","Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds","Acta Crystallographica Section C","2022","78","1","","","10.1107/S205322962101319X","","","0.71073","MoKα","","0.1813","0.115","","","0.1976","0.2315","","","","","","1.174","","","","has coordinates,has disorder,has Fobs","271558","2021-12-21","02:59:31",""
"2022490","7.6398","0.0006","14.393","0.0008","9.7339","0.0007","90","","107.823","0.008","90","","1018.97","0.13","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Bis(3-formylpyridine 4-ethylthiosemicarbazonato-κ^2^<i>N</i>^1^,<i>S</i>)nickel(II)","Bis[(<i>Z</i>)-<i>N</i>-ethyl-2-(pyridin-3-ylmethylidene)hydrazine-1-carbothioamidato-κ^2^<i>N</i>^1^,<i>S</i>]nickel(II)","","- C18 H22 N8 Ni S2 -","- C18 H22 N8 Ni S2 -","- C36 H44 N16 Ni2 S4 -","2","0.5","YD3022","Lobana, Tarlok Singh; Kaushal, Mani; Bhatia, Robin; Bala, Ritu; Butcher, Ray J.; Jasinksi, Jerry P.","Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds","Acta Crystallographica Section C","2022","78","1","","","10.1107/S205322962101319X","","x-ray","0.71073","MoKα","","0.056","0.0395","","","0.0855","0.0952","","","","","","1.05","","","","has coordinates,has Fobs","271558","2021-12-21","02:59:37",""
"2022492","17.0494","0.0009","6.9334","0.0003","15.241","0.001","90","","108.635","0.007","90","","1707.19","0.18","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-[1-(4-Methylphenyl)-1-oxohexan-2-yl]pyrrolidin-1-ium chloride","","- C17 H26 Cl N O -","- C17 H26 Cl N O -","- C68 H104 Cl4 N4 O4 -","4","1","DG3025","Rojkiewicz, Marcin; Kuś, Piotr; Ksiażek, Maria; Kusz, Joachim","Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD)","Acta Crystallographica Section C","2022","78","1","","","10.1107/S2053229621013401","","","1.54184","CuKα","","0.0839","0.0499","","","0.1203","0.1426","","","","","","1.025","","","","has coordinates,has Fobs","271649","2021-12-30","02:37:16",""
"2022493","14.0379","0.0013","10.3133","0.0005","11.4344","0.0007","90","","96.829","0.007","90","","1643.7","0.2","294","1","294","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(4-Methyl-1-oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride","","- C16 H24 Cl N O -","- C16 H24 Cl N O -","- C64 H96 Cl4 N4 O4 -","4","1","DG3025","Rojkiewicz, Marcin; Kuś, Piotr; Ksiażek, Maria; Kusz, Joachim","Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD)","Acta Crystallographica Section C","2022","78","1","","","10.1107/S2053229621013401","","","1.54184","CuKα","","0.12","0.0639","","","0.1682","0.2447","","","","","","1.081","","","","has coordinates,has Fobs","271649","2021-12-30","02:37:17",""
"2022494","7.1747","0.0002","7.8832","0.0002","24.9469","0.0006","90","","93.765","0.002","90","","1407.94","0.06","294","1","294","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Methyl[1-(4-methylphenyl)-1-oxopentan-2-yl]azanium chloride","","- C13 H20 Cl N O -","- C13 H20 Cl N O -","- C52 H80 Cl4 N4 O4 -","4","1","DG3025","Rojkiewicz, Marcin; Kuś, Piotr; Ksiażek, Maria; Kusz, Joachim","Crystallographic characterization of three cathinone hydrochlorides new on the NPS market: 1-(4-methylphenyl)-2-(pyrrolidin-1-yl)hexan-1-one (4-MPHP), 4-methyl-1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one (α-PiHP) and 2-(methylamino)-1-(4-methylphenyl)pentan-1-one (4-MPD)","Acta Crystallographica Section C","2022","78","1","","","10.1107/S2053229621013401","","","1.54184","CuKα","","0.0435","0.0424","","","0.1266","0.1279","","","","","","1.083","","","","has coordinates,has Fobs","271649","2021-12-30","02:37:17",""
"2022495","9.8459","0.0002","10.953","0.0002","12.6881","0.0003","90","","91.524","0.002","90","","1367.83","0.05","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Nitrobenzenesulfonamide–4-nitropyridine <i>N</i>-oxide (1/1)","","- C11 H10 N4 O7 S -","- C11 H10 N4 O7 S -","- C44 H40 N16 O28 S4 -","4","1","ZO3015","Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin","A novel hydrogen-bonding <i>N</i>-oxide–sulfonamide–nitro N—H···O synthon determining the architecture of benzenesulfonamide cocrystals","Acta Crystallographica Section C","2022","78","1","7","13","10.1107/S2053229621012511","","","1.54184","CuKα","","0.0317","0.0302","","","0.0787","0.0802","","","","","","1.055","","","","has coordinates,has Fobs","271669","2022-01-01","04:31:28",""
"2022496","7.392","0.002","11.2356","0.0008","16.674","0.019","90","","101.33","0.05","90","","1357.8","1.6","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","4-Chlorobenzenesulfonamide–4-nitropyridine <i>N</i>-oxide (1/1)","","- C11 H10 Cl N3 O5 S -","- C11 H10 Cl N3 O5 S -","- C44 H40 Cl4 N12 O20 S4 -","4","1","ZO3015","Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin","A novel hydrogen-bonding <i>N</i>-oxide–sulfonamide–nitro N—H···O synthon determining the architecture of benzenesulfonamide cocrystals","Acta Crystallographica Section C","2022","78","1","7","13","10.1107/S2053229621012511","","","0.71073","MoKα","","0.1201","0.0884","","","0.1707","0.1826","","","","","","1.092","","","","has coordinates,has disorder,has Fobs","271669","2022-01-01","04:31:29",""
"2022512","5.1153","0.0003","7.1849","0.0004","18.4639","0.0009","90","","96.817","0.002","90","","673.8","0.06","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","Glutamic acid–pyroglutamic acid–water (1/1/1)","2-Aminopentanedioic acid–5-oxopyrrolidine-2-carboxylic acid–water (1/1/1)","","- C10 H18 N2 O8 -","- C10 H18 N2 O8 -","- C20 H36 N4 O16 -","2","1","EF3024","Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood","Thermal-induced transformation of glutamic acid to pyroglutamic acid and self-cocrystallization: a charge–density analysis","Acta Crystallographica Section C Structural Chemistry","2022","78","2","","","10.1107/S2053229621013607","","","0.71073","MoKα","","0.0744","0.0505","","","0.1008","0.1157","","","","","","1.1218","","","","has coordinates,has Fobs","272038","2022-01-14","02:35:19",""
"2022513","5.1153","0.0003","7.1849","0.0004","18.4639","0.0009","90","","96.817","0.002","90","","673.8","0.06","298","2","298","2","","","","","","","","4","P 1 21 1","P 2yb","4","Glutamic acid–pyroglutamic acid–water (1/1/1)","2-Aminopentanedioic acid–5-oxopyrrolidine-2-carboxylic acid–water (1/1/1)","","- C10 H18 N2 O8 -","- C10 H18 N2 O8 -","- C20 H36 N4 O16 -","2","1","EF3024","Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood","Thermal-induced transformation of glutamic acid to pyroglutamic acid and self-cocrystallization: a charge–density analysis","Acta Crystallographica Section C Structural Chemistry","2022","78","2","","","10.1107/S2053229621013607","","","0.71073","MoKα","","0.0684","0.0455","","","0.0864","0.0959","","","","","","0.849","","","","has coordinates,has Fobs","272038","2022-01-14","02:35:19",""
"2022515","14.1863","0.0004","7.4446","0.0002","18.338","0.0005","90","","90.3606","0.001","90","","1936.66","0.09","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Trioxazolo[2^3^]metacyclophane","Trioxazolo[2^3^]metacyclophane","","- C27 H15 N3 O3 -","- C27 H15 N3 O3 -","- C108 H60 N12 O12 -","4","1","EQ3005","Yu, Hao; Gray, Danielle L.; Woods, Toby J.; Moore, Jeffrey S.","Trioxazolo[2^3^]metacyclophane: synthesis, structural analysis, and optical properties","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000298","","","0.71073","MoKα","","0.0454","0.037","","","0.0864","0.0907","","","","","","1.072","","","","has coordinates,has Fobs","272122","2022-01-19","02:32:22",""
"2022516","9.3633","0.0003","14.2339","0.0005","17.7479","0.0005","90","","90","","90","","2365.37","0.13","108","","108","","","","","","","","","4","P b c n","-P 2n 2ab","60","","Bis(2,6-diisopropylphenyl) tellurone","","- C24 H34 O2 Te -","- C24 H34 O2 Te -","- C96 H136 O8 Te4 -","4","0.5","EQ3003","Shibuya, Yuga; Koguchi, Shinichi; Oba, Makoto","Bis(2,6-diisopropylphenyl) tellurone: a well-defined monomeric diorganotellurone without cocrystallized solvents and without stabilizing intramolecular contacts","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000353","","","0.71073","MoKα","","0.0365","0.0248","","","0.0505","0.0548","","","","","","1.1","","","","has coordinates","272123","2022-01-19","02:32:57",""
"2022517","11.9972","0.0007","12.8711","0.0007","13.0907","0.0008","62.528","0.002","82.929","0.002","77.21","0.002","1748.47","0.18","109","2","109","2","","","","","","","","4","P -1","-P 1","2","","Tetrakis(acetonitrile-κ<i>N</i>)bis(pentacyanocyclopentadienido-κ<i>N</i>)iron(II) acetonitrile disolvate","","- C31.6 H17.4 Fe N15.8 -","- C31.6 H17.4 Fe N15.8 -","- C63.2 H34.8 Fe2 N31.6 -","2","1","EQ3004","Sünkel, Karlheinz; Blockhaus, Tobias","Coordination chemistry of polynitriles. Part 9. Decacyanoferrocene revisited. Crystal and molecular structure of <i>cis</i>-[{C~5~(CN)~5~}~2~(MeCN)~4~Fe]","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000365","","","0.71073","MoKα","","0.0961","0.0639","","","0.1477","0.1627","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","272199","2022-01-22","02:28:43",""
"2022518","5.4591","0.0003","9.6001","0.0004","25.0301","0.0015","90","","90","","90","","1311.78","0.12","100","1","100","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2-Methoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(2-Methoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C16 H16 O S -","- C16 H16 O S -","- C64 H64 O4 S4 -","4","1","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","x-ray","0.71073","MoKα","","0.0724","0.0484","","","0.084","0.0942","","","","","","1.007","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:09",""
"2022519","5.1311","0.0003","9.1135","0.0006","28.4","0.003","90","","90","","90","","1328.05","0.18","100","1","100","1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","3-Methoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(3-Methoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C16 H16 O S -","- C16 H16 O S -","- C64 H64 O4 S4 -","4","1","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","x-ray","0.71073","MoKα","","0.0675","0.057","","","0.0904","0.0985","","","","","","1.143","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022520","14.0829","0.0005","7.749","0.0002","14.6419","0.0005","90","","116.329","0.005","90","","1432.09","0.1","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","2,3-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(2,3-Dimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C17 H18 O2 S -","- C17 H18 O2 S -","- C68 H72 O8 S4 -","4","1","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","","0.7107","MoKα","","0.0346","0.0298","","","0.0791","0.0813","","","","","","1.068","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022521","18.4026","0.0002","10.90882","0.00015","7.37881","0.00009","90","","90","","90","","1481.3","0.03","100","1","100","1","","","","","","","","4","P n a 21","P 2c -2n","33","2,5-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(2,5-Diethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C17 H18 O2 S -","- C17 H18 O2 S -","- C68 H72 O8 S4 -","4","1","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","x-ray","0.71073","MoKα","","0.022","0.0217","","","0.0594","0.0596","","","","","","1.047","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022522","7.22965","0.00006","37.4539","0.0003","10.85314","0.0001","90","","90.0541","0.0007","90","","2938.8","0.04","130","1","130","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3,5-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(3,5-Dimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C17 H18 O2 S -","- C17 H18 O2 S -","- C136 H144 O16 S8 -","8","2","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","x-ray","1.54184","CuKα","","0.0409","0.0401","","","0.0999","0.1005","","","","","","1.05","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022523","5.4341","0.0002","13.322","0.0005","20.9587","0.0012","90","","90","","90","","1517.26","0.12","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2,4-Dimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(2,4-Dimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C17 H18 O2 S -","- C17 H18 O2 S -","- C68 H72 O8 S4 -","4","1","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","x-ray","0.71073","MoKα","","0.0738","0.0481","","","0.0821","0.0915","","","","","","1.036","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022524","5.3187","0.0003","8.3866","0.0007","36.019","0.002","90","","90","","90","","1606.66","0.18","100","1","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","2,4,5-Trimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(2,4,5-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C18 H20 O3 S -","- C18 H20 O3 S -","- C72 H80 O12 S4 -","4","1","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","","0.7107","MoKα","","0.1218","0.0645","","","0.08","0.0948","","","","","","0.859","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022525","10.927","0.0004","7.2754","0.0003","40.2818","0.0019","90","","93.094","0.004","90","","3197.7","0.2","100","1","100","1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","3,4,5-Trimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(3,4,5-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C18 H20 O3 S -","- C18 H20 O3 S -","- C144 H160 O24 S8 -","8","2","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","x-ray","0.71073","MoKα","","0.0649","0.047","","","0.1053","0.1148","","","","","","1.078","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022526","12.252","0.0005","7.0563","0.00019","19.1866","0.0006","90","","100.261","0.003","90","","1632.22","0.1","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","2,4,6-Trimethoxy-4'-methylsulfanyl-<i>trans</i>-stilbene","1-[(<i>E</i>)-2-(2,4,6-Trimethoxyphenyl)ethenyl]-4-(methylsulfanyl)benzene","","- C18 H20 O3 S -","- C18 H20 O3 S -","- C72 H80 O12 S4 -","4","1","WP3023","Grześkiewicz, Anita M.; Stefański, Tomasz; Dutkiewicz, Zbigniew; Kubicki, Maciej","Weak intermolecular interactions in a series of biologically active 4'-methylthio-<i>trans</i>-stilbenes","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000420","","x-ray","0.71073","MoKα","","0.0593","0.0411","","","0.0959","0.1032","","","","","","1.025","","","","has coordinates,has Fobs","272243","2022-01-26","02:53:10",""
"2022527","13.88124","0.00012","15.36081","0.00004","5.59335","0.00002","90","","94.9763","0.0004","90","","1188.16","0.012","","","295","","","","","","","","","3","P 1 21 1","P 2yb","4","cynarine monohydrate","1,3-Bis{[(<i>E</i>)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-4,5-dihydroxycyclohexane-1-carboxylic acid monohydrate","","- C25 H26 O13 -","- C25 H26 O13 -","- C50 H52 O26 -","2","1","CU3179","Kaduk, James A.; Boaz, Nicholas C.; Markun, Emma L.; Gindhart, Amy M.; Blanton, Thomas N.","Cynarine monohydrate from synchrotron powder X-ray diffraction data","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000687","powder diffraction","x-ray","0.45815","synchrotron","","","","","","0.07197","","","","1.226","","","","","","","has coordinates,has Fobs","272244","2022-01-26","02:54:21",""
"2022528","13.8811","","15.3608","","5.5934","","90","","94.98","","90","","1188.15","","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C25 H26 O13 -","- C25 H26 O13 -","- C50 H52 O26 -","2","1","CU3179","Kaduk, James A.; Boaz, Nicholas C.; Markun, Emma L.; Gindhart, Amy M.; Blanton, Thomas N.","Cynarine monohydrate from synchrotron powder X-ray diffraction data","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000687","","","","","","","","","","","","","","","","","","","","","has coordinates","272244","2022-01-26","02:54:24",""
"2022529","9.8671","0.0007","10.6765","0.0008","11.8719","0.0008","85.77","0.002","86.907","0.002","63.586","0.002","1116.73","0.14","273","2","273","2","","","","","","","","5","P -1","-P 1","2","","(<i>Z</i>)-3-[(3-Acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal","","- C11 H10 Br N O3 -","- C11 H10 Br N O3 -","- C44 H40 Br4 N4 O12 -","4","2","LF3125","Jiang, Tan-Lin; Li, Wei-Zhou; Gao, Qi-Feng; Tan, Deng-Feng; Pang, Jin-Ying; Zhang, Shu-Hua","Syntheses, crystal structures and Hirshfeld surface analysis of (<i>Z</i>)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a novel Zn^II^ complex","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000924","","","0.71073","MoKα","","0.0471","0.031","","","0.0674","0.0737","","","","","","0.998","","","","has coordinates,has Fobs","272309","2022-01-28","02:36:12",""
"2022530","8.03","0.0005","10.1184","0.001","14.4723","0.0014","87.217","0.008","89.232","0.007","83.518","0.007","1166.95","0.18","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","Di-μ-acetato-1:2κ^4^<i>O</i>:<i>O</i>'-(μ-2-acetyl-6-{[(<i>Z</i>)-2-bromo-3-oxoprop-1-en-1-yl]azanidyl}phenolato-1κ^2^<i>O</i>^1^,<i>O</i>^2^:2κ^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^6^)(<i>N</i>,<i>N</i>-dimethyl-acetamide-1κ<i>O</i>)dizinc(II)","","- C19 H23 Br N2 O8 Zn2 -","- C19 H23 Br N2 O8 Zn2 -","- C38 H46 Br2 N4 O16 Zn4 -","2","1","LF3125","Jiang, Tan-Lin; Li, Wei-Zhou; Gao, Qi-Feng; Tan, Deng-Feng; Pang, Jin-Ying; Zhang, Shu-Hua","Syntheses, crystal structures and Hirshfeld surface analysis of (<i>Z</i>)-3-[(3-acetyl-2-hydroxyphenyl)amino]-2-bromoprop-2-enal and a novel Zn^II^ complex","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000924","","","0.71073","MoKα","","0.0632","0.0387","","","0.079","0.0939","","","","","","1.007","","","","has coordinates,has Fobs","272309","2022-01-28","02:36:23",""
"2022531","17.9185","0.0007","18.0874","0.0008","26.5146","0.0011","90","","90","","90","","8593.4","0.6","296","","305.34","0.1","","","","","","","","5","F d d d :2","-F 2uv 2vw","70","","Poly[dimethylazanium [bis(μ-pyridine-2,5-dicarboxylato)gadolinium(III)]]","","- C16 H13 Gd N3 O8 -","- C16 H13 Gd N3 O8 -","- C256 H208 Gd16 N48 O128 -","16","0.5","DG3024","Tiwari, Ranjay K.; Saini, Mukesh Kumar; Behera, Jogendra N.; Hussain, Firasat","A three-dimensional gadolinium organic framework based on a pyridinedicarboxylic acid organic linker with a paddle-wheel-type network structure","Acta Crystallographica Section C","2022","78","2","","","10.1107/S2053229622000419","","x-ray","0.71073","MoKα","","0.019","0.0175","","","0.0437","0.0445","","","","","","1.06","","","","has coordinates,has Fobs","272310","2022-01-28","02:36:56",""
"2022534","14.3402","0.0014","14.2577","0.0012","13.1777","0.0013","90","","90","","90","","2694.3","0.4","100","2","100","2","","","","","","","","6","C m c e","-C 2ac 2","64","","Chlorido(3,9-dimethylundeca-3,8-diene-2,10-dione 10-oxime 2-oximato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II)","","- C11 H19 Cl N4 Ni O2 -","- C11 H19 Cl N4 Ni O2 -","- C88 H152 Cl8 N32 Ni8 O16 -","8","0.5","ZO3017","Chang, Hsuan; Chen, Wen-Ching; Shen, Jiun-Shian; Ong, Tiow-Gan; Wang, Vincent C.-C.; Yap, Glenn P. A.","Mirror-plane disorder in a nickel chloride Schiff base complex: a suitable case study for crystallographic instruction","Acta Crystallographica Section C Structural Chemistry","2022","78","3","","","10.1107/S2053229622000973","","","0.71073","MoKα","","0.0523","0.0357","","","0.0713","0.0799","","","","","","1.086","","","","has coordinates,has disorder,has Fobs","272866","2022-02-09","02:47:36",""
"2022535","10.985","0.002","17.243","0.004","18.532","0.004","90","","101.014","0.003","90","","3445.6","1.3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[bis(μ-~3~η^4^:η^6^:η^4^-naphthalene)tetrakis(tetrahydrofuran)dipotassiumvanadium]","","- C36 H48 K2 O4 V -","- C36 H48 K2 O4 V -","- C144 H192 K8 O16 V4 -","4","1","ZO3016","Kucera, Benjamin E.; Young, Jr, Victor G.; Brennessel, William W.; Ellis, John E.","Syntheses and crystal structures of new naphthalene– and anthracene–vanadate salts and an unprecedented dimetallabis(anthracene) sandwich complex: [Na(tetrahydrofuran)~3~][V~2~(anthracene)~2~]","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001255","","","0.71073","MoKα","","0.0858","0.0474","","","0.1061","0.12","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","272899","2022-02-10","02:57:35",""
"2022536","10.3028","0.0011","8.6409","0.0009","14.5778","0.0015","90","","108.835","0.002","90","","1228.3","0.2","173","2","173","2","","","","","","","","7","P 1 2 1","P 2y","3","([2.2.2]Cryptand)potassium [1,2-bis(dimethylphosphanyl)ethane]bis(η^4^-naphthalene)vanadium tetrahydrofuran","(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium [1,2-bis(dimethylphosphanyl)ethane]bis(naphthalene)vanadium tetrahydrofuran","","- C48 H76 K N2 O7 P2 V -","- C48 H76 K N2 O7 P2 V -","- C48 H76 K N2 O7 P2 V -","1","0.5","ZO3016","Kucera, Benjamin E.; Young, Jr, Victor G.; Brennessel, William W.; Ellis, John E.","Syntheses and crystal structures of new naphthalene– and anthracene–vanadate salts and an unprecedented dimetallabis(anthracene) sandwich complex: [Na(tetrahydrofuran)~3~][V~2~(anthracene)~2~]","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001255","","","0.71073","MoKα","","0.0637","0.0404","","","0.0796","0.0888","","","","","","1.043","","","","has coordinates,has Fobs","272899","2022-02-10","02:57:40",""
"2022537","9.1729","0.0016","9.3501","0.0016","27.928","0.005","89.695","0.003","88.67","0.003","83.918","0.004","2381.2","0.7","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","(1,4,7,10,13,16-Hexaoxacyclooctadecane)bis(tetrahydrofuran)potassium [(η^4^-anthracene)(tetrahydrofuran)vanadium]-μ-η^4^:η^2^-anthracene-[(1,4,7,10,13,16-Hexaoxacyclooctadecane)potassium]-μ-η^2^:η^4^-anthracene-[(η^4^-anthracene)(tetrahydrofuran)vanadium] tetrahydrofuran disolvate","","- C104 H136 K2 O18 V2 -","- C104 H136 K2 O18 V2 -","- C104 H136 K2 O18 V2 -","1","0.5","ZO3016","Kucera, Benjamin E.; Young, Jr, Victor G.; Brennessel, William W.; Ellis, John E.","Syntheses and crystal structures of new naphthalene– and anthracene–vanadate salts and an unprecedented dimetallabis(anthracene) sandwich complex: [Na(tetrahydrofuran)~3~][V~2~(anthracene)~2~]","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001255","","","0.71073","MoKα","","0.1245","0.0534","","","0.0977","0.1222","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","272899","2022-02-10","02:57:43",""
"2022538","9.6431","0.0012","14.4883","0.0018","20.804","0.003","74.992","0.002","84.667","0.002","71.815","0.002","2667","0.6","173","2","173","2","","","","","","","","6","P -1","-P 1","2","(18-Crown-6)bis(tetrahydrofuran)potassium bis(η^4^-anthracene)(trimethylphosphane)vanadium tetrahydrofuran monosolvate","(1,4,7,10,13,16-Hexaoxacyclooctadecane)bis(tetrahydrofuran)potassium bis(η^4^-anthracene)(trimethylphosphane)vanadium tetrahydrofuran monosolvate","","- C55 H77 K O9 P V -","- C55.004 H77.008 K O9.001 P V -","- C110.008 H154.016 K2 O18.002 P2 V2 -","2","1","ZO3016","Kucera, Benjamin E.; Young, Jr, Victor G.; Brennessel, William W.; Ellis, John E.","Syntheses and crystal structures of new naphthalene– and anthracene–vanadate salts and an unprecedented dimetallabis(anthracene) sandwich complex: [Na(tetrahydrofuran)~3~][V~2~(anthracene)~2~]","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001255","","","0.71073","MoKα","","0.0849","0.0537","","","0.1068","0.1175","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","272899","2022-02-10","02:57:43",""
"2022539","12.4421","0.0007","13.9771","0.0008","15.1934","0.0009","97.35","0.001","93.436","0.001","101.178","0.001","2561","0.3","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","Tetrakis(1,2-dimethoxyethane)potassium bis(η^4^-anthracene)[1,2-bis(dimethylphosphanyl)ethane]vanadium","","- C50 H76 K O8 P2 V -","- C50 H76 K O8 P2 V -","- C100 H152 K2 O16 P4 V2 -","2","1","ZO3016","Kucera, Benjamin E.; Young, Jr, Victor G.; Brennessel, William W.; Ellis, John E.","Syntheses and crystal structures of new naphthalene– and anthracene–vanadate salts and an unprecedented dimetallabis(anthracene) sandwich complex: [Na(tetrahydrofuran)~3~][V~2~(anthracene)~2~]","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001255","","","0.71073","MoKα","","0.0523","0.0344","","","0.0826","0.0932","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","272899","2022-02-10","02:57:43",""
"2022540","10.9951","0.0016","12.0777","0.0018","13.502","0.002","78.594","0.003","68.517","0.003","78.738","0.003","1620.6","0.4","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","(μ~3~-η^6^:η^6^:η^6^-Anthracene)(μ~2~-η^6^:η^6^-anthracene)tris(tetrahydrofuran)sodiumdivanadium","","- C40 H44 Na O3 V2 -","- C40 H44 Na O3 V2 -","- C80 H88 Na2 O6 V4 -","2","1","ZO3016","Kucera, Benjamin E.; Young, Jr, Victor G.; Brennessel, William W.; Ellis, John E.","Syntheses and crystal structures of new naphthalene– and anthracene–vanadate salts and an unprecedented dimetallabis(anthracene) sandwich complex: [Na(tetrahydrofuran)~3~][V~2~(anthracene)~2~]","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001255","","","0.71073","MoKα","","0.0882","0.0438","","","0.099","0.1188","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","272899","2022-02-10","02:57:44",""
"2022541","22.27","0.02","22.27","0.02","22.27","0.02","90","","90","","90","","11045","17","293","2","293","2","","","","","","","","5","I a -3","-I 2b 2c 3","206","","Poly[[bis(μ~3~-benzene-1,3,5-tricarboxylato)bis[μ~3~-1,3,5-tris(2-methylimidazol-1-yl)benzene]tricopper(II)] hexahydrate]","","- C54 H42 Cu3 N12 O12 -","- C54 H42 Cu3 N12 O12 -","- C432 H336 Cu24 N96 O96 -","8","0.166667","OV3157","Chen, Hui-Ru","Synthesis, crystal structure and photocatalytic properties of a three-dimensional copper(II) metal–organic framework based on 1,3,5-tris(2-methylimidazol-1-yl)benzene","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001322","","","0.71073","MoKα","","0.0648","0.0456","","","0.0814","0.0864","","","","","","0.975","","","","has coordinates","272900","2022-02-10","02:58:36",""
"2022542","5.3043","0.0004","11.1405","0.0008","22.6067","0.0018","90","","90","","90","","1335.89","0.18","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","8-Furylimidazolo-2'-deoxycytidine","","- C14 H14 N4 O5 -","- C14 H14 N4 O5 -","- C56 H56 N16 O20 -","4","1","CU3177","Budow-Busse, Simone; Jana, Sunit K.; Kondhare, Dasharath; Daniliuc, Constantin; Seela, Frank","8-Furylimidazolo-2'-deoxycytidine: crystal structure, packing, atropisomerism and fluorescence","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001000","","","1.54178","CuKα","","0.0914","0.0527","","","0.1231","0.1419","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","272901","2022-02-10","02:59:02",""
"2022543","8.697","0.004","9.203","0.004","15.916","0.006","75.369","0.008","82.049","0.008","89.151","0.008","1220.5","0.9","100","2","100","2","","","","","","","","4","P -1","-P 1","2","9,10,20,21-Tetrahydro-5,14-(ethanooxyethanooxyethano)dibenzo[<i>e</i>,<i>q</i>]-[1,4,10,13,7,16]tetraoxadiazacyclooctadecine-6,13-dione","8,11,21,24,29,32-Hexaoxa-1,18-diazatetracyclo[16.8.8.0^2,7^.0^12,17^]tetratriaconta-2,4,6,12(17),13,15-hexaene-19,26-dione","","- C26 H32 N2 O8 -","- C26 H32 N2 O8 -","- C52 H64 N4 O16 -","2","1","JX3069","Smith, Gary L. N.; Taylor, Richard W.","Synthesis and structures of three benzoannelated macrobicyclic diamides","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001449","","","0.71073","MoKα","","0.073","0.0554","","","0.1429","0.1551","","","","","","1.025","","","","has coordinates,has Fobs","272960","2022-02-15","02:58:48",""
"2022544","16.208","0.008","14.849","0.008","18.052","0.009","90","","90","","90","","4345","4","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","9,10,20,21-Tetrahydro-5,14-(ethanooxyethano)dibenzo[<i>e</i>,<i>q</i>][1,4,10,13,7,16]tetraoxadiazacyclooctadecine-6,13-dione","8,11,21,24,29-Pentaoxa-1,18-diazatetracyclo[16.8.5.0^2,7^.0^12,17^]hentriaconta-2,4,6,12(17),13,15-hexaene-19,26-dione","","- C24 H28 N2 O7 -","- C24 H28 N2 O7 -","- C192 H224 N16 O56 -","8","1","JX3069","Smith, Gary L. N.; Taylor, Richard W.","Synthesis and structures of three benzoannelated macrobicyclic diamides","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001449","","","0.71073","MoKα","","0.0837","0.0583","","","0.142","0.1726","","","","","","1.033","","","","has coordinates,has Fobs","272960","2022-02-15","02:58:49",""
"2022545","7.6238","0.0007","23.318","0.002","12.655","0.0012","90","","100.677","0.0014","90","","2210.8","0.3","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","6,7,9,10,12,13,20,21-Octahydro-5,14-(ethanooxyethano)dibenzo[<i>e</i>,<i>q</i>]-[1,4,10,13,7,16]tetraoxadiazacyclooctadecine-23,27-dione","8,11,21,24,29-pentaoxa-1,18-diazatetracyclo[16.8.5.0^2,7^.0^12,17^]hentriaconta-2,4,6,12,14,16-hexaene-27,31-dione","","- C24 H28 N2 O7 -","- C24 H28 N2 O7 -","- C96 H112 N8 O28 -","4","2","JX3069","Smith, Gary L. N.; Taylor, Richard W.","Synthesis and structures of three benzoannelated macrobicyclic diamides","Acta Crystallographica Section C","2022","78","3","","","10.1107/S2053229622001449","","","0.71073","MoKα","","0.0412","0.037","","","0.0868","0.0891","","","","","","1.004","","","","has coordinates,has Fobs","272960","2022-02-15","02:58:49",""
"2022546","10.1813","0.0006","10.2237","0.0006","15.0154","0.0009","73.446","0.002","82.398","0.002","61.781","0.002","1320.11","0.14","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","Bis[4,7-bis(cyanomethyl)-1-thia-4,7-diazacyclononane-κ^3^<i>N</i>,<i>N</i>',<i>S</i>]silver(I) tetrafluoridoborate","","- C20 H32 Ag B F4 N8 S2 -","- C20 H32 Ag B F4 N8 S2 -","- C40 H64 Ag2 B2 F8 N16 S4 -","2","1","KY3213","Blake, Alexander J.; Lippolis, Vito; Schroder, Martin","Coordination chemistry of nitrile-functionalized mixed thia-aza macrocycles [9]aneN~2~S and [9]aneNS~2~ towards silver(I)","Acta Crystallographica Section C","2022","78","3","","","10.1107/S205322962200105X","","","0.71073","MoKα","","0.027","0.0231","","","0.0609","0.0624","","","","","","1.067","","","","has coordinates,has Fobs","272961","2022-02-15","03:00:02",""
"2022547","8.4426","0.0006","8.5739","0.0006","11.8497","0.0008","96.585","0.001","99.023","0.001","95.313","0.001","836.19","0.1","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","[4,7-Bis(2-cyanoethyl)-1-thia-4,7-diazacyclononane-\ κ^3^<i>N</i>,<i>N</i>',<i>S</i>](thiocyanato-κ<i>S</i>)silver(I)","","- C13 H20 Ag N5 S2 -","- C13 H20 Ag N5 S2 -","- C26 H40 Ag2 N10 S4 -","2","1","KY3213","Blake, Alexander J.; Lippolis, Vito; Schroder, Martin","Coordination chemistry of nitrile-functionalized mixed thia-aza macrocycles [9]aneN~2~S and [9]aneNS~2~ towards silver(I)","Acta Crystallographica Section C","2022","78","3","","","10.1107/S205322962200105X","","","0.71073","MoKα","","0.0228","0.0208","","","0.0546","0.0554","","","","","","1.055","","","","has coordinates,has Fobs","272961","2022-02-15","03:00:03",""
"2022548","28.537","0.003","8.4362","0.0011","27.216","0.003","90","","119.94","0.009","90","","5677.7","1.2","150","2","150","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","μ-Thiocyanato-κ^2^<i>S</i>:<i>S</i>-bis{[7-(2-cyanoethyl)-1,4-dithia-7-azacyclononane-κ^3^<i>N</i>,<i>S</i>,<i>S</i>']silver(I)} tetrafluoridoborate","","- C19 H32 Ag2 B F4 N5 S5 -","- C19 H32 Ag2 B F4 N5 S5 -","- C152 H256 Ag16 B8 F32 N40 S40 -","8","1","KY3213","Blake, Alexander J.; Lippolis, Vito; Schroder, Martin","Coordination chemistry of nitrile-functionalized mixed thia-aza macrocycles [9]aneN~2~S and [9]aneNS~2~ towards silver(I)","Acta Crystallographica Section C","2022","78","3","","","10.1107/S205322962200105X","","","0.71073","MoKα","","0.0506","0.036","","","0.0661","0.0751","","","","","","1.145","","","","has coordinates,has Fobs","272961","2022-02-15","03:00:03",""
"2022566","11.039","0.0004","6.7554","0.0002","15.6951","0.0004","90","","91.905","0.001","90","","1169.78","0.06","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Coumarin-3-carboxylic acid–thiourea (1/1)","2-Oxochromene-3-carboxylic acid–thiourea (1/1)","","- C11 H10 N2 O4 S -","- C11 H10 N2 O4 S -","- C44 H40 N8 O16 S4 -","4","1","OV3156","Shahbaz, Muhammad; Khan, Umair Ahmed; Chaudhary, M. Iqbal; Yousuf, Sammer","A new bioactive cocrystal of coumarin-3-carboxylic acid and thiourea: detailed structural features and biological activity studies","Acta Crystallographica Section C","2022","78","3","","","10.1107/S205322962200081X","","","1.54178","CuKα","","0.0447","0.0373","","","0.0962","0.1015","","","","","","1.05","","","","has coordinates,has Fobs","273002","2022-02-17","03:00:00",""
"2022580","8.606","0.005","12.153","0.008","13.562","0.008","77.48","0.012","74.393","0.012","72.198","0.012","1286.6","1.4","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","Tris(ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')cobalt(III) tris(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cobaltate(III) pentahydrate","","- C12 H34 Co2 N6 O17 -","- C12 H24 Co2 N6 O17 -","- C24 H48 Co4 N12 O34 -","2","1","EP3021","Gallagher, Megan K.; Baker, Jonathan; Black, Robert; Oliver, Allen G.; Lappin, A. Graham","An X-ray investigation of stereoselectivity in the interactions of [Co(en)3]3+ with [Co(ox)3]3− (en is ethane-1,2-diamine and ox is oxalate)","Acta Crystallographica Section C Structural Chemistry","2022","78","4","","","10.1107/S2053229622002194","","","0.71073","MoKα","","0.1427","0.0876","","","0.2098","0.2363","","","","","","1.028","","","","has coordinates,has Fobs","273446","2022-03-05","02:49:04",""
"2022581","11.0968","0.0005","12.8319","0.0006","13.3134","0.0006","111.703","0.002","108.028","0.002","93.125","0.002","1643.97","0.14","100","","99.99","","","","","","","","","5","P -1","-P 1","2","","Hexakis(μ~2~-2-anilinobenzoato)diaquatrizinc(II)","","- C78 H64 N6 O14 Zn3 -","- C78 H64 N6 O14 Zn3 -","- C78 H64 N6 O14 Zn3 -","1","0.5","DV3015","Mbani O., Armel L.; Bonnand, Evan F.; Paboudam, Awawou G.; Brannon, Jacob P.; Gardner-Ricossa, Kevyn D.; Stieber, S. Chantal E.; Agwara, Moise O.","Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a trinuclear zinc complex with <i>N</i>-phenylanthranilic acid ligands","Acta Crystallographica Section C","2022","78","4","","","10.1107/S205322962200239X","","x-ray","0.71073","MoKα","","0.0389","0.0296","","","0.072","0.0776","","","","","","1.03","","","","has coordinates,has Fobs","273551","2022-03-09","02:49:12",""
"2022582","9.94703","0.00014","17.8262","0.0002","14.31","0.0002","90","","92.0063","0.0014","90","","2535.86","0.06","99.3","0.2","99.3","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Olmesartan methanol monosolvate","4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate methanol monosolvate","","- C25 H30 N6 O4 -","- C25 H30 N6 O4 -","- C100 H120 N24 O16 -","4","1","DV3017","Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe","Structural studies of various olmesartan solvates","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622002984","","","1.54184","CuKα","","0.0556","0.0536","","","0.147","0.1489","","","","","","1.049","","","","has coordinates,has Fobs","274017","2022-03-26","02:51:06",""
"2022583","9.7816","0.0003","18.3758","0.0005","14.1998","0.0004","90","","91.029","0.003","90","","2551.93","0.13","99.9","0.2","99.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Olmesartan ethanol monosolvate","4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate ethanol monosolvate","","- C26 H32 N6 O4 -","- C26 H32 N6 O4 -","- C104 H128 N24 O16 -","4","1","DV3017","Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe","Structural studies of various olmesartan solvates","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622002984","","","1.54184","CuKα","","0.0634","0.0575","","","0.1586","0.164","","","","","","1.096","","","","has coordinates,has Fobs","274017","2022-03-26","02:51:07",""
"2022584","9.76826","0.00015","18.481","0.0003","14.42279","0.00019","90","","90.7205","0.0013","90","","2603.5","0.07","101.6","0.14","101.6","0.14","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Olmesartan isopropanol monosolvate","4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate isopropanol monosolvate","","- C27 H34 N6 O4 -","- C27 H34 N6 O4 -","- C108 H136 N24 O16 -","4","1","DV3017","Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe","Structural studies of various olmesartan solvates","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622002984","","","1.54184","CuKα","","0.0464","0.0425","","","0.1109","0.1141","","","","","","1.024","","","","has coordinates,has Fobs","274017","2022-03-26","02:51:07",""
"2022585","9.77352","0.00014","19.3316","0.0003","14.3425","0.00017","90","","90.3045","0.0011","90","","2709.8","0.07","100.8","0.3","100.8","0.3","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Olmesartan isobutanol monosolvate","4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate isobutanol monosolvate","","- C28 H36 N6 O4 -","- C28 H36 N6 O4 -","- C112 H144 N24 O16 -","4","1","DV3017","Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe","Structural studies of various olmesartan solvates","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622002984","","","1.54184","CuKα","","0.0467","0.0395","","","0.1024","0.1077","","","","","","1.034","","","","has coordinates,has Fobs","274017","2022-03-26","02:51:07",""
"2022586","10.25267","0.0001","19.21448","0.00019","14.29015","0.00017","90","","90.1353","0.001","90","","2815.15","0.05","101.5","0.3","101.5","0.3","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Olmesartan 2-ethoxyethanol monosolvate","4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate 2-ethoxyethanol monosolvate","","- C28 H36 N6 O5 -","- C28 H36 N6 O5 -","- C112 H144 N24 O20 -","4","1","DV3017","Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe","Structural studies of various olmesartan solvates","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622002984","","","1.54184","CuKα","","0.0484","0.0448","","","0.1218","0.1248","","","","","","1.082","","","","has coordinates,has Fobs","274017","2022-03-26","02:51:07",""
"2022587","10.0422","0.0002","18.3553","0.0004","14.4134","0.0003","90","","91.5895","0.0017","90","","2655.77","0.1","100","0.1","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Olmesartan chloroform monosolvate","4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate chloroform monosolvate","","- C25 H27 Cl3 N6 O3 -","- C25 H27 Cl3 N6 O3 -","- C100 H108 Cl12 N24 O12 -","4","1","DV3017","Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe","Structural studies of various olmesartan solvates","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622002984","","","1.54184","CuKα","","0.0702","0.0675","","","0.1845","0.1871","","","","","","1.066","","","","has coordinates,has Fobs","274017","2022-03-26","02:51:07",""
"2022588","9.92522","0.00007","17.86566","0.00012","14.34306","0.0001","90","","91.437","0.0006","90","","2542.52","0.03","109.9","0.2","109.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Olmesartan acetonitrile monosolvate","4-(2-Hydroxypropan-2-yl)-2-propyl-1-({4-[2-(1<i>H</i>-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}methyl)-1<i>H</i>-imidazol-3-ium-5-carboxylate acetonitrile monosolvate","","- C26 H29 N7 O3 -","- C26 H29 N7 O3 -","- C104 H116 N28 O12 -","4","1","DV3017","Grosu, Ioana Georgeta; Martin, Flavia; Turza, Alexandru; Miclaus, Maria; Kacso, Irina; Borodi, Gheorghe","Structural studies of various olmesartan solvates","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622002984","","","1.54184","CuKα","","0.0528","0.0503","","","0.1307","0.1328","","","","","","1.079","","","","has coordinates,has disorder,has Fobs","274017","2022-03-26","02:51:07",""
"2022589","26.461","0.0003","21.2115","0.0003","9.2552","0.0001","90","","90.044","0.001","90","","5194.73","0.11","170","2","170","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","15,16-Dibutyl-14,17-didodecyldithieno[2'',3'':2',3']indolo[6',7':4,5]pyrrolo[3,2-<i>e</i>:2',3'-<i>g</i>][2,1,3]benzothiadiazole","","- C58 H76 N6 S3 -","- C58 H76 N6 S3 -","- C232 H304 N24 S12 -","4","1","YP3223","Li, Gongchun; Wang, Wei; Zhan, Chun; Xiao, Shengqiang","Synthesis and properties of a novel decacyclic <i>S</i>,<i>N</i>-heteroacene","Acta Crystallographica Section C","2022","78","4","","","10.1107/S2053229622003291","","","1.54184","CuKα","","0.0496","0.0439","","","0.113","0.1167","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","274057","2022-03-29","01:42:25",""
"2022590","4.9935","0.0001","7.1864","0.0002","33.3673","0.0007","90","","90","","90","","1197.4","0.05","300","","300","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","α-Asaronol, (<i>E</i>)-3'-hydroxyasarone","(<i>E</i>)-3-(2,4,5-Trimethoxyphenyl)prop-2-en-1-ol","","- C12 H16 O4 -","- C12 H16 O4 -","- C48 H64 O16 -","4","1","DV3013","Zhang, Qun-Zheng; Zhong, Zhen-Hua; Hao, Ding; Feng, Ming-Nan; Wang, Si-Chang; Han, Qi-Long; Bai, Yajun; Xu, Danni; Liao, Sha; Xiao, Chaoni; Zhang, Xun-Li; Zheng, Xiaohui","Synthesis, crystal structure and bioactivities of α-asaronol","Acta Crystallographica Section C Structural Chemistry","2022","78","5","","","10.1107/S2053229622003631","","x-ray","1.54178","CuKα","","0.0367","0.0363","","","0.1052","0.1057","","","","","","1.04","","","","has coordinates,has Fobs","274368","2022-04-06","02:03:56",""
"2022591","9.449","0.0007","9.449","0.0007","6.908","0.001","90","","90","","120","","534.14","0.1","298","","298","","","","","","","","","3","P 1","P 1","1","","","","- Ca10.974 O27.64 P6.012 -","- Ca10.974 O27.64 P6.012 -","- Ca10.974 O27.64 P6.012 -","1","1","CU3180","Arnold, Emily L.; Keeble, Dean S.; Evans, J. P. O.; Greenwood, Charlene; Rogers, Keith D.","Investigating pair distribution function use in analysis of nanocrystalline hydroxyapatite and carbonate-substituted hydroxyapatite","Acta Crystallographica Section C","2022","78","5","","","10.1107/S2053229622003400","powder diffraction","","0.161669","Synchrotron","","","","","","","","","","0.194291","","","","","","","has coordinates","274369","2022-04-06","02:04:15",""
"2022592","10.0118","0.0008","11.8026","0.0008","13.6496","0.0008","65.234","0.006","73.354","0.006","78.437","0.006","1397.18","0.18","130","2","130","2","","","","","","","","4","P -1","-P 1","2","2,7-Dihydroxynaphthalene–isoniazid (1/1)","Naphthalene-2,7-diol; pyridine-4-carbohydrazide","","- C16 H15 N3 O3 -","- C16 H15 N3 O3 -","- C64 H60 N12 O12 -","4","2","KY3216","González-González, Juan Saulo; Valiente Flores, Miguel Eulalio; Flores-Alamo, Marco; López-Macías, Elizabeth; Martínez-Martínez, Francisco Javier; García-Ortega, Héctor","Crystal structures of cocrystals of 2,7-dihydroxynaphthalene with isoniazid and piracetam","Acta Crystallographica Section C","2022","78","5","","","10.1107/S2053229622003734","","","0.71073","MoKα","","0.0464","0.038","","","0.1067","0.1137","","","","","","1.003","","","","has coordinates","274468","2022-04-12","02:17:58",""
"2022593","13.6888","0.0008","11.037","0.0006","9.6269","0.0005","90","","90","","90","","1454.46","0.14","130","2","130","2","","","","","","","","4","P c a 21","P 2c -2ac","29","2,7-Dihydroxynaphthalene–piracetam (1/1)","Naphthalene-2,7-diol; 2-(2-oxopyrrolidin-1-yl)acetamide","","- C16 H18 N2 O4 -","- C16 H18 N2 O4 -","- C64 H72 N8 O16 -","4","1","KY3216","González-González, Juan Saulo; Valiente Flores, Miguel Eulalio; Flores-Alamo, Marco; López-Macías, Elizabeth; Martínez-Martínez, Francisco Javier; García-Ortega, Héctor","Crystal structures of cocrystals of 2,7-dihydroxynaphthalene with isoniazid and piracetam","Acta Crystallographica Section C","2022","78","5","","","10.1107/S2053229622003734","","","0.71073","MoKα","","0.0443","0.0358","","","0.0756","0.0816","","","","","","1.07","","","","has coordinates","274468","2022-04-12","02:17:59",""
"2022594","5.13","0.0001","8.6729","0.0002","6.8473","0.0002","90","","97.104","0.003","90","","302.311","0.013","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Sodium copper nickel phosphate","Sodium copper nickel diorthophosphate","","- Cu Na2 Ni O8 P2 -","- Cu Na2 Ni O8 P2 -","- Cu2 Na4 Ni2 O16 P4 -","2","0.5","OV3158","Kiriukhina, Galina V.; Yakubovich, Olga V.; Verchenko, Polina A.; Volkov, Anatoly S.; Dimitrova, Olga V.","Novel first-row transition-metal phosphates: hydrothermal synthesis and crystal structures","Acta Crystallographica Section C","2022","78","5","","","10.1107/S2053229622003692","","","0.71073","MoKα","","0.0303","0.024","","","0.0607","0.0649","","","","","","1.13","","","","has coordinates,has Fobs","274469","2022-04-12","02:18:36",""
"2022595","4.8292","0.0005","5.4051","0.0005","6.5968","0.0006","72.716","0.008","86.579","0.008","69.064","0.009","153.35","0.03","293","2","293","2","","","","","","","","4","P -1","-P 1","2","Manganese copper phosphate","Dimanganese copper diorthophosphate","","- Cu Mn2 O8 P2 -","- Cu Mn2 O8 P2 -","- Cu Mn2 O8 P2 -","1","0.5","OV3158","Kiriukhina, Galina V.; Yakubovich, Olga V.; Verchenko, Polina A.; Volkov, Anatoly S.; Dimitrova, Olga V.","Novel first-row transition-metal phosphates: hydrothermal synthesis and crystal structures","Acta Crystallographica Section C","2022","78","5","","","10.1107/S2053229622003692","","","0.71073","MoKα","","0.0409","0.0316","","","0.062","0.0675","","","","","","1.138","","","","has coordinates,has Fobs","274469","2022-04-12","02:18:37",""
"2022596","54.272","0.01","38.896","0.007","31.734","0.006","90","","112.145","0.004","90","","62048","2","200","","200","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C24 H588 Ce6 Mo124 N4 Na4 O664 -","- C24 H16 Ce6 Mo124 N4 Na4 O501 -","- C96 H64 Ce24 Mo496 N16 Na16 O2004 -","4","0.5","KY3215","Al-Sayed, Emir; Tanuhadi, Elias; Giester, Gerald; Rompel, Annette","Synthesis and characterization of the `Japanese rice-ball'-shaped Molybdenum Blue Na~4~[Mo~2~O~2~(OH)~4~(C~6~H~4~NO~2~)~2~]~2~[Mo~120~Ce~6~O~366~H~12~(OH)~2~(H~2~O)~76~]∼ 200H~2~O","Acta Crystallographica Section C","2022","78","5","","","10.1107/S2053229622003369","","x-ray","0.71073","MoKα","","0.1184","0.0832","","","0.2004","0.2335","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","274620","2022-04-21","01:52:17",""
"2022597","5.9097","0.0001","7.7974","0.0002","11.7206","0.0003","90","","97.816","0.001","90","","535.07","0.02","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","Poly[[triaqua(μ~4~-<i>L</i>-tartrato)cerium(III)] chloride]","","- C4 H10 Ce Cl O9 -","- C4 H10 Ce Cl O9 -","- C8 H20 Ce2 Cl2 O18 -","2","1","WP3026","Belhouas, Ratiba; Trifa, Chahrazed; Bouacida, Sofiane; Benmerad, Belkacem; Souici, Abdel Hafid; Boudaren, Chaouki; Merazig, Hocine","A new chiral rare-earth organic framework constructed by tartaric acid: synthesis, structural, thermal investigations and optical properties","Acta Crystallographica Section C","2022","78","5","314","321","10.1107/S2053229622004302","","x-ray","0.71073","MoKα","","0.0195","0.0189","","","0.0425","0.0428","","","","","","1.044","","","","has coordinates","274713","2022-04-27","01:43:09",""
"2022600","10.8897","0.0007","10.6951","0.0008","9.0496","0.0006","90","","108.059","0.002","90","","1002.05","0.12","153","","153","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3-Chlorolactic acid","3-Chloro-2-hydroxypropanoic acid","","- C3 H5 Cl O3 -","- C3 H5 Cl O3 -","- C24 H40 Cl8 O24 -","8","2","VP3024","Gordon, Matthew N.; Liu, Yanyao; Shafei, Ibrahim H.; Brown, M. Kevin; Skrabalak, Sara E.","Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing <i>Z</i>'","Acta Crystallographica Section C","2022","78","4","257","264","10.1107/S2053229622002856","","x-ray","0.71073","MoKα","","0.0674","0.0376","","","0.075","0.0859","","","","","","1.004","","","","has coordinates,has Fobs","275196","2022-05-07","03:13:34",""
"2022601","11.3076","0.0004","10.8912","0.0003","9.0769","0.0003","90","","106.673","0.001","90","","1070.85","0.06","301","","301","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3-Bromolactic acid","3-Bromo-2-hydroxypropanoic acid","","- C3 H5 Br O3 -","- C3 H5 Br O3 -","- C24 H40 Br8 O24 -","8","2","VP3024","Gordon, Matthew N.; Liu, Yanyao; Shafei, Ibrahim H.; Brown, M. Kevin; Skrabalak, Sara E.","Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing <i>Z</i>'","Acta Crystallographica Section C","2022","78","4","257","264","10.1107/S2053229622002856","","x-ray","0.71073","MoKα","","0.0479","0.0394","","","0.1115","0.118","","","","","","1.034","","","","has coordinates,has Fobs","275196","2022-05-07","03:13:35",""
"2022602","11.4762","0.0008","5.437","0.0004","9.1941","0.0007","90","","92.848","0.003","90","","572.97","0.07","153","","153","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3-Iodolactic acid","2-Hydroxy-3-iodopropanoic acid","","- C3 H5 I O3 -","- C3 H5 I O3 -","- C12 H20 I4 O12 -","4","1","VP3024","Gordon, Matthew N.; Liu, Yanyao; Shafei, Ibrahim H.; Brown, M. Kevin; Skrabalak, Sara E.","Crystal structures of three β-halolactic acids: hydrogen bonding resulting in differing <i>Z</i>'","Acta Crystallographica Section C","2022","78","4","257","264","10.1107/S2053229622002856","","x-ray","0.71073","MoKα","","0.0337","0.0246","","","0.054","0.0573","","","","","","1.095","","","","has coordinates,has Fobs","275196","2022-05-07","03:13:35",""
"2022603","8.77","0.002","11.658","0.003","23.843","0.006","90","","90","","90","","2437.7","1","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","Compound 1 (s21_30)","4-(2-Hydroxy-4-oxopent-2-en-3-yl)-1,3,5-trimethyl-1<i>H</i>-pyrazol-2-ium chloride","","- C11 H17 Cl N2 O2 -","- C11 H17 Cl N2 O2 -","- C88 H136 Cl8 N16 O16 -","8","1","OC3013","van Terwingen, Steven; Ebel, Ben; Wang, Ruimin; Englert, Ulli","Weaving a 2D net of hydrogen and halogen bonds: cocrystal of a pyrazolium bromide with tetrafluorodiiodobenzene","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004648","","","0.71073","MoKα","","0.0565","0.0419","","","0.1024","0.1124","","","","","","1.047","","","","has coordinates,has Fobs","275287","2022-05-10","01:38:25",""
"2022604","8.859","0.004","12.038","0.005","23.805","0.01","90","","90","","90","","2538.7","1.9","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","Compound 2 (s20_37)","4-(2-Hydroxy-4-oxopent-2-en-3-yl)-1,3,5-trimethyl-1<i>H</i>-pyrazol-2-ium bromide","","- C11 H17 Br N2 O2 -","- C11 H17 Br N2 O2 -","- C88 H136 Br8 N16 O16 -","8","1","OC3013","van Terwingen, Steven; Ebel, Ben; Wang, Ruimin; Englert, Ulli","Weaving a 2D net of hydrogen and halogen bonds: cocrystal of a pyrazolium bromide with tetrafluorodiiodobenzene","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004648","","","0.71073","MoKα","","0.0574","0.0367","","","0.0877","0.0993","","","","","","1.035","","","","has coordinates,has Fobs","275287","2022-05-10","01:38:26",""
"2022605","12.9151","0.0002","11.3061","0.0002","12.5239","0.0002","90","","90.6281","0.0005","90","","1828.62","0.05","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","Compound 3 (disordered, s21_32)","4-(2-Hydroxy-4-oxopent-2-en-3-yl)-1,3,5-trimethyl-1<i>H</i>-pyrazol-2-ium bromide–1,2,4,5-tetrafluoro-3,6-diiodobenzene–water (2/1/2)","","- C14 H19 Br F2 I N2 O3 -","- C14 H19 Br F2 I N2 O3 -","- C56 H76 Br4 F8 I4 N8 O12 -","4","1","OC3013","van Terwingen, Steven; Ebel, Ben; Wang, Ruimin; Englert, Ulli","Weaving a 2D net of hydrogen and halogen bonds: cocrystal of a pyrazolium bromide with tetrafluorodiiodobenzene","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004648","","","0.71073","MoKα","","0.0622","0.042","","","0.0841","0.0927","","","","","","1.102","","","","has coordinates,has disorder,has Fobs","275287","2022-05-10","01:38:29",""
"2022606","6.9163","0.0004","12.5609","0.0008","19.9264","0.0012","90","","90","","90","","1731.11","0.18","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","5,9,14,18-Tetramethyl-1,4,10,13-tetraazacyclooctadeca-5,8,14,17-tetraene-7,16-dione","","- C18 H28 N4 O2 -","- C18 H28 N4 O2 -","- C72 H112 N16 O8 -","4","0.5","DG3026","Ranaweera, Samantha A.; Bruno, Donnadieu; Henry, W. P.; White, Mark. G.","Step-stool conformation of a cyclic Schiff base derived from ethylenediamine and heptane-2,4,6-trione: evidence for partial hydrolysis in metal coordination","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004582","","","0.71073","MoKα","","0.04","0.0347","","","0.0899","0.0939","","","","","","1.053","","","","has coordinates,has Fobs","275474","2022-05-17","01:43:02",""
"2022607","7.1902","0.0005","18.5341","0.0008","14.2507","0.0007","90","","102.814","0.006","90","","1851.81","0.18","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>RS</i>)-1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1<i>H</i>-imidazole","","- C18 H14 Cl4 N2 O -","- C18 H14 Cl4 N2 O -","- C72 H56 Cl16 N8 O4 -","4","1","VP3025","Kaspiaruk, Hanna; Checińska, Lilianna","A comparison of three crystalline forms of miconazole: solvent-free, ethanol monosolvate and hemihydrate","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004909","","","0.71073","MoKα","","0.1071","0.0475","","","0.1162","0.1384","","","","","","0.883","","","","has coordinates,has Fobs","275475","2022-05-17","01:43:59",""
"2022608","8.0766","0.0002","11.5926","0.0003","13.0383","0.0004","115.423","0.003","99.068","0.002","94.776","0.002","1073.06","0.06","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","(<i>RS</i>)-1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1<i>H</i>-imidazole ethanol monosolvate","","- C20 H20 Cl4 N2 O2 -","- C20 H20 Cl4 N2 O2 -","- C40 H40 Cl8 N4 O4 -","2","1","VP3025","Kaspiaruk, Hanna; Checińska, Lilianna","A comparison of three crystalline forms of miconazole: solvent-free, ethanol monosolvate and hemihydrate","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004909","","","0.71073","MoKα","","0.0522","0.0362","","","0.091","0.0971","","","","","","1.04","","","","has coordinates,has Fobs","275475","2022-05-17","01:44:00",""
"2022609","8.063","0.0003","33.261","0.0016","16.5481","0.0007","90","","117.864","0.003","90","","3923.4","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>RS</i>)-1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1<i>H</i>-imidazole hemihydrate","","- C18 H15 Cl4 N2 O1.5 -","- C18 H15 Cl4 N2 O1.5 -","- C144 H120 Cl32 N16 O12 -","8","2","VP3025","Kaspiaruk, Hanna; Checińska, Lilianna","A comparison of three crystalline forms of miconazole: solvent-free, ethanol monosolvate and hemihydrate","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004909","","","0.71073","MoKα","","0.0784","0.0448","","","0.0965","0.1077","","","","","","1.028","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:44",""
"2022610","9.9301","0.0011","10.1686","0.001","12.7882","0.0014","80.948","0.003","71.899","0.003","88.682","0.003","1211.6","0.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","<i>fac</i>-Tricarbonyl(triphenylphosphane-κ<i>P</i>)(tropolonato-κ^2^<i>O</i>,<i>O</i>')rhenium(I)","","- C28 H20 O5 P Re -","- C28 H20 O5 P Re -","- C56 H40 O10 P2 Re2 -","2","1","OC3014","Schutte-Smith, Marietjie; Visser, Hendrik Gideon","Crystal and molecular structures of <i>fac</i>-[Re(Bid)(PPh~3~)(CO)~3~] [Bid is tropolone (TropH) and tribromotropolone (TropBr~3~H)]","Acta Crystallographica Section C","2022","78","6","","","10.1107/S205322962200465X","","","0.71073","MoKα","","0.0152","0.0149","","","0.0376","0.0378","","","","","","1.076","","","","has coordinates,has Fobs","275501","2022-05-18","01:31:55",""
"2022611","8.5413","0.0012","8.7024","0.0013","20.376","0.003","102.221","0.005","93.891","0.005","109.093","0.005","1383.3","0.4","104","2","104","2","","","","","","","","6","P -1","-P 1","2","","<i>fac</i>-Tricarbonyl(3,5,7-tribromotropolonato-κ^2^<i>O</i>,<i>O</i>')(triphenylphosphane-κ<i>P</i>)rhenium(I)","","- C28 H17 Br3 O5 P Re -","- C28 H17 Br3 O5 P Re -","- C56 H34 Br6 O10 P2 Re2 -","2","1","OC3014","Schutte-Smith, Marietjie; Visser, Hendrik Gideon","Crystal and molecular structures of <i>fac</i>-[Re(Bid)(PPh~3~)(CO)~3~] [Bid is tropolone (TropH) and tribromotropolone (TropBr~3~H)]","Acta Crystallographica Section C","2022","78","6","","","10.1107/S205322962200465X","","","0.71073","MoKα","","0.0394","0.0288","","","0.0571","0.0618","","","","","","1.063","","","","has coordinates,has Fobs","275501","2022-05-18","01:31:56",""
"2022612","14.987","0.003","10.835","0.002","15.997","0.003","90","","100.49","0.03","90","","2554.2","0.9","193","2","193","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","<i>catena</i>-Poly[[(trifluoromethanesulfonato-κ<i>O</i>)silver(I)]-μ-2-methylenepropane-1,3-diyl dinicotinate-κ^2^<i>N</i>:<i>N</i>'] chloroform monosolvate","","- C18 H15 Ag Cl3 F3 N2 O7 S -","- C18 H15 Ag Cl3 F3 N2 O7 S -","- C72 H60 Ag4 Cl12 F12 N8 O28 S4 -","4","1","JX3070","Jo, Seong Min; Noh, Tae Hwan","Solvent media as the driving force in the formation of one-dimensional silver(I) coordination polymers with 2-methylidene-1,3-bis(nicotinoyloxy)propane","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004818","","","0.71073","MoKα","","0.0482","0.0432","","","0.1183","0.124","","","","","","1.035","","","","has coordinates,has Fobs","275569","2022-05-20","01:39:54",""
"2022613","8.4347","0.0003","15.5581","0.0006","14.9879","0.0006","90","","100.31","0.001","90","","1935.07","0.13","173","2","173","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[(trifluoromethanesulfonato-κ<i>O</i>)silver(I)]-μ-2-methylenepropane-1,3-diyl dinicotinate-κ^2^<i>N</i>:<i>N</i>']","","- C17 H14 Ag F3 N2 O7 S -","- C17 H14 Ag F3 N2 O7 S -","- C68 H56 Ag4 F12 N8 O28 S4 -","4","1","JX3070","Jo, Seong Min; Noh, Tae Hwan","Solvent media as the driving force in the formation of one-dimensional silver(I) coordination polymers with 2-methylidene-1,3-bis(nicotinoyloxy)propane","Acta Crystallographica Section C","2022","78","6","","","10.1107/S2053229622004818","","","0.71073","MoKα","","0.0328","0.03","","","0.0762","0.0803","","","","","","1.052","","","","has coordinates,has Fobs","275569","2022-05-20","01:39:57",""
"2022614","10.5989","0.0001","10.5989","0.0001","28.4478","0.0002","90","","90","","120","","2767.58","0.04","293","2","293","2","","","","","","","","4","P 31 2 1","P 31 2""","152","Turinabol hemihydrate","4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one hemihydrate","","- C20 H28 Cl O2.5 -","- C20 H28 Cl O2.5 -","- C120 H168 Cl6 O15 -","6","1","VP3023","Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe","Solid forms and β-cyclodextrin complexation of turinabol","Acta Crystallographica Section C","2022","78","5","305","313","10.1107/S2053229622004004","","x-ray","1.54184","CuKα","","0.032","0.0311","","","0.0823","0.0832","","","","","","1.073","","","","has coordinates,has Fobs","275878","2022-06-07","13:20:36",""
"2022615","10.8409","0.0003","10.225","0.0002","16.4751","0.0005","90","","93.759","0.002","90","","1822.31","0.08","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","Turinabol","4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one","","- C20 H27 Cl O2 -","- C20 H27 Cl O2 -","- C80 H108 Cl4 O8 -","4","2","VP3023","Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe","Solid forms and β-cyclodextrin complexation of turinabol","Acta Crystallographica Section C","2022","78","5","305","313","10.1107/S2053229622004004","","x-ray","1.54184","CuKα","","0.0513","0.0458","","","0.1284","0.1357","","","","","","1.084","","","","has coordinates,has Fobs","275878","2022-06-07","13:20:47",""
"2022616","10.70311","0.0001","10.70311","0.0001","68.7275","0.0008","90","","90","","90","","7873.19","0.14","293","2","293","2","","","","","","","","4","P 43 21 2","P 4nw 2abw","96","Turinabol acetic acid solvate hydrate","4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one acetic acid hemisolvate hemihydrate","","- C42 H60 Cl2 O7 -","- C42 H60 Cl2 O7 -","- C336 H480 Cl16 O56 -","8","1","VP3023","Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe","Solid forms and β-cyclodextrin complexation of turinabol","Acta Crystallographica Section C","2022","78","5","305","313","10.1107/S2053229622004004","","","1.54184","CuKα","","0.0451","0.0417","","","0.0959","0.0978","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","275878","2022-06-07","13:20:50",""
"2022617","10.3088","0.0003","12.9337","0.0003","29.6661","0.0007","90","","90","","90","","3955.41","0.17","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Turinabol_2,2,2_trifluoroethanol_solvate","4-Chloro-17β-hydroxy-17α-methylandrosta-1,4-dien-3-one 2,2,2_trifluoroethanol hemisolvate","","- C42 H57 Cl2 F3 O5 -","- C42 H57 Cl2 F3 O5 -","- C168 H228 Cl8 F12 O20 -","4","1","VP3023","Turza, Alexandru; Ulici, Adelina; Muresan-Pop, Marieta; Borodi, Gheorghe","Solid forms and β-cyclodextrin complexation of turinabol","Acta Crystallographica Section C","2022","78","5","305","313","10.1107/S2053229622004004","","x-ray","1.54184","CuKα","","0.061","0.0471","","","0.114","0.1279","","","","","","1.043","","","","has coordinates,has Fobs","275878","2022-06-07","13:20:55",""
"2022618","9.0957","0.0003","17.4571","0.0004","11.5422","0.0003","90","","95.107","0.003","90","","1825.45","0.09","293.54","0.1","293.54","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[tetra-μ~2~-acetato-bis(μ~6~-biphenyl-3,3',5,5'-tetracarboxylato)tetrakis(dimethylacetamide)tetraholmium(III)] pentahydrate]","","- C56 H70 Ho4 N4 O33 -","- C56 H70 Ho4 N4 O33 -","- C56 H70 Ho4 N4 O33 -","1","0.25","OC3015","Zhou, Juan; Zhang, Xinlei; Zi, Wenwen; Zhou, Lian","Two-dimensional rare-earth-metal coordination polymers based on biphenyl-3,3',5,5'-tetracarboxylic acid displaying luminescence","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622005678","","x-ray","0.71073","MoKα","","0.038","0.0318","","","0.0777","0.0816","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","275901","2022-06-08","02:12:01",""
"2022619","9.3197","0.0004","17.6285","0.0006","11.2707","0.0004","90","","94.131","0.004","90","","1846.88","0.12","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[tetra-μ~2~-acetato-bis(μ~6~-biphenyl-3,3',5,5'-tetracarboxylato)tetrakis(dimethylacetamide)tetraeuropium(III)] dimethylacetamide disolvate dihydrate]","","- C64 H82 Eu4 N6 O32 -","- C64 H82 Eu4 N6 O32 -","- C64 H82 Eu4 N6 O32 -","1","0.25","OC3015","Zhou, Juan; Zhang, Xinlei; Zi, Wenwen; Zhou, Lian","Two-dimensional rare-earth-metal coordination polymers based on biphenyl-3,3',5,5'-tetracarboxylic acid displaying luminescence","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622005678","","","0.71073","MoKα","","0.0694","0.0469","","","0.0944","0.1045","","","","","","1.101","","","","has coordinates,has disorder,has Fobs","275901","2022-06-08","02:12:02",""
"2022620","7.2057","0.0003","11.0792","0.0004","41.2346","0.0016","90","","90","","90","","3291.9","0.2","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-Phenyltetrahydropyrimido[4,5-<i>c</i>]pyridazine 2'-deoxyribonucleoside","","- C17 H20 N4 O5 -","- C17 H20 N4 O5 -","- C136 H160 N32 O40 -","8","2","CU3182","Mei, Hui; Budow-Busse, Simone; Kondhare, Dasharath; Eickmeier, Henning; Reuter, Hans; Seela, Frank","The 2'-deoxyribofuranoside of 3-phenyltetrahydropyrimido[4,5-<i>c</i>]pyridazin-7-one: a bicyclic nucleoside with sugar residues in <i>N</i> and <i>S</i> conformations, and its molecular recognition","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622005964","","","0.71073","MoKα","","0.063","0.0453","","","0.0893","0.0962","","","","","","1.072","","","","has coordinates,has Fobs","276016","2022-06-14","01:54:22",""
"2022621","4.9916","0.0005","10.8497","0.0012","10.0075","0.001","90","","98.411","0.003","90","","536.15","0.1","296","","296","","","","","","","","","5","P 1 c 1","P -2yc","7","","<i>N</i>-(Thiophen-2-ylmethyl)thiophene-2-carboxamide","","- C10 H9 N O S2 -","- C10 H9 N O S2 -","- C20 H18 N2 O2 S4 -","2","1","EF3029","Çakmak, Şükriye; Demircioğlu, Zeynep; Uzun, Serap; Veyisoğlu, Aysel; Yakan, Hasan; Ersanli, Cem Cüneyt","Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of <i>N</i>-(thiophen-2-ylmethyl)thiophene-2-carboxamide","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622006283","","","0.71073","MoKα","","0.0545","0.0468","","","0.1137","0.1192","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","276217","2022-06-24","02:10:05",""
"2022622","9.4539","0.0006","29.9892","0.0015","13.1934","0.001","90","","106.454","0.007","90","","3587.3","0.4","173","","173","","","","","","","","","4","C 1 c 1","C -2yc","9","","5-Aminotetrazole–3,5-dihydroxybenzoic acid–water (1/4/6)","","- C29 H39 N5 O22 -","- C29 H39 N5 O22 -","- C116 H156 N20 O88 -","4","1","ZO3022","Nirmal Ram, Jeyaraman Selvaraj; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Cordes, David Bradford","Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622006519","","x-ray","0.71073","MoKα","","0.17","0.0664","","","0.1179","0.1519","","","","","","0.976","","","","has coordinates,has Fobs","276306","2022-06-28","01:47:50",""
"2022623","6.2591","0.0003","11.1312","0.0005","17.2257","0.0009","90","","98.646","0.005","90","","1186.5","0.1","173","","173","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-Aminotetrazolium 3,5-dinitrosalicylate","","- C8 H7 N7 O7 -","- C8 H7 N7 O7 -","- C32 H28 N28 O28 -","4","1","ZO3022","Nirmal Ram, Jeyaraman Selvaraj; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Cordes, David Bradford","Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5-aminotetrazole with hydroxy- and nitro-substituted carboxylic acids","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622006519","","x-ray","1.54184","CuKα","","0.0443","0.0409","","","0.1124","0.1142","","","","","","1.042","","","","has coordinates,has Fobs","276306","2022-06-28","01:47:51",""
"2022624","23.7648","0.0005","8.5785","0.0002","6.9373","0.0002","90","","90","","90","","1414.28","0.06","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","4-Carboxy-2-(pyrazin-2-yl)quinolin-1-ium chloride dihydrate","","- C14 H14 Cl N3 O4 -","- C14 H14 Cl N3 O4 -","- C56 H56 Cl4 N12 O16 -","4","1","DG3031","Kochel, Andrzej; Hołyńska, Małgorzata; Twaróg, Kamil; Jezierska, Aneta; Panek, Jarosław J.; Wojaczyński, Jacek","A new mixed-valence Cu^I^/Cu^II^ three-dimensional coordination polymer constructed with an <i>N</i>,<i>O</i>-donor ligand generated <i>via</i> solvothermal synthesis: structural features and magnetic properties","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622005812","","","1.5418","CuKα","","0.0297","0.0266","","","0.0615","0.0639","","","","","","1.044","","","","has coordinates,has Fobs","276307","2022-06-28","01:48:48",""
"2022625","21.9637","0.0008","12.4106","0.0003","11.5844","0.0004","90","","90","","90","","3157.71","0.18","100","2","100","2","","","","","","","","7","P b c n","-P 2n 2ab","60","","Poly[[diaquabis[μ~4~-2-(pyrazin-2-yl)quinoline-4-carboxylato]dicopper(I)copper(II)] bis(tetrafluoridoborate)]","","- C28 H20 B2 Cu3 F8 N6 O6 -","- C28 H20 B2 Cu3 F8.006 N6 O6 -","- C112 H80 B8 Cu12 F32.024 N24 O24 -","4","0.5","DG3031","Kochel, Andrzej; Hołyńska, Małgorzata; Twaróg, Kamil; Jezierska, Aneta; Panek, Jarosław J.; Wojaczyński, Jacek","A new mixed-valence Cu^I^/Cu^II^ three-dimensional coordination polymer constructed with an <i>N</i>,<i>O</i>-donor ligand generated <i>via</i> solvothermal synthesis: structural features and magnetic properties","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622005812","","","1.54178","CuKα","","0.0357","0.0316","","","0.084","0.088","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","276307","2022-06-28","01:48:49",""
"2022626","9.4503","0.0008","12.7805","0.0011","10.9605","0.0009","90","","100.687","0.001","90","","1300.84","0.19","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,6-Diethynylpyridine–<i>N</i>-iodosuccinimide (1/1)","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","EF3030","Bosch, Eric; Bowling, Nathan P.","Co-operative halogen bonds and nonconventional <i>sp</i>-C—H···O hydrogen bonds in 1:1 cocrystals formed between diethynylpyridines and <i>N</i>-halosuccinimides","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622006635","","","0.71073","MoKα","","0.0292","0.0254","","","0.0529","0.0551","","","","","","1.052","","","","has coordinates,has Fobs","276425","2022-06-30","01:58:51",""
"2022627","10.4088","0.0009","5.32","0.0004","23.5462","0.0019","90","","91.606","0.001","90","","1303.35","0.18","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,5-Diethynylpyridine–<i>N</i>-iodosuccinimide (1/1)","","- C13 H9 I N2 O2 -","- C13 H9 I N2 O2 -","- C52 H36 I4 N8 O8 -","4","1","EF3030","Bosch, Eric; Bowling, Nathan P.","Co-operative halogen bonds and nonconventional <i>sp</i>-C—H···O hydrogen bonds in 1:1 cocrystals formed between diethynylpyridines and <i>N</i>-halosuccinimides","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622006635","","","0.71073","MoKα","","0.0308","0.0219","","","0.0441","0.0463","","","","","","1.017","","","","has coordinates,has Fobs","276425","2022-06-30","01:58:52",""
"2022628","10.2264","0.0009","5.3123","0.0005","23.281","0.002","90","","92.048","0.001","90","","1263.9","0.2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,5-Diethynylpyridine–<i>N</i>-bromosuccinimide (1/1)","","- C13 H9 Br N2 O2 -","- C13 H9 Br N2 O2 -","- C52 H36 Br4 N8 O8 -","4","1","EF3030","Bosch, Eric; Bowling, Nathan P.","Co-operative halogen bonds and nonconventional <i>sp</i>-C—H···O hydrogen bonds in 1:1 cocrystals formed between diethynylpyridines and <i>N</i>-halosuccinimides","Acta Crystallographica Section C","2022","78","7","","","10.1107/S2053229622006635","","","0.71073","MoKα","","0.0326","0.025","","","0.0617","0.0641","","","","","","1.061","","","","has coordinates,has Fobs","276425","2022-06-30","01:58:52",""
"2022645","7.7235","0.0007","9.4051","0.0007","10.5846","0.0009","112.585","0.003","102.828","0.004","92.852","0.003","684.36","0.1","298","1","298","1","","","","","","","","4","P -1","-P 1","2","","<i>catena</i>-Poly[[(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II)]-di-μ-azido-κ^2^<i>N</i>^1^:<i>N</i>^3^-[(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II)]-di-μ-azido-κ^2^<i>N</i>^1^:<i>N</i>^1^]","","- C12 H12 Fe N8 -","- C12 H12 Fe N8 -","- C24 H24 Fe2 N16 -","2","1","DG3032","Setifi, Zouaoui; Bernès, Sylvain; Geiger, David K.; Setifi, Fatima; Reedijk, Jan","Concomitant dimorphism in poly[di-μ-azido-(5,5'-dimethyl-2,2'-bipyridine)iron(II)]","Acta Crystallographica Section C","2022","78","8","","","10.1107/S2053229622006908","","","0.71073","MoKα","","0.0782","0.0474","","","0.1037","0.1281","","","","","","1.141","","","","has coordinates,has Fobs","276891","2022-07-23","03:53:48",""
"2022646","7.4901","0.0002","18.3242","0.0005","10.6219","0.0003","90","","110.017","0.001","90","","1369.79","0.07","298","1","298","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II)]-di-μ-azido-κ^2^<i>N</i>^1^:<i>N</i>^3^-[(5,5'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II)]-di-μ-azido-κ^2^<i>N</i>^1^:<i>N</i>^1^]","","- C12 H12 Fe N8 -","- C12 H12 Fe N8 -","- C48 H48 Fe4 N32 -","4","1","DG3032","Setifi, Zouaoui; Bernès, Sylvain; Geiger, David K.; Setifi, Fatima; Reedijk, Jan","Concomitant dimorphism in poly[di-μ-azido-(5,5'-dimethyl-2,2'-bipyridine)iron(II)]","Acta Crystallographica Section C","2022","78","8","","","10.1107/S2053229622006908","","","0.71073","MoKα","","0.0543","0.0331","","","0.077","0.0887","","","","","","1.066","","","","has coordinates,has Fobs","276891","2022-07-23","03:53:48",""
"2022647","8.7252","0.0004","7.7772","0.0004","10.7406","0.0005","90","","97.969","0.001","90","","721.79","0.06","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Creatininium bromide","2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium bromide","","- C4 H8 Br N3 O -","- C4 H8 Br N3 O -","- C16 H32 Br4 N12 O4 -","4","1","DG3030","Jeyaraman Selvaraj, Nirmalram; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Jegan Jennifer, Samson; Mathivathanan, Logesh; Abdul Razak, Ibrahim","Synthesis, crystal structure determination and Hirshfeld surface analysis of three new salt forms of creatinine with hydrobromic acid, 3-aminobenzoic acid and 3,5-dinitrobenzoic acid","Acta Crystallographica Section C","2022","78","8","","","10.1107/S2053229622006684","","","0.71073","MoKα","","0.0289","0.0215","","","0.0464","0.0494","","","","","","1.063","","","","has coordinates,has Fobs","276892","2022-07-23","03:54:51",""
"2022648","7.9887","0.0004","6.6098","0.0003","11.4753","0.0006","90","","102.08","0.002","90","","592.52","0.05","296","2","296","2","","","","","","","","4","P 1 21 1","P 2yb","4","Creatininium 3-aminobenzoate","2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 3-aminobenzoate","","- C11 H14 N4 O3 -","- C11 H14 N4 O3 -","- C22 H28 N8 O6 -","2","1","DG3030","Jeyaraman Selvaraj, Nirmalram; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Jegan Jennifer, Samson; Mathivathanan, Logesh; Abdul Razak, Ibrahim","Synthesis, crystal structure determination and Hirshfeld surface analysis of three new salt forms of creatinine with hydrobromic acid, 3-aminobenzoic acid and 3,5-dinitrobenzoic acid","Acta Crystallographica Section C","2022","78","8","","","10.1107/S2053229622006684","","","0.71073","MoKα","","0.0589","0.0458","","","0.1159","0.1264","","","","","","1.041","","","","has coordinates,has Fobs","276892","2022-07-23","03:54:51",""
"2022649","5.4175","0.0008","22.634","0.003","11.3668","0.0016","90","","98.696","0.003","90","","1377.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Creatininium 3,5-dinitrobenzoate","2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 3,5-dinitrobenzoate","","- C11 H11 N5 O7 -","- C11 H11 N5 O7 -","- C44 H44 N20 O28 -","4","1","DG3030","Jeyaraman Selvaraj, Nirmalram; Sathya, Udhayasuriyan; Gomathi, Sundaramoorthy; Jegan Jennifer, Samson; Mathivathanan, Logesh; Abdul Razak, Ibrahim","Synthesis, crystal structure determination and Hirshfeld surface analysis of three new salt forms of creatinine with hydrobromic acid, 3-aminobenzoic acid and 3,5-dinitrobenzoic acid","Acta Crystallographica Section C","2022","78","8","","","10.1107/S2053229622006684","","","0.71073","MoKα","","0.0877","0.0653","","","0.1786","0.1961","","","","","","1.028","","","","has coordinates,has Fobs","276892","2022-07-23","03:54:51",""
"2022650","5.781","0.002","12.717","0.002","14.655","0.003","67.751","0.018","78.78","0.03","82.94","0.02","976.7","0.4","120.01","0.1","120.01","0.1","","","","","","","","6","P -1","-P 1","2","","4-Bromo-<i>N</i>-(5,6-diphenyl-2<i>H</i>-1,2,4-triazin-3-ylidene)benzenesulfonamide","","- C21 H15 Br N4 O2 S -","- C21 H15 Br N4 O2 S -","- C42 H30 Br2 N8 O4 S2 -","2","1","EF3031","Branowska, Danuta; Wysocki, Waldemar; Wolińska, Ewa; Koc, Karolina; Stańska, Katarzyna; Mirosław, Barbara; Karczmarzyk, Zbigniew","Synthesis, structure and sulfonamide–sulfonimide tautomerism of sulfonamide–1,2,4-triazine derivatives","Acta Crystallographica Section C Structural Chemistry","2022","78","9","","","10.1107/S2053229622007781","","x-ray","1.54184","CuKα","","0.1197","0.0792","","","0.2068","0.251","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","277166","2022-08-09","02:26:35",""
"2022651","10.919","0.002","8.0871","0.0016","24.875","0.005","90","","96.65","0.03","90","","2181.8","0.7","120.01","0.1","120.01","0.1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Methyl 2-{[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfamoyl]methyl}benzoate","","- C24 H20 N4 O4 S -","- C24 H20 N4 O4 S -","- C96 H80 N16 O16 S4 -","4","1","EF3031","Branowska, Danuta; Wysocki, Waldemar; Wolińska, Ewa; Koc, Karolina; Stańska, Katarzyna; Mirosław, Barbara; Karczmarzyk, Zbigniew","Synthesis, structure and sulfonamide–sulfonimide tautomerism of sulfonamide–1,2,4-triazine derivatives","Acta Crystallographica Section C Structural Chemistry","2022","78","9","","","10.1107/S2053229622007781","","x-ray","1.54178","CuKα","","0.0878","0.0695","","","0.2072","0.2526","","","","","","1.18","","","","has coordinates,has Fobs","277166","2022-08-09","02:26:38",""
"2022652","16.8354","0.001","6.787","0.0004","10.1499","0.0006","90","","93.71","0.003","90","","1157.32","0.12","293","2","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","Tetralithium cadmium digermanium heptasulfide","","- Cd Ge2 Li4 S7 -","- Cd Ge2 Li4 S7 -","- Cd4 Ge8 Li16 S28 -","4","1","WP3029","Craig, Andrew J.; Shin, Seung Han; Cho, Jeong Bin; Balijapelly, Srikanth; Kelly, Jordan C.; Stoyko, Stanislav S.; Choudhury, Amitava; Jang, Joon I.; Aitken, Jennifer A.","Crystal structure, electronic structure, and optical properties of the novel Li~4~CdGe~2~S~7~, a wide-bandgap quaternary sulfide with a polar structure derived from lonsdaleite","Acta Crystallographica Section C","2022","78","9","","","10.1107/S2053229622008014","","","0.71073","MoKα","","0.0104","0.0102","","","0.0239","0.0239","","","","","","1.076","","","","has coordinates,has Fobs","277355","2022-08-23","01:40:00",""
"2022653","6.7134","0.0005","15.9685","0.0011","13.3879","0.0008","90","","93.999","0.002","90","","1431.73","0.17","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-(2-Hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide","","- C16 H17 N O4 -","- C16 H17 N O4 -","- C64 H68 N4 O16 -","4","1","ZO3025","Çakmak, Şükriye; Aycan, Tuğba; Öztürk, Filiz; Veyisoğlu, Aysel","Design, synthesis and spectroscopic and structural characterization of novel <i>N</i>-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology","Acta Crystallographica Section C","2022","78","9","","","10.1107/S2053229622008257","","","0.71073","MoKα","","0.0845","0.0531","","","0.1316","0.157","","","","","","1.076","","","","has coordinates,has Fobs","277421","2022-08-27","02:30:33",""
"2022654","12.5769","0.0003","7.5529","0.0004","18.5933","0.0003","90","","99.863","0.002","90","","1740.11","0.11","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[μ~2~-4,4'-bis(2-methylimidazol-1-yl)biphenyl-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis[μ~3~-2-(2-carboxylatophenyl)acetato-κ^5^<i>O</i>,<i>O</i>':<i>O</i>',<i>O</i>'':<i>O</i>'']dicadmium(II)],","","- C19 H15 Cd N2 O4 -","- C19 H15 Cd N2 O4 -","- C76 H60 Cd4 N8 O16 -","4","1","DG3033","Shen, Hong","A new two-dimensional cadmium(II) coordination polymer based on the asymmetric dicarboxylic acid homophthalic acid: synthesis, structure and properties","Acta Crystallographica Section C","2022","78","9","","","10.1107/S2053229622008476","","","0.71073","MoKα","","0.0337","0.0249","","","0.0535","0.0579","","","","","","1.114","","","","has coordinates,has Fobs","277422","2022-08-27","02:31:08",""
"2022655","20.3512","0.0013","6.4815","0.0004","18.049","0.001","90","","100.452","0.003","90","","2341.3","0.2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>trans</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>RS</i>,14<i>SR</i>)-4,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) tetrachloridoferrate","","- C14 H32 Cl6 Fe2 N4 -","- C14 H32 Cl6 Fe2 N4 -","- C56 H128 Cl24 Fe8 N16 -","4","0.5","LF3128","DeLancey, Stephanie S.; Clendening, Reese A.; Zeller, Matthias; Ren, Tong","Geometric isomers of dichloridoiron(III) complexes of CTMC (5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)","Acta Crystallographica Section C","2022","78","9","507","514","10.1107/S205322962200849X","","","0.71073","MoKα","","0.0431","0.0271","","","0.0605","0.0669","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","277477","2022-08-31","01:49:23",""
"2022656","8.1632","0.0004","20.847","0.0012","12.1387","0.0007","90","","95.024","0.002","90","","2057.8","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","<i>trans</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>RS</i>,14<i>SR</i>)-4,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) chloride methanol monosolvate","","- C15 H36 Cl3 Fe N4 O -","- C15 H36 Cl3 Fe N4 O -","- C60 H144 Cl12 Fe4 N16 O4 -","4","1","LF3128","DeLancey, Stephanie S.; Clendening, Reese A.; Zeller, Matthias; Ren, Tong","Geometric isomers of dichloridoiron(III) complexes of CTMC (5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)","Acta Crystallographica Section C","2022","78","9","507","514","10.1107/S205322962200849X","","","0.71073","MoKα","","0.0354","0.0243","","","0.0554","0.0608","","","","","","1.036","","","","has coordinates,has Fobs","277477","2022-08-31","01:49:27",""
"2022657","9.2912","0.0012","11.9579","0.0019","17.267","0.003","90","","90","","90","","1918.4","0.5","150","2","150","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","<i>cis</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>SR</i>,14<i>RS</i>)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) chloride","","- C14 H32 Cl3 Fe N4 -","- C14 H32 Cl3 Fe N4 -","- C56 H128 Cl12 Fe4 N16 -","4","0.5","LF3128","DeLancey, Stephanie S.; Clendening, Reese A.; Zeller, Matthias; Ren, Tong","Geometric isomers of dichloridoiron(III) complexes of CTMC (5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)","Acta Crystallographica Section C","2022","78","9","507","514","10.1107/S205322962200849X","","","1.54178","CuKα","","0.0992","0.0655","","","0.1679","0.1961","","","","","","1.077","","","","has coordinates,has disorder,has Fobs","277477","2022-08-31","01:49:27",""
"2022661","6.1202","0.0003","25.213","0.001","10.5669","0.0004","90","","106.403","0.002","90","","1564.2","0.12","100","0.2","100","0.2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate","2-Amino-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate","","- C15 H23 N3 O3 S -","- C15 H23 N3 O3 S -","- C60 H92 N12 O12 S4 -","4","1","ZO3026","Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys","Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008464","","","0.71073","MoKα","","0.0799","0.049","","","0.1149","0.1288","","","","","","1.023","","","","has coordinates,has Fobs","277787","2022-09-13","01:48:20",""
"2022662","8.504","0.003","12.229","0.005","15.834","0.006","102.194","0.008","91.589","0.007","95.875","0.008","1599","1.1","120","","120","","","","","","","","","5","P -1","-P 1","2","2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate","2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate","","- C14 H21 N3 O4 S -","- C14 H21 N3 O4 S -","- C56 H84 N12 O16 S4 -","4","2","ZO3026","Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys","Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008464","","","0.71073","MoKα","","0.2316","0.0854","","","0.1204","0.1529","","","","","","1.014","","","","has coordinates,has Fobs","277787","2022-09-13","01:48:23",""
"2022663","8.2022","0.0005","6.3857","0.0004","34.166","0.002","90","","110.022","0.001","90","","1681.35","0.18","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate monohydrate","2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate monohydrate","","- C14 H23 N3 O5 S -","- C14 H23 N3 O5 S -","- C56 H92 N12 O20 S4 -","4","1","ZO3026","Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys","Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008464","","","0.71073","MoKα","","0.064","0.0505","","","0.0966","0.1014","","","","","","1.011","","","","has coordinates,has Fobs","277787","2022-09-13","01:48:23",""
"2022664","6.2286","0.0004","8.5209","0.0004","16.2157","0.0007","84.881","0.002","79.671","0.002","84.66","0.002","840.68","0.08","295","","295","","","","","","","","","5","P -1","-P 1","2","2-Amino-8-thia-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate","2-Amino-8-thia-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate","","- C14 H21 N3 O3 S2 -","- C14 H21 N3 O3 S2 -","- C28 H42 N6 O6 S4 -","2","1","ZO3026","Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys","Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008464","","","0.71073","MoKα","","0.1077","0.0965","","","0.2109","0.2184","","","","","","1.047","","","","has coordinates,has Fobs","277787","2022-09-13","01:48:23",""
"2022665","8.4423","0.0003","12.0126","0.0004","20.3063","0.0006","100.315","0.001","96.533","0.001","95.678","0.002","1997.85","0.11","100","0.2","100","0.2","","","","","","","","5","P -1","-P 1","2","2-Amino-8-phenyl-1,5,8-triazaspiro[4.5]dec-1-en-5-ium tosylate","2-Amino-8-phenyl-1,5,8-triazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate","","- C20 H26 N4 O3 S -","- C20 H26 N4 O3 S -","- C80 H104 N16 O12 S4 -","4","2","ZO3026","Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys","Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008464","","","0.71073","MoKα","","0.0921","0.0525","","","0.1095","0.1281","","","","","","1.005","","","","has coordinates,has Fobs","277787","2022-09-13","01:48:23",""
"2022666","11.0524","0.0012","19.127","0.002","8.8414","0.001","90","","107.131","0.004","90","","1786.1","0.3","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3-(1<i>H</i>-Benzimidazol-1-yl)-<i>N</i>'-(tosyloxy)propanimidamide","3-(1<i>H</i>-1,3-benzimidazol-1-yl)-<i>N</i>'-{[(4-methylbenzene)sulfonyl]oxy}propanimidamide","","- C17 H18 N4 O3 S -","- C17 H18 N4 O3 S -","- C68 H72 N16 O12 S4 -","4","1","ZO3026","Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys","Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008464","","","0.71073","MoKα","","0.073","0.0454","","","0.1024","0.1099","","","","","","1.038","","","","has coordinates,has Fobs","277787","2022-09-13","01:48:24",""
"2022667","13.5921","0.0007","12.7103","0.0006","7.6215","0.0003","90","","103.133","0.002","90","","1282.25","0.1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(<i>E</i>)-4-(4-Fluorostyryl)-2-methylquinoline","(<i>E</i>)-4-[2-(4-Fluorophenyl)ethenyl]-2-methylquinoline","","- C18 H14 F N -","- C18 H14 F N -","- C72 H56 F4 N4 -","4","1","KY3221","Vera, Diana Rocío; Mantilla, Juan P.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of three new 2-methyl-4-styrylquinolines formed using Friedländer reactions between (2-aminophenyl)chalcones and acetone","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008634","","","0.71073","MoKα","","0.0588","0.0417","","","0.0897","0.0996","","","","","","1.047","","","","has coordinates,has Fobs","277788","2022-09-13","01:49:56",""
"2022668","17.2696","0.001","10.8096","0.0007","16.1495","0.0008","90","","91.44","0.002","90","","3013.8","0.3","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","(<i>E</i>)-2-Methyl-4-[4-(trifluoromethyl)styryl]quinoline","(<i>E</i>)-2-Methyl-4-{2-[4-(trifluoromethyl)phenyl]ethenyl}quinoline","","- C19 H14 F3 N -","- C19 H14 F3 N -","- C152 H112 F24 N8 -","8","1","KY3221","Vera, Diana Rocío; Mantilla, Juan P.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of three new 2-methyl-4-styrylquinolines formed using Friedländer reactions between (2-aminophenyl)chalcones and acetone","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008634","","","0.71073","MoKα","","0.0671","0.0474","","","0.1092","0.1213","","","","","","1.034","","","","has coordinates,has Fobs","277788","2022-09-13","01:50:06",""
"2022669","30.5651","0.0015","3.8629","0.0002","25.5357","0.0013","90","","110.497","0.002","90","","2824.1","0.3","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","(<i>E</i>)-4-(2,6-Dichlorostyryl)-2-methylquinoline","(<i>E</i>)-4-[2-(2,6-dichlorophenyl)ethenyl]-2-methylquinoline","","- C18 H13 Cl2 N -","- C18 H13 Cl2 N -","- C144 H104 Cl16 N8 -","8","1","KY3221","Vera, Diana Rocío; Mantilla, Juan P.; Palma, Alirio; Cobo, Justo; Glidewell, Christopher","Synthesis and spectroscopic and structural characterization of three new 2-methyl-4-styrylquinolines formed using Friedländer reactions between (2-aminophenyl)chalcones and acetone","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008634","","","0.71073","MoKα","","0.0349","0.0311","","","0.0762","0.0786","","","","","","1.067","","","","has coordinates,has Fobs","277788","2022-09-13","01:50:16",""
"2022670","6.72815","0.00004","11.24661","0.00006","15.51195","0.00008","90","","90","","90","","1173.77","0.011","99.8","0.4","99.8","0.4","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Hydronium (1<i>S</i>,4<i>R</i>)-(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate","","- C10 H18 O5 S -","- C10 H18 O5 S -","- C40 H72 O20 S4 -","4","1","YP3225","Cheng, Hong; Yan, Dingce; Wu, Liqing; Liang, Ping; Cai, Yuncheng; Li, Li","Chemical characterization, absolute configuration and optical purity of (1<i>S</i>)-(+)- and (1<i>R</i>)-(–)-10-camphorsulfonic acid","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008592","","x-ray","1.54184","CuKα","","0.0217","0.0217","","","0.0567","0.0567","","","","","","1.139","","","","has coordinates,has Fobs","277789","2022-09-13","01:50:54",""
"2022671","6.72595","0.00005","11.23408","0.00008","15.51954","0.00011","90","","90","","90","","1172.65","0.015","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Hydronium (1<i>R</i>,4<i>S</i>)-(7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl)methanesulfonate","","- C10 H18 O5 S -","- C10 H18 O5 S -","- C40 H72 O20 S4 -","4","1","YP3225","Cheng, Hong; Yan, Dingce; Wu, Liqing; Liang, Ping; Cai, Yuncheng; Li, Li","Chemical characterization, absolute configuration and optical purity of (1<i>S</i>)-(+)- and (1<i>R</i>)-(–)-10-camphorsulfonic acid","Acta Crystallographica Section C","2022","78","10","","","10.1107/S2053229622008592","","x-ray","1.54184","CuKα","","0.0222","0.0222","","","0.0587","0.0587","","","","","","1.139","","","","has coordinates,has Fobs","277789","2022-09-13","01:50:55",""
"2022672","6.8722","0.0002","11.0502","0.0003","11.209","0.0003","65.618","0.003","89.798","0.002","87.085","0.002","774.14","0.04","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1-Hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one dimethylformamide monosolvate","","- C17 H18 N4 O3 -","- C17 H18 N4 O3 -","- C34 H36 N8 O6 -","2","1","QF3056","Wójcicka, Anna; Becan, Lilianna; Rembiałkowska, Nina; Pyra, Anna; Bryndal, Iwona","Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one and its mono- and disubstituted ethyl acetates","Acta Crystallographica Section C","2022","78","10","559","569","10.1107/S2053229622009202","","x-ray","1.54184","CuKα","","0.0474","0.0441","","","0.1223","0.1252","","","","","","1.072","","","","has coordinates,has disorder,has Fobs","279111","2022-11-08","19:40:14",""
"2022673","17.4344","0.0003","13.08","0.0003","7.0192","0.0001","90","","92.315","0.001","90","","1599.37","0.05","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl [1-(2-ethoxy-2-oxoethoxy)-5-methyl-4-oxo-7-phenyl-3,4-dihydropyrido[3,4-<i>d</i>]pyridazin-3-yl]acetate","","- C18 H17 N3 O4 -","- C18 H17 N3 O4 -","- C72 H68 N12 O16 -","4","1","QF3056","Wójcicka, Anna; Becan, Lilianna; Rembiałkowska, Nina; Pyra, Anna; Bryndal, Iwona","Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one and its mono- and disubstituted ethyl acetates","Acta Crystallographica Section C","2022","78","10","559","569","10.1107/S2053229622009202","","x-ray","1.54184","CuKα","","0.0593","0.05","","","0.1184","0.1232","","","","","","1.096","","","","has coordinates,has Fobs","279111","2022-11-08","19:40:15",""
"2022674","8.679","0.002","8.751","0.002","15.137","0.004","92.24","0.02","106.06","0.03","109.46","0.03","1030.7","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Ethyl [(5-methyl-4-oxo-7-phenyl-3,4-dihydropyrido[3,4-<i>d</i>]pyridazin-1-yl)oxy]acetate","","- C22 H23 N3 O6 -","- C22 H23 N3 O6 -","- C44 H46 N6 O12 -","2","1","QF3056","Wójcicka, Anna; Becan, Lilianna; Rembiałkowska, Nina; Pyra, Anna; Bryndal, Iwona","Structure and cytotoxic properties of 1-hydroxy-5-methyl-7-phenylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one and its mono- and disubstituted ethyl acetates","Acta Crystallographica Section C","2022","78","10","559","569","10.1107/S2053229622009202","","x-ray","1.54184","CuKα","","0.103","0.0627","","","0.1474","0.165","","","","","","0.984","","","","has coordinates,has Fobs","279111","2022-11-08","19:40:15",""
"2022675","4.181","0.0005","15.0336","0.0017","6.797","0.0008","90","","96.506","0.002","90","","424.48","0.09","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","1,3-Diiodo-5-nitrobenzene","","- C6 H3 I2 N O2 -","- C6 H3 I2 N O2 -","- C12 H6 I4 N2 O4 -","2","0.5","DV3019","Bosch, Eric; Bowling, Nathan P.; Speetzen, Erin D.","A structural and computational comparison of close contacts and related intermolecular energies of interaction in the structures of 1,3-diiodo-5-nitrobenzene, 1,3-dibromo-5-nitrobenzene, and 1,3-dichloro-5-nitrobenzene","Acta Crystallographica Section C","2022","78","10","552","558","10.1107/S2053229622009275","","","0.71073","MoKα","","0.0196","0.0191","","","0.0402","0.0404","","","","","","1.345","","","","has coordinates,has Fobs","279112","2022-11-08","19:40:23",""
"2022676","3.9721","0.0007","14.164","0.002","6.7971","0.0011","90","","96.486","0.002","90","","379.96","0.11","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","1,3-Dibromo-5-nitrobenzene","","- C6 H3 Br2 N O2 -","- C6 H3 Br2 N O2 -","- C12 H6 Br4 N2 O4 -","2","0.5","DV3019","Bosch, Eric; Bowling, Nathan P.; Speetzen, Erin D.","A structural and computational comparison of close contacts and related intermolecular energies of interaction in the structures of 1,3-diiodo-5-nitrobenzene, 1,3-dibromo-5-nitrobenzene, and 1,3-dichloro-5-nitrobenzene","Acta Crystallographica Section C","2022","78","10","552","558","10.1107/S2053229622009275","","","0.71073","MoKα","","0.0355","0.0291","","","0.078","0.0812","","","","","","1.085","","","","has coordinates,has Fobs","279112","2022-11-08","19:40:23",""
"2022677","3.8115","0.0003","13.6452","0.0011","6.8976","0.0005","90","","94.632","0.001","90","","357.56","0.05","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","1,3-Dichloro-5-nitrobenzene","","- C6 H3 Cl2 N O2 -","- C6 H3 Cl2 N O2 -","- C12 H6 Cl4 N2 O4 -","2","0.5","DV3019","Bosch, Eric; Bowling, Nathan P.; Speetzen, Erin D.","A structural and computational comparison of close contacts and related intermolecular energies of interaction in the structures of 1,3-diiodo-5-nitrobenzene, 1,3-dibromo-5-nitrobenzene, and 1,3-dichloro-5-nitrobenzene","Acta Crystallographica Section C","2022","78","10","552","558","10.1107/S2053229622009275","","","0.71073","MoKα","","0.0303","0.0275","","","0.0691","0.0705","","","","","","1.117","","","","has coordinates,has Fobs","279112","2022-11-08","19:40:23",""
"2022679","8.4728","0.0003","6.01563","0.00018","6.1537","0.0002","90","","90","","90","","313.649","0.018","293","2","293","2","","","","","","","","2","P b c n","-P 2n 2ab","60","","Diiridium trisulfide","","- Ir2 S3 -","- Ir2 S3 -","- Ir8 S12 -","4","0.5","EP3024","Yoshiasa, Akira; Kitahara, Ginga; Tokuda, Makoto; Ishimaru, Satoko; Ono, Shin-ichiro; Terai, Kunihisa; Nakatsuka, Akihiko; Sugiyama, Kazumasa","Single-crystal structure refinements and Debye temperatures of Ir2S3 kashinite and Rh2S3 bowieite","Acta Crystallographica Section C Structural Chemistry","2022","78","11","","","10.1107/S2053229622009603","","","0.71073","MoKα","","0.0327","0.0174","","","0.0293","0.0318","","","","","","1.047","","","","has coordinates,has Fobs","278481","2022-10-07","01:48:10",""
"2022680","8.4672","0.0003","5.98537","0.00018","6.13921","0.00019","90","","90","","90","","311.131","0.017","293","2","293","2","","","","","","","","2","P b c n","-P 2n 2ab","60","","Dirhodium trisulfide","","- Rh2 S3 -","- Rh2 S3 -","- Rh8 S12 -","4","0.5","EP3024","Yoshiasa, Akira; Kitahara, Ginga; Tokuda, Makoto; Ishimaru, Satoko; Ono, Shin-ichiro; Terai, Kunihisa; Nakatsuka, Akihiko; Sugiyama, Kazumasa","Single-crystal structure refinements and Debye temperatures of Ir2S3 kashinite and Rh2S3 bowieite","Acta Crystallographica Section C Structural Chemistry","2022","78","11","","","10.1107/S2053229622009603","","","0.71073","MoKα","","0.021","0.0176","","","0.044","0.0451","","","","","","1.14","","","","has coordinates,has Fobs","278481","2022-10-07","01:48:11",""
"2022681","7.4465","0.0004","8.0745","0.0005","23.16","0.0013","90","","94.31","0.002","90","","1388.6","0.14","298","2","298","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","5-[(3-Carboxyphenoxy)methyl]isophthalic acid","5-[(3-Carboxyphenoxy)methyl]benzene-1,3-dicarboxylic acid","","- C16 H12 O7 -","- C16 H12 O7 -","- C64 H48 O28 -","4","1","EF3033","An, Yan-Yan; Su, Li-Jun; Zhao, Xin; Yan, Juan-Zhi","Cd^II^-based compound as a multi-responsive fluorescent probe for sensing Fe^III^ cations and Cr^VI^ oxyanions","Acta Crystallographica Section C","2022","78","11","","","10.1107/S2053229622009445","","","0.71073","MoKα","","0.1181","0.0628","","","0.1234","0.1466","","","","","","0.971","","","","has coordinates,has Fobs","278498","2022-10-08","01:46:07",""
"2022682","10.1105","0.0006","12.0603","0.0006","21.2013","0.0012","90","","103.067","0.0012","90","","2518.3","0.2","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[[μ~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)benzene]{μ~2~-5-[(3-carboxyphenoxy)methyl]isophthalato}cadmium(II)]","","- C28 H20 Cd N4 O7 -","- C28 H20 Cd N4 O7 -","- C112 H80 Cd4 N16 O28 -","4","1","EF3033","An, Yan-Yan; Su, Li-Jun; Zhao, Xin; Yan, Juan-Zhi","Cd^II^-based compound as a multi-responsive fluorescent probe for sensing Fe^III^ cations and Cr^VI^ oxyanions","Acta Crystallographica Section C","2022","78","11","","","10.1107/S2053229622009445","","","0.71073","MoKα","","0.0263","0.0237","","","0.0601","0.0614","","","","","","1.083","","","","has coordinates,has Fobs","278498","2022-10-08","01:46:08",""
"2022683","9.4726","0.0004","10.3","0.0005","15.3583","0.0007","73.378","0.002","88.382","0.002","86.4","0.002","1432.94","0.11","150","2","150","","","","","","","","","3","P 1","P 1","1","3,4-Bis-<i>O</i>-propargyl-1,2:5,6-di-<i>O</i>-isopropylidene-<i>D</i>-mannitol","(1<i>R</i>,2<i>R</i>)-1,2-Bis[(<i>R</i>)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-bis(prop-2-yn-1-yloxy)ethane","","- C18 H26 O6 -","- C18 H26 O6 -","- C54 H78 O18 -","3","3","OC3016","Mohammed, Adnan I.; Bhadbhade, Mohan M.; Read, Roger W.","3,4-Bis-<i>O</i>-propargyl-1,2:5,6-di-<i>O</i>-isopropylidene-<small>D</small>-mannitol: a study of multiple weak hydrogen bonds in the solid state","Acta Crystallographica Section C","2022","78","11","","","10.1107/S205322962200897X","","","0.71073","MoKα","","0.0264","0.0255","","","0.0643","0.065","","","","","","1.016","","","","has coordinates,has Fobs","278543","2022-10-12","02:03:47",""
"2022684","7.0903","0.0003","7.4318","0.0005","13.8071","0.0005","88.745","0.004","84.993","0.003","77.728","0.004","708.21","0.06","153","2","153","2","","","","","","","","4","P -1","-P 1","2","","Bis(1,2,3-tribromocyclopentadienyl)iron(II)","","- C10 H4.04 Br5.96 Fe -","- C10 H4.036 Br5.964 Fe -","- C20 H8.072 Br11.928 Fe2 -","2","1","QW3001","Blockhaus, Tobias; Sünkel, Karlheinz","Isolation and crystal and molecular structures of [(C5H2Br3)2Fe], [(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]","Acta Crystallographica Section C Structural Chemistry","2022","78","11","","","10.1107/S205322962200955X","","","0.71073","MoKα","","0.0622","0.0431","","","0.0832","0.0899","","","","","","1.088","","","","has coordinates,has disorder,has Fobs","278580","2022-10-14","01:47:15",""
"2022685","6.9395","0.0002","7.0548","0.0002","8.9271","0.0003","67.577","0.001","76.16","0.001","86.461","0.001","392.06","0.02","103","2","103","2","","","","","","","","4","P -1","-P 1","2","","Bis(1,2,3,4-tetrabromocyclopentadienyl)iron(II)","","- C10 H2 Br8 Fe -","- C10 H2 Br8 Fe -","- C10 H2 Br8 Fe -","1","0.5","QW3001","Blockhaus, Tobias; Sünkel, Karlheinz","Isolation and crystal and molecular structures of [(C5H2Br3)2Fe], [(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]","Acta Crystallographica Section C Structural Chemistry","2022","78","11","","","10.1107/S205322962200955X","","","0.71073","MoKα","","0.0529","0.0374","","","0.0713","0.0762","","","","","","1.063","","","","has coordinates,has Fobs","278580","2022-10-14","01:47:20",""
"2022686","8.9784","0.0003","14.0971","0.0004","15.8485","0.0004","90","","90.689","0.001","90","","2005.79","0.1","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(1-Bromomercurio-2,3,4,5-tetrabromocyclopentadienyl)(1,2,3,4,5-pentabromocyclopentadienyl)iron(II)","","- C10 Br10 Fe Hg -","- C10 Br10 Fe Hg -","- C40 Br40 Fe4 Hg4 -","4","1","QW3001","Blockhaus, Tobias; Sünkel, Karlheinz","Isolation and crystal and molecular structures of [(C5H2Br3)2Fe], [(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]","Acta Crystallographica Section C Structural Chemistry","2022","78","11","","","10.1107/S205322962200955X","","","0.71073","MoKα","","0.0565","0.0362","","","0.0833","0.092","","","","","","1.058","","","","has coordinates,has Fobs","278580","2022-10-14","01:47:26",""
"2022687","9.623","0.0007","10.13","0.0018","10.151","0.0018","104.686","0.012","103.935","0.014","98.024","0.015","907.6","0.3","173","2","173","2","","","","","","","","3","P -1","-P 1","2","1-Cyano-4-[<i>trans</i>-4-(<i>trans</i>-4-propylcyclohexyl)cyclohexyl]benzene","4-[<i>trans</i>-4-(<i>trans</i>-4-Propylcyclohexyl)cyclohexyl]benzonitrile","","- C22 H31 N -","- C22 H31 N -","- C44 H62 N2 -","2","1","YP3226","Gupta, Sakuntala; Das, Partha Pratim; Crispini, Alessandra; Scarpelli, Francesca; Borbone, Fabio; Centore, Roberto","Crystal and mesophase structure of a bicyclohexyl cyano mesogen","Acta Crystallographica Section C","2022","78","11","","","10.1107/S2053229622010105","","x-ray","0.71073","MoKα","","0.0626","0.0434","","","0.1245","0.1428","","","","","","1.063","","","","has coordinates,has Fobs","278766","2022-10-25","02:18:10",""
"2022688","15.0438","0.0007","13.42","0.0005","25.3937","0.0009","90","","100.933","0.004","90","","5033.6","0.4","174.1","","174.1","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[[(9,9-dimethyl-9<i>H</i>-xanthene-4,5-diyl)bis(diphenylphosphane)-κ^2^<i>P</i>,<i>P</i>'](pyridine-3-carbonitrile-κ<i>N</i>^3^)copper(I)] hexafluorophosphate dichloromethane trisolvate]","","- C48 H42 Cl6 Cu F6 N2 O P3 -","- C48 H42 Cl6 Cu F6 N2 O P3 -","- C192 H168 Cl24 Cu4 F24 N8 O4 P12 -","4","1","OV3163","Kong, Yu-Jie; Wang, Jian-Teng; Song, Li","A new heteroleptic cuprous polymer constructed by a cyanopyridine ligand exhibiting a supramolecular framework structure and luminescence","Acta Crystallographica Section C","2022","78","11","","","10.1107/S2053229622009809","","","0.71073","MoKα","","0.0871","0.0533","","","0.1276","0.1455","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","278873","2022-10-29","12:06:01",""
"2022689","9.7906","0.0005","9.6859","0.0005","9.8673","0.0005","90","","90","","90","","935.72","0.08","100","","100","","","","","","","","","5","P n m a","-P 2ac 2n","62","","2,4,6-Trimethylpyrylium tetrafluoroborate","","- C8 H11 B F4 O -","- C8 H11 B F4 O -","- C32 H44 B4 F16 O4 -","4","0.5","QZ3001","Mandal, Koushik; Sarkar, Sounak; Ghosh, Peuli; Hathwar, Venkatesha R.; Chopra, Deepak","Quantitative insights into noncovalent interactions involving halogen and tetrel bonds in 2,4,6-trimethylpyrylium tetrafluoroborate","Acta Crystallographica Section C","2022","78","11","","","10.1107/S2053229622009469","","","0.71073","MoKα","","0.0417","0.0354","","","0.0854","0.0896","","","","","","1.05","","","","has coordinates,has Fobs","278874","2022-10-29","12:06:47",""
"2022690","9.492","0.0006","10.0234","0.0007","12.0606","0.0008","81.515","0.002","74.038","0.002","67.798","0.002","1020.21","0.12","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","(4-Bromophenyl)(triphenylphosphanyl)borane","","- C24 H21 B Br P -","- C24 H21 B Br P -","- C48 H42 B2 Br2 P2 -","2","1","ZO3028","Allen, Caleb J.; Olden, Alex M.; Yates, James L.; Wheeler, Kraig A.; Abbey, Eric R.","Synthesis, crystal structure and Hirshfeld analysis of triphenylphosphine–(4-bromophenyl)borane","Acta Crystallographica Section C","2022","78","11","","","10.1107/S2053229622010002","","x-ray","1.54178","CuKα","","0.0257","0.0252","","","0.0629","0.0632","","","","","","1.049","","","","has coordinates,has Fobs","278875","2022-10-29","12:07:22",""
"2022693","7.1687","0.0004","10.6689","0.0007","23.4887","0.0015","90","","90","","90","","1796.47","0.19","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Danofloxacin dihydrate","(1<i>S</i>,4<i>S</i>)-5-(3-Carboxylato-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-2-methyl-2,5-diazabicyclo[2.2.1]heptan-2-ium dihydrate","","- C19 H24 F N3 O5 -","- C19 H24 F N3 O5 -","- C76 H96 F4 N12 O20 -","4","1","VP3026","Felczak, Aleksandra; Kalinowska-Lis, Urszula; Kusz, Joachim; Checińska, Lilianna","Zwitterionic <i>versus</i> neutral molecules of fluoroquinolones: crystal structure of danofloxacin dihydrate","Acta Crystallographica Section C","2022","78","12","","","10.1107/S2053229622010300","","x-ray","0.71073","MoKα","","0.0539","0.0426","","","0.1038","0.1081","","","","","","1.006","","","","has coordinates,has Fobs","279170","2022-11-10","02:46:34",""
"2022694","7.1815","0.0002","10.684","0.0003","23.5104","0.0007","90","","90","","90","","1803.89","0.09","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Danofloxacin dihydrate","(1<i>S</i>,4<i>S</i>)-5-(3-Carboxylato-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-2-methyl-2,5-diazabicyclo[2.2.1]heptan-2-ium dihydrate","","- C19 H24 F N3 O5 -","- C19 H24 F N3 O5 -","- C76 H96 F4 N12 O20 -","4","1","VP3026","Felczak, Aleksandra; Kalinowska-Lis, Urszula; Kusz, Joachim; Checińska, Lilianna","Zwitterionic <i>versus</i> neutral molecules of fluoroquinolones: crystal structure of danofloxacin dihydrate","Acta Crystallographica Section C","2022","78","12","","","10.1107/S2053229622010300","","","1.54184","CuKα","","0.0509","0.0464","","","0.1251","0.1308","","","","","","1.097","","","","has coordinates,has Fobs","279170","2022-11-10","02:46:38",""
"2022695","11.0392","0.0002","8.1756","0.0002","23.3673","0.0004","90","","90","","90","","2108.95","0.07","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-Iodo-5-(4-iodophenyl)-1,3,4-thiadiazole","","- C8 H4 I2 N2 S -","- C8 H4 I2 N2 S -","- C64 H32 I16 N16 S8 -","8","1","BS3004","De Silva, Viraj; Magueres, Pierre Le; Averkiev, Boris B.; Aakeröy, Christer B.","Competition between chalcogen and halogen bonding assessed through isostructural species","Acta Crystallographica Section C","2022","78","12","","","10.1107/S205322962201052X","","x-ray","1.54184","CuKα","","0.0293","0.0262","","","0.0691","0.0709","","","","","","1.088","","","","has coordinates","279171","2022-11-10","02:47:44",""
"2022696","11.1945","0.0005","7.1006","0.0003","25.4725","0.0009","90","","90","","90","","2024.75","0.14","100","0.1","100","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-Bromo-5-(4-bromophenyl)-1,3,4-selenadiazole","","- C8 H4 Br2 N2 Se -","- C8 H4 Br2 N2 Se -","- C64 H32 Br16 N16 Se8 -","8","1","BS3004","De Silva, Viraj; Magueres, Pierre Le; Averkiev, Boris B.; Aakeröy, Christer B.","Competition between chalcogen and halogen bonding assessed through isostructural species","Acta Crystallographica Section C","2022","78","12","","","10.1107/S205322962201052X","","x-ray","1.54184","CuKα","","0.0531","0.0442","","","0.104","0.1088","","","","","","1.048","","","","has coordinates,has Fobs","279171","2022-11-10","02:47:47",""
"2022697","11.1735","0.0004","7.1222","0.0002","26.1875","0.0008","90","","90","","90","","2084","0.11","100","0.1","100","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","2-Bromo-5-(4-iodophenyl)-1,3,4-selenadiazole","","- C8 H4 Br I N2 Se -","- C8 H4 Br I N2 Se -","- C64 H32 Br8 I8 N16 Se8 -","8","1","BS3004","De Silva, Viraj; Magueres, Pierre Le; Averkiev, Boris B.; Aakeröy, Christer B.","Competition between chalcogen and halogen bonding assessed through isostructural species","Acta Crystallographica Section C","2022","78","12","","","10.1107/S205322962201052X","","x-ray","0.71073","MoKα","","0.0362","0.0296","","","0.0656","0.0697","","","","","","1.082","","","","has coordinates,has Fobs","279171","2022-11-10","02:47:50",""
"2022698","10.9919","0.0002","6.9945","0.0001","26.4076","0.0004","90","","90","","90","","2030.29","0.06","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","2-Bromo-5-(4-iodophenyl)-1,3,4-thiadiazole","","- C8 H4 Br I N2 S -","- C8 H4 Br I N2 S -","- C64 H32 Br8 I8 N16 S8 -","8","1","BS3004","De Silva, Viraj; Magueres, Pierre Le; Averkiev, Boris B.; Aakeröy, Christer B.","Competition between chalcogen and halogen bonding assessed through isostructural species","Acta Crystallographica Section C","2022","78","12","","","10.1107/S205322962201052X","","x-ray","1.54184","CuKα","","0.0229","0.021","","","0.0509","0.0517","","","","","","1.07","","","","has coordinates,has Fobs","279171","2022-11-10","02:47:50",""
"2022708","6.3116","0.0009","6.3116","0.0009","9.944","0.002","90","","90","","90","","396.13","0.11","293","2","293","2","","","","","","","","3","P 4/m m m","-P 4 2","123","","","","- Ga18 Mg Mn4 -","- Ga18 Mg Mn4 -","- Ga18 Mg Mn4 -","1","0.0625","YP3224","Pavlyuk, Nazar; Dmytriv, Grygoriy; Pavlyuk, Volodymyr; Chumak, Ihor; Indris, Sylvio; Schwarz, Bjoern; Ehrenberg, Helmut","MgMn~4~Ga~18~: a novel three-shell gallium cluster structure","Acta Crystallographica, Section C","2022","78","8","455","461","10.1107/S2053229622007185","","","0.71073","MoKα","","0.0522","0.0444","","","0.0805","0.0823","","","","","","1.41","","","","has coordinates,has Fobs","282155","2023-03-31","13:04:13",""
"2312083","8.8921","0.0013","12.2495","0.0012","23.798","0.003","90","","90","","90","","2592.2","0.6","120","","120","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Raffinose pentahydrate","","","- C18 H42 O21 -","- C18 H42 O21 -","- C72 H168 O84 -","4","1","WV3010","Kawasaki, Takuro; Takahashi, Miwako; Kiyanagi, Ryoji; Ohhara, Takashi","Rearrangement of hydrogen bonds in dehydrated raffinose tetrahydrate: a time-of-flight neutron diffraction study.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","743","748","10.1107/S2053229622010828","","neutron","1","neutron","","0.0703","0.0703","","","0.0614","0.0614","","","","2.06","2.06","2.06","","","","has coordinates,has Fobs","282757","2023-04-20","04:01:00",""
"2312084","8.987","0.002","12.3973","0.0015","23.528","0.004","90","","90","","90","","2621.4","0.8","298","","298","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Raffinose tetrahydrate","","","- C18 H40 O20 -","- C18 H40 O20 -","- C72 H160 O80 -","4","1","WV3010","Kawasaki, Takuro; Takahashi, Miwako; Kiyanagi, Ryoji; Ohhara, Takashi","Rearrangement of hydrogen bonds in dehydrated raffinose tetrahydrate: a time-of-flight neutron diffraction study.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","743","748","10.1107/S2053229622010828","","neutron","1","neutron","","0.0749","0.0749","","","0.0679","0.0679","","","","2.61","2.61","2.61","","","","has coordinates,has Fobs","282757","2023-04-20","04:01:06",""
"2312085","8.6173","0.0005","14.6662","0.0009","9.4885","0.0006","90","","108.075","0.003","90","","1140.01","0.12","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-[(2-Nitrophenyl)sulfonyl]pyrrolidine","","- C10 H12 N2 O4 S -","- C10 H12 N2 O4 S -","- C40 H48 N8 O16 S4 -","4","1","OJ3005","Kolade, Sherif O.; Izunobi, Josephat U.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.","N-Cycloamino substituent effects on the packing architecture of ortho-sulfanilamide molecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","730","742","10.1107/S2053229622010130","","","0.71073","MoKα","","0.0472","0.0412","","","0.1057","0.1106","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","282758","2023-04-20","04:03:03",""
"2312086","8.6881","0.0009","15.0266","0.0014","9.8337","0.001","90","","106.526","0.004","90","","1230.8","0.2","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-[(2-Nitrophenyl)sulfonyl]piperidine","","- C11 H14 N2 O4 S -","- C11 H14 N2 O4 S -","- C44 H56 N8 O16 S4 -","4","1","OJ3005","Kolade, Sherif O.; Izunobi, Josephat U.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.","N-Cycloamino substituent effects on the packing architecture of ortho-sulfanilamide molecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","730","742","10.1107/S2053229622010130","","","0.71073","MoKα","","0.0423","0.0363","","","0.0991","0.1057","","","","","","1.059","","","","has coordinates,has Fobs","282758","2023-04-20","04:03:03",""
"2312087","7.4701","0.0005","23.6743","0.0012","7.8614","0.0005","90","","94.989","0.003","90","","1385.02","0.15","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-[(2-Nitrophenyl)sulfonyl]-2,3-dihydro-1<i>H</i>-indole","","- C14 H12 N2 O4 S -","- C14 H12 N2 O4 S -","- C56 H48 N8 O16 S4 -","4","1","OJ3005","Kolade, Sherif O.; Izunobi, Josephat U.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.","N-Cycloamino substituent effects on the packing architecture of ortho-sulfanilamide molecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","730","742","10.1107/S2053229622010130","","","0.71073","MoKα","","0.0501","0.04","","","0.0994","0.1045","","","","","","1.045","","","","has coordinates,has Fobs","282758","2023-04-20","04:03:03",""
"2312088","16.399","0.003","7.9485","0.0012","18.376","0.003","90","","113.907","0.006","90","","2189.8","0.6","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-(Pyrrolidine-1-sulfonyl)aniline","","- C10 H14 N2 O2 S -","- C10 H14 N2 O2 S -","- C80 H112 N16 O16 S8 -","8","2","OJ3005","Kolade, Sherif O.; Izunobi, Josephat U.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.","N-Cycloamino substituent effects on the packing architecture of ortho-sulfanilamide molecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","730","742","10.1107/S2053229622010130","","","0.71073","MoKα","","0.0462","0.0354","","","0.0982","0.1073","","","","","","1.039","","","","has coordinates,has Fobs","282758","2023-04-20","04:03:04",""
"2312089","11.1747","0.0004","10.485","0.0004","20.1368","0.0008","90","","90","","90","","2359.36","0.15","200","2","200","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-(Piperidine-1-sulfonyl)aniline","","- C11 H16 N2 O2 S -","- C11 H16 N2 O2 S -","- C88 H128 N16 O16 S8 -","8","1","OJ3005","Kolade, Sherif O.; Izunobi, Josephat U.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.","N-Cycloamino substituent effects on the packing architecture of ortho-sulfanilamide molecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","730","742","10.1107/S2053229622010130","","","0.71073","MoKα","","0.0348","0.0293","","","0.0818","0.0868","","","","","","1.046","","","","has coordinates,has Fobs","282758","2023-04-20","04:03:04",""
"2312090","9.799","0.0011","10.2612","0.0013","13.201","0.0016","90","","100.682","0.005","90","","1304.4","0.3","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-(2,3-Dihydro-1<i>H</i>-indole-1-sulfonyl)aniline","","- C14 H14 N2 O2 S -","- C14 H14 N2 O2 S -","- C56 H56 N8 O8 S4 -","4","1","OJ3005","Kolade, Sherif O.; Izunobi, Josephat U.; Gordon, Allen T.; Hosten, Eric C.; Olasupo, Idris A.; Ogunlaja, Adeniyi S.; Asekun, Olayinka T.; Familoni, Oluwole B.","N-Cycloamino substituent effects on the packing architecture of ortho-sulfanilamide molecular crystals and their in silico carbonic anhydrase II and IX inhibitory activities.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","730","742","10.1107/S2053229622010130","","","0.71073","MoKα","","0.0483","0.0389","","","0.1039","0.1129","","","","","","1.05","","","","has coordinates,has Fobs","282758","2023-04-20","04:03:04",""
"2312091","10.4795","0.0004","11.1326","0.0004","12.1768","0.0007","101.393","0.003","105.793","0.003","115.958","0.002","1143.78","0.1","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","Aqua[2,4-dioxo-3-azatricyclo[7.3.1.0^5,13^]trideca-1(12),5,7,9(13),10-pentaen-3-olato-κ<i>O</i>^2^,<i>O</i>^3^](1,10-phenanthroline-κ<i>N</i>,<i>N</i>')copper(II) nitrate methanol monosolvate","","- C25 H20 Cu N4 O8 -","- C25 H20 Cu N4 O8 -","- C50 H40 Cu2 N8 O16 -","2","1","EF3037","Bhat, Satish Shantaram; Kawade, Vitthal A.; Revankar, Vidyanand K.; Kumbar, Vijay; Bhat, Kishore","Synthesis, crystal structure and biological properties of a fluorophore-labelled mixed-ligand copper(II) complex incorporating N-hydroxynaphthalene-1,8-dicarboximide.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","755","759","10.1107/S2053229622011147","","","0.71073","MoKα","","0.0692","0.0424","","","0.1044","0.1162","","","","","","1.037","","","","has coordinates,has Fobs","282759","2023-04-20","04:04:05",""
"2312092","5.687","0.007","6.3969","0.0009","8.447","0.003","90","","107.08","0.08","90","","293.7","0.4","295","","300","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl H2 K O -","- Cl K O -","- Cl4 K4 O4 -","4","1","EF3038","Yamashita, Keishiro; Komatsu, Kazuki; Kagi, Hiroyuki","Crystal structure of potassium chloride monohydrate: water intercalation into the B1 structure of KCl under high pressure.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 12","749","754","10.1107/S2053229622011135","","x-ray","0.71073","MoKα","","0.061","0.061","","","","0.1984","","","","","","1.797","","","","has coordinates,has Fobs","282760","2023-04-20","04:04:39",""
"2312153","18.2538","0.0005","7.3008","0.0002","20.0497","0.0005","90","","106.867","0.002","90","","2557.02","0.12","208","2","208","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","1,2,5-Tellurodiazole-3,4-dicarbonitrile tetraphenylphosphonium chloride","","- C28 H20 Cl N4 P Te -","- C28 H20 Cl N4 P Te -","- C112 H80 Cl4 N16 P4 Te4 -","4","1","BS3001","Nag, Tamali; Ovens, Jeffrey S.; Bryce, David L.","<sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 10","517","523","10.1107/S2053229622008518","","","0.71073","MoKα","","0.0389","0.0262","","","0.056","0.0609","","","","","","1.036","","","","has coordinates,has Fobs","285196","2023-07-13","02:07:59",""
"2312154","6.95","0.0011","9.5921","0.0015","13.604","0.002","102.427","0.002","101.89","0.002","91.876","0.002","863.8","0.2","213","2","213","2","","","","","","","","6","P -1","-P 1","2","","1,2,5-Tellurodiazole-3,4-dicarbonitrile tetraethylphosphonium chloride","","- C12 H20 Cl N4 P Te -","- C12 H20 Cl N4 P Te -","- C24 H40 Cl2 N8 P2 Te2 -","2","1","BS3001","Nag, Tamali; Ovens, Jeffrey S.; Bryce, David L.","<sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 10","517","523","10.1107/S2053229622008518","","","0.71073","MoKα","","0.0369","0.036","","","0.098","0.0984","","","","","","1.169","","","","has coordinates,has Fobs","285196","2023-07-13","02:07:59",""
"2312155","6.2634","0.0016","7.4089","0.0019","18.32","0.005","90","","96.42","0.005","90","","844.8","0.4","203","2","203","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1,2,5-Selenodiazole-3,4-dicarbonitrile–hydroquinone (1/1)","","- C14 H6 N8 O2 Se2 -","- C14 H6 N8 O2 Se2 -","- C28 H12 N16 O4 Se4 -","2","0.5","BS3001","Nag, Tamali; Ovens, Jeffrey S.; Bryce, David L.","<sup>77</sup>Se and <sup>125</sup>Te solid-state NMR and X-ray diffraction structural study of chalcogen-bonded 3,4-dicyano-1,2,5-chalcogenodiazole cocrystals.","Acta crystallographica. Section C, Structural chemistry","2022","78","Pt 10","517","523","10.1107/S2053229622008518","","","0.71073","MoKα","","0.0589","0.0331","","","0.0664","0.0729","","","","","","1.004","","","","has coordinates,has Fobs","285196","2023-07-13","02:07:59",""