# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-10T14:39:08+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, Structural chemistry') AND volume = 81 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
"2023339","6.813","0.004","8.058","0.004","16.011","0.009","101.781","0.007","91.365","0.007","92.345","0.007","859.3","0.8","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","Poly[[μ-aqua-diaqua{μ~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato}barium(II)] dihydrate]","","- C12 H20 Ba N2 O11 -","- C12 H20 Ba N2 O11 -","- C24 H40 Ba2 N4 O22 -","2","1","VX3009","Zhao, Xin-Yi; Yu, Hai-Yan; Zhang, Hong-Tao","A twofold interpenetrated three-dimensional barium(II) metal–organic framework constructed from 2,2′-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure, dihydrogen bonding and spectroscopic properties","Acta Crystallographica Section C Structural Chemistry","2025","81","1","43","53","10.1107/S205322962401235X","","","0.71073","MoKα","","0.0693","0.0426","","","0.0722","0.082","","","","","","0.964","","","","has coordinates,has Fobs","297027","2025-01-01","03:27:37",""
"2023366","6.5476","0.0002","5.991","0.0002","21.5676","0.0006","90","","96.02","0.002","90","","841.36","0.04","150","0.2","150","0.2","","","","","","","","3","P 1 2/n 1","-P 2yac","13","","Bis(2,3,5,6-tetramethylphenyl)phosphine","","- C20 H27 P -","- C20 H27 P -","- C40 H54 P2 -","2","0.5","OJ3027","Liu, Mo; Izod, Keith; Waddell, Paul G.","Polymorphism in a secondary phosphine","Acta Crystallographica Section C Structural Chemistry","2025","81","2","109","113","10.1107/S2053229625000555","","x-ray","1.54184","CuKα","","0.047","0.0393","","","0.1096","0.1181","","","","","","1.063","","","","has coordinates","297542","2025-01-31","02:49:22",""
"2023367","12.8874","0.0006","8.8455","0.0003","15.4635","0.0007","90","","104.108","0.005","90","","1709.6","0.13","150","0.2","150","0.2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Bis(2,3,5,6-tetramethylphenyl)phosphine","","- C20 H27 P -","- C20 H27 P -","- C80 H108 P4 -","4","1","OJ3027","Liu, Mo; Izod, Keith; Waddell, Paul G.","Polymorphism in a secondary phosphine","Acta Crystallographica Section C Structural Chemistry","2025","81","2","109","113","10.1107/S2053229625000555","","x-ray","1.54184","CuKα","","0.061","0.0472","","","0.1242","0.1353","","","","","","1.056","","","","has coordinates,has disorder","297542","2025-01-31","02:49:23",""
"2023368","8.3728","0.0007","9.0819","0.0008","9.6533","0.0006","83.013","0.006","74.055","0.006","70.189","0.007","663.7","0.1","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","Poly[[μ-aqua-aqua(μ~3~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)sodium] hemihydrate]","","- C7 H10 Cl N3 Na O6.5 S2 -","- C7 H10 Cl N3 Na O6.5 S2 -","- C14 H20 Cl2 N6 Na2 O13 S4 -","2","1","QF3065","Brydson, Rowan K. H.; Gray, Morven L.; Kennedy, Alan R.; O'Hara, Benjamin C.; Reid, Michael W.; Ugbolue, Ifeka","On the deprotonation of chlorothiazide","Acta Crystallographica Section C Structural Chemistry","2025","81","2","102","108","10.1107/S2053229625000701","","","1.54184","CuKα","","0.0429","0.0419","","","0.1189","0.1208","","","","","","1.061","","","","has coordinates","297543","2025-01-31","02:49:51",""
"2023369","18.3139","0.0002","7.3622","0.0001","19.967","0.0002","90","","99.734","0.001","90","","2653.4","0.05","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","Poly[[diaqua(μ~4~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)potassium] hemihydrate]","","- C7 H10 Cl K N3 O6.5 S2 -","- C7 H10 Cl K N3 O6.5 S2 -","- C56 H80 Cl8 K8 N24 O52 S16 -","8","1","QF3065","Brydson, Rowan K. H.; Gray, Morven L.; Kennedy, Alan R.; O'Hara, Benjamin C.; Reid, Michael W.; Ugbolue, Ifeka","On the deprotonation of chlorothiazide","Acta Crystallographica Section C Structural Chemistry","2025","81","2","102","108","10.1107/S2053229625000701","","","1.54184","CuKα","","0.0219","0.0215","","","0.0615","0.0617","","","","","","1.074","","","","has coordinates","297543","2025-01-31","02:49:52",""
"2023370","7.7126","0.00001","9.0593","0.00001","10.1381","0.00001","93.976","0.0001","107.539","0.0001","107.8","0.0001","632.841","0.0014","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","Poly[[aqua(μ~5~-6-chloro-1,1-dioxo-7-sulfamoyl-2<i>H</i>-1,2,4-benzothiadiazin-2-ido)caesium]","","- C7 H7 Cl Cs N3 O5 S2 -","- C7 H7 Cl Cs N3 O5 S2 -","- C14 H14 Cl2 Cs2 N6 O10 S4 -","2","1","QF3065","Brydson, Rowan K. H.; Gray, Morven L.; Kennedy, Alan R.; O'Hara, Benjamin C.; Reid, Michael W.; Ugbolue, Ifeka","On the deprotonation of chlorothiazide","Acta Crystallographica Section C Structural Chemistry","2025","81","2","102","108","10.1107/S2053229625000701","","","1.54184","CuKα","","0.0358","0.0358","","","0.0947","0.0947","","","","","","1.112","","","","has coordinates","297543","2025-01-31","02:49:53",""
"2023420","6.555","0.002","10.14","0.003","12.403","0.004","83.15","0.03","89.65","0.03","88.82","0.03","818.3","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one dimethyl sulfoxide monosolvate","","- C16 H16 Cl N3 O3 S -","- C16 H16 Cl N3 O3 S -","- C32 H32 Cl2 N6 O6 S2 -","2","1","OJ3026","Wójcicka, Anna; Bryndal, Iwona; Krupińska, Magdalena; Wolska, Aleksandra; Milewski, Jakub; Pyra, Anna; Becan, Lilianna; Mączyński, Marcin; Matera-Witkiewicz, Agnieszka","7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-d]pyridazin-4(3H)-one: synthesis, solvatomorphism, in vitro anti-inflammatory and cytotoxic activity studies and in silico analysis.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","198","211","10.1107/S2053229625001858","","","1.54184","CuKα","","0.0475","0.044","","","0.1248","0.127","","","","","","1.065","","","","has coordinates,has Fobs","299513","2025-05-03","19:18:50",""
"2023421","26.379","0.005","6.539","0.002","22.02","0.005","90","","103.05","0.03","90","","3700.2","1.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-<i>d</i>]pyridazin-4(3<i>H</i>)-one dimethyl sulfoxide sesquisolvate","","- C34 H38 Cl2 N6 O7 S3 -","- C34 H38 Cl2 N6 O7 S3 -","- C136 H152 Cl8 N24 O28 S12 -","4","0.5","OJ3026","Wójcicka, Anna; Bryndal, Iwona; Krupińska, Magdalena; Wolska, Aleksandra; Milewski, Jakub; Pyra, Anna; Becan, Lilianna; Mączyński, Marcin; Matera-Witkiewicz, Agnieszka","7-(4-Chlorophenyl)-1-hydroxy-5-methylpyrido[3,4-d]pyridazin-4(3H)-one: synthesis, solvatomorphism, in vitro anti-inflammatory and cytotoxic activity studies and in silico analysis.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","198","211","10.1107/S2053229625001858","","","1.54184","CuKα","","0.0375","0.0323","","","0.0879","0.0913","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","299513","2025-05-03","19:18:50",""
"2023519","5.5192","0.0003","7.6756","0.0003","11.6518","0.0005","77.439","0.003","89.579","0.003","88.625","0.002","481.65","0.04","293","","293","","","","","","","","commercial, Alfa Aesar","5","P -1","-P 1","2","Calcium bi-tetrafluoroborate tetrahydrate","Calcium bis(tetrafluoroborate) tetrahydrate Ca(BF~4~)~2~.<i>x</i>H~2~O","","- B2 Ca F8 H8 O4 -","- B2 Ca F8 H8 O4 -","- B4 Ca2 F16 H16 O8 -","2","1","VX3013","Armel Le Bail","Ca(BF~4~)~2~.<i>x</i>H~2~O redefined from powder diffraction as hydrogen-bonded Ca(H~2~O)~4~(BF~4~)~2~ ribbons","Acta Crystallographica, Section C","2025","81","6","338","341","10.1107/S2053229625004395","powder diffraction","x-ray","1.5418","CuKα","","","","","","","","","","4.267","","","","","","","has coordinates,has Fobs","300090","2025-06-15","11:58:07",""
"2312720","10.6953","0.0002","12.8703","0.0003","15.4917","0.0003","95.157","0.0017","107.466","0.002","97.8737","0.0018","1995.51","0.08","99.9","0.4","99.9","0.4","","","","","","","","4","P -1","-P 1","2","","4-(4-Phenylpiperazin-1-yl)-<i>N</i>'-(pyrrolidine-1-carbonothioyl)picolinohydrazonamide","","- C21 H27 N7 S -","- C21 H27 N7 S -","- C84 H108 N28 S4 -","4","2","WV3017","Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata","Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011549","","x-ray","1.54184","CuKα","","0.0362","0.0336","","","0.0899","0.0916","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","296733","2024-12-07","02:41:09",""
"2312721","16.45775","0.00012","11.96434","0.00009","23.87725","0.00016","90","","90","","90","","4701.58","0.06","100","0.1","100","0.1","","","","","","","","5","P c a 21","P 2c -2ac","29","","<i>N</i>'-(Morpholine-4-carbonothioyl)-4-(4-phenylpiperazin-1-yl)picolinohydrazonamide 2-methyltetrahydrofuran hemisolvate","","- C47 H64 N14 O3 S2 -","- C47 H64 N14 O3 S2 -","- C188 H256 N56 O12 S8 -","4","1","WV3017","Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata","Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011549","","x-ray","1.54184","CuKα","","0.0388","0.037","","","0.0949","0.0963","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","296733","2024-12-07","02:41:10",""
"2312722","13.1063","0.0003","12.8414","0.0002","15.6327","0.0003","90","","98.255","0.002","90","","2603.77","0.09","99.9","0.4","99.9","0.4","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-(4-Phenylpiperazin-1-yl)-<i>N</i>'-(piperidine-1-carbonothioyl)picolinohydrazonamide–dimethylformamide–water (1/1/0.285)","","- C25 H36.57 N8 O1.29 S -","- C25 H36.57 N8 O1.285 S -","- C100 H146.28 N32 O5.14 S4 -","4","1","WV3017","Sukiennik, Jarosław; Olczak, Andrzej; Gobis, Katarzyna; Korona-Głowniak, Izabela; Suśniak, Katarzyna; Fruziński, Andrzej; Szczesio, Małgorzata","Synthesis, structure and biological activity of new picolinohydrazonamide derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011549","","x-ray","1.54184","CuKα","","0.0417","0.035","","","0.0928","0.0964","","","","","","1.05","","","","has coordinates,has Fobs","296733","2024-12-07","02:41:10",""
"2312723","18.634","0.008","18.788","0.004","6.8361","0.0015","90","","90","","90","","2393.3","1.3","293","2","293","2","","","","","","","","5","F d d 2","F 2 -2d","43","natrolite","","","- Al8 H16 Na8 O48 Si12 -","- Al8 H16 Na8 O48 Si12 -","- Al16 H32 Na16 O96 Si24 -","2","0.125","YP3238","Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey","How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011148","","","0.0251","electrons","","0.1586","0.1387","","","0.3572","0.3791","","","","","","1.17","","","","has coordinates","296734","2024-12-07","02:41:46",""
"2312724","6.7936","0.0003","8.8294","0.0004","15.1621","0.001","90","","90","","90","","909.47","0.08","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","L-Histidine monochloride monohydrate","","","- C6 H12 Cl N3 O3 -","- C6 H12 Cl N3 O3 -","- C24 H48 Cl4 N12 O12 -","4","1","YP3238","Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey","How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011148","","","0.0251","electrons","","0.1484","0.1231","","","0.3116","0.3221","","","","","","1.121","","","","has coordinates","296734","2024-12-07","02:41:47",""
"2312725","7.5893","0.0004","19.7154","0.0006","11.2305","0.0004","90","","90","","90","","1680.38","0.12","293","2","293","2","","","","","","","","2","P n a 21","P 2c -2n","33","","","","- C24 H18 -","- C24 H18 -","- C96 H72 -","4","1","YP3238","Vypritskaia, Angelina; Zou, Xiaodong; Yang, Taimin; Waterman, David Geoffrey","How to use DIALS to process chemical crystallography 3D ED rotation data from pixel array detectors.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011148","","","0.02851","electrons","","0.1685","0.1087","","","0.2511","0.2796","","","","","","0.889","","","","has coordinates","296734","2024-12-07","02:41:47",""
"2312730","3.8409","0.0005","15.593","0.002","7.6149","0.001","90","","99.91","0.012","90","","449.26","0.1","111","2","111","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Methyl prop-2-ynoate","","- C4 H4 O2 -","- C4 H4 O2 -","- C16 H16 O8 -","4","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0431","0.0358","","","0.092","0.0986","","","","","","1.053","","","","has coordinates","296811","2024-12-10","02:51:26",""
"2312731","6.9609","0.0005","8.9319","0.0007","13.7189","0.0009","90","","91.664","0.007","90","","852.6","0.11","111","2","111","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(1-Methoxyprop-2-yn-1-ylidene)oxidanium hexafluoroarsenate","","- C4 H5 As F6 O2 -","- C4 H5 As F6 O2 -","- C16 H20 As4 F24 O8 -","4","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0501","0.0388","","","0.0895","0.0986","","","","","","1.051","","","","has coordinates","296811","2024-12-10","02:51:29",""
"2312732","3.8726","0.0011","5.6546","0.001","8.3778","0.0018","100.642","0.016","100.42","0.02","105.73","0.02","168.3","0.07","112","2","112","2","","","","","","","","3","P -1","-P 1","2","","Dimethyl (<i>E</i>)-but-2-enedioate","","- C6 H8 O4 -","- C6 H8 O4 -","- C6 H8 O4 -","1","0.5","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.054","0.0475","","","0.1338","0.1441","","","","","","1.04","","","","has coordinates","296811","2024-12-10","02:51:29",""
"2312733","12.8759","0.0005","11.8899","0.0004","14.6252","0.0007","90","","90","","90","","2239.02","0.16","101","2","101","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","1,4-Dimethoxy-4-oxobut-2-en-1-ylidene]oxidanium tetrafluoroborate–hydrogen fluoride (1/2)","","- C6 H11 B F6 O4 -","- C6 H11 B F6 O4 -","- C48 H88 B8 F48 O32 -","8","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0473","0.0396","","","0.095","0.0999","","","","","","1.047","","","","has coordinates","296811","2024-12-10","02:51:30",""
"2312734","7.8461","0.0006","15.1531","0.0011","19.5536","0.0017","90","","90","","90","","2324.8","0.3","101","2","101","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Hemi{[1,4-dimethoxy-4-oxidaniumylidenebut-2-en-1-ylidene]oxidanium} undecafluorodiarsenate","","- C3 H5 F11 O2 Sb2 -","- C3 H5 F11 O2 Sb2 -","- C24 H40 F88 O16 Sb16 -","8","1","OJ3025","Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.","The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011653","","","0.71073","MoKα","","0.0568","0.0362","","","0.0633","0.0706","","","","","","1.04","","","","has coordinates","296811","2024-12-10","02:51:31",""
"2312735","10.67269","0.00015","15.8882","0.0002","16.099","0.0002","90","","104.633","0.0015","90","","2641.36","0.06","300.2","0.7","300.2","0.7","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","3,4-Difluoroanilinium–di(methanesulfonyl)amidate–18-crown-6 (1/1)","3,4-Difluoroanilinium di(methanesulfonyl)amidate–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C20 H36 F2 N2 O10 S2 -","- C20 H36 F2 N2 O10 S2 -","- C80 H144 F8 N8 O40 S8 -","4","1","DG3066","Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang","Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011872","","x-ray","1.54184","CuKα","","0.0541","0.0439","","","0.1177","0.1242","","","","","","1.045","","","","has coordinates,has Fobs","296910","2024-12-18","03:01:33",""
"2312736","10.57046","0.00014","15.7746","0.0002","15.8622","0.0002","90","","104.483","0.0014","90","","2560.89","0.06","100","0.3","100","0.3","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","3,4-Difluoroanilinium–di(methanesulfonyl)amidate–18-crown-6 (1/1)","3,4-Difluoroanilinium di(methanesulfonyl)amidate–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C20 H36 F2 N2 O10 S2 -","- C20 H36 F2 N2 O10 S2 -","- C80 H144 F8 N8 O40 S8 -","4","1","DG3066","Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang","Crown ether inclusion compound 3,4-difluoroanilinium di(methanesulfonyl)amidate-18-crown-6 (1/1) clathrate.","Acta crystallographica. Section C, Structural chemistry","2025","81","1","","","10.1107/S2053229624011872","","x-ray","1.54184","CuKα","","0.0399","0.0324","","","0.0811","0.0846","","","","","","1.046","","","","has coordinates,has Fobs","296910","2024-12-18","03:01:44",""
"2312738","5.5736","0.0002","9.2154","0.0004","12.7952","0.0007","90","","90","","90","","657.2","0.05","102","2","102","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1,3-Difluoro-1,3-dioxopropan-2-aminium dihydrogen trifluoride","","- C3 H6 F5 N O2 -","- C3 H6 F5 N O2 -","- C12 H24 F20 N4 O8 -","4","1","OJ3024","Hollenwäger, Dirk; Leitz, Dominik; Bockmair, Valentin; Kornath, Andreas J.","Monoprotonated species of 2-aminomalonyl difluoride, [C<sub>3</sub>H<sub>4</sub>F<sub>2</sub>NO<sub>2</sub>][H<sub>2</sub>F<sub>3</sub>].","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229624012452","","","0.71073","MoKα","","0.0415","0.0338","","","0.0633","0.0668","","","","","","1.019","","","","has coordinates","297283","2025-01-11","02:21:55",""
"2312739","12.6983","0.0006","21.8868","0.0011","22.6831","0.0012","90","","90","","90","","6304.2","0.5","298","2","298","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,2-diyl)bis(thiourea) acetone monosolvate","","- C33 H32 Fe2 N4 O3 S2 -","- C33 H32 Fe2 N4 O3 S2 -","- C264 H256 Fe16 N32 O24 S16 -","8","1","QF3066","Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di","Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000282","","x-ray","0.71073","MoKα","","0.0434","0.0334","","","0.0823","0.0902","","","","","","1.077","","","","has coordinates,has disorder,has Fobs","297452","2025-01-24","03:05:34",""
"2312740","8.424","0.003","31.266","0.017","10.566","0.005","90","","94.2","0.04","90","","2775","2","213","2","213","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,3-diyl)bis(thiourea)","","- C30 H26 Fe2 N4 O2 S2 -","- C30 H26 Fe2 N4 O2 S2 -","- C120 H104 Fe8 N16 O8 S8 -","4","1","QF3066","Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di","Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000282","","x-ray","0.71073","MoKα","","0.1149","0.0981","","","0.1778","0.1832","","","","","","1.388","","","","has coordinates,has Fobs","297452","2025-01-24","03:05:36",""
"2312741","10.0024","0.0011","11.7058","0.0013","12.3942","0.0014","87.781","0.002","69.633","0.002","82.005","0.002","1347.2","0.3","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","3,3'-Bis(ferrocenylcarbonyl)-1,1'-(benzene-1,4-diyl)bis(thiourea)","","- C30 H26 Fe2 N4 O2 S2 -","- C30 H26 Fe2 N4 O2 S2 -","- C60 H52 Fe4 N8 O4 S4 -","2","1","QF3066","Duan, Xin E.; Jiang, Ze Jin; Tong, Hong Bo; Bai, Sheng Di","Synthesis and diverse crystal packing in o-, m- and p-bis(carbonylthioureido)benzenes containing bisferrocenes.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000282","","x-ray","0.71073","MoKα","","0.044","0.0366","","","0.0929","0.0969","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","297452","2025-01-24","03:05:37",""
"2312742","5.62","0.003","8.62","0.003","16.07","0.005","91.113","0.009","91.423","0.009","96.92","0.02","772.4","0.5","100","","100","","","","","","","","","4","P -1","-P 1","2","","2-[(Naphthalen-2-ylmethyl)azaniumyl]-3-phenylpropanoate","","- C20 H19 N O2 -","- C20 H19 N O2 -","- C40 H38 N2 O4 -","2","1","ZO3057","Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia","Conformational versatility among crystalline solids of L-phenylalanine derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000269","","","0.67019","synchrotron","","0.0478","0.0417","","","0.1187","0.1243","","","","","","1.069","","","","has coordinates,has Fobs","297468","2025-01-25","03:16:08",""
"2312743","5.058","0.005","14.786","0.005","26.482","0.014","90","","90","","90","","1981","2","100","1","100","1","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(1-Carboxy-2-phenylethyl)(naphthalen-2-ylmethyl)azanium chloride acetic acid monosolvate","","- C22 H24 Cl N O4 -","- C22 H24 Cl N O4 -","- C88 H96 Cl4 N4 O16 -","4","1","ZO3057","Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia","Conformational versatility among crystalline solids of L-phenylalanine derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000269","","","0.79986","synchrotron","","0.0788","0.064","","","0.1689","0.1819","","","","","","1.085","","","","has coordinates,has Fobs","297468","2025-01-25","03:16:10",""
"2312744","6.636","0.0006","6.947","0.0004","22.583","0.003","90","","97.955","0.012","90","","1031.06","0.18","100","1","100","","","","","","","","","5","P 1 21 1","P 2yb","4","","<i>catena</i>-Poly[[diaquasodium(I)-di-μ-aqua] 2-[(naphthalen-2-ylmethyl)amino]-3-phenylpropanoate monohydrate]","","- C20 H28 N Na O7 -","- C20 H28 N Na O7 -","- C40 H56 N2 Na2 O14 -","2","1","ZO3057","Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia","Conformational versatility among crystalline solids of L-phenylalanine derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000269","","","0.67019","synchrotron","","0.0399","0.0368","","","0.0936","0.095","","","","","","1.02","","","","has coordinates,has Fobs","297468","2025-01-25","03:16:10",""
"2312745","11.56","0.011","7.91","0.0012","36.46","0.014","90","","95.156","0.014","90","","3320","3","100","1","100","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Aquabis{2-[(naphthalen-2-ylmethyl)amino]-3-phenylpropanoato-κ<i>O</i>}zinc(II)","","- C40 H38 N2 O5 Zn -","- C40 H38 N2 O5 Zn -","- C160 H152 N8 O20 Zn4 -","4","1","ZO3057","Movilla, Federico; Rey, Juan Manuel; López Borda, María Del Rosario; Di Salvo, Florencia","Conformational versatility among crystalline solids of L-phenylalanine derivatives.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000269","","","0.67019","synchrotron","","0.0336","0.0327","","","0.0853","0.0858","","","","","","1.072","","","","has coordinates,has Fobs","297468","2025-01-25","03:16:14",""
"2312746","10.6376","0.0009","9.9099","0.0007","13.0019","0.0009","90","","101.806","0.008","90","","1341.63","0.18","112","2","112","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Benzoacylium undecafluorodiarsenate","","- C7 H5 As2 F11 O -","- C7 H5 As2 F11 O -","- C28 H20 As8 F44 O4 -","4","1","OV3178","Bockmair, Valentin; Regnat, Martin; Tran, Huu Khanh Trinh; Kornath, Andreas J.","Structural investigations of the benzoyl fluoride and the benzoacyl cation of low-melting compounds and reactive intermediates.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000476","","","0.71073","MoKα","","0.0496","0.0359","","","0.0867","0.0949","","","","","","1.055","","","","has coordinates","297469","2025-01-25","03:16:42",""
"2312747","12.592","0.003","7.2274","0.0017","13.473","0.003","90","","104.77","0.02","90","","1185.6","0.5","114","2","114","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Benzoyl fluoride","","- C7 H5 F O -","- C7 H5 F O -","- C56 H40 F8 O8 -","8","2","OV3178","Bockmair, Valentin; Regnat, Martin; Tran, Huu Khanh Trinh; Kornath, Andreas J.","Structural investigations of the benzoyl fluoride and the benzoacyl cation of low-melting compounds and reactive intermediates.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000476","","","0.71073","MoKα","","0.1146","0.0795","","","0.2059","0.249","","","","","","1.038","","","","has coordinates,has disorder","297469","2025-01-25","03:16:45",""
"2312748","10.4947","","12.7876","","24.9428","","90","","90","","90","","3347.37","","293","","293","","","","","","","","","1","F d d d :1","F 2 2 -1d","70","","Cyclooctasulfur","","- S8 -","- S8 -","- S128 -","16","0.5","UW3001","Rahimisheikh, Sepideh; Hajizadeh, Amirhossein; Quintelier, Matthias; Stulens, Sander; Hardy, An; Hadermann, Joke","Crystal structure of submicron-sized sulfur particles using 3D ED obtained in atmospheric conditions.","Acta crystallographica. Section C, Structural chemistry","2025","81","2","","","10.1107/S2053229625000130","","electron","0.0256","electron","","0.1291","0.1133","","","0.1264","0.1279","","","","5.65","5.65","5.22","","","","has coordinates","297498","2025-01-28","03:05:17",""
"2312754","12.567","0.002","23.718","0.004","15.746","0.003","90","","111.012","0.004","90","","4381.2","1.3","150","2","150","2","","","","","","","synthesised by authors, see text","6","P 1 21/c 1","-P 2ybc","14","","[Dihydridobis(pyrazol-1-yl)borato-κ^2^<i>N</i>,<i>N</i>']tris(tetrahydrofuran-κ<i>O</i>)magnesium(II) tetrabenzylborate","","- C46 H60 B2 Mg N4 O3 -","- C46 H60 B2 Mg N4 O3 -","- C184 H240 B8 Mg4 N16 O12 -","4","1","UX3011","Loroño-González, Marcos A; Loroño-González, Daniel J","Magnesium and potassium scorpionate complexes based on dihydrobis(pyrazolyl)borate.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","131","139","10.1107/S2053229625000750","","","0.71073","MoKα","","0.1524","0.0949","","","0.1827","0.2049","","","","","","1.112","","","","has coordinates,has disorder,has Fobs","299168","2025-04-05","11:33:05",""
"2312755","10.0571","0.0011","9.6814","0.0011","11.689","0.005","90","","103.002","0.002","90","","1108.9","0.5","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","Potassium dihydrobis(pyrazol-1-yl)borate","Poly[[μ~4~-dihydrobis(pyrazol-1-yl)borato-κ^2^<i>N</i>,<i>N</i>']potassium(I)]","","- C28 H28 B K -","- C28 H28 B K -","- C56 H56 B2 K2 -","2","1","UX3011","Loroño-González, Marcos A; Loroño-González, Daniel J","Magnesium and potassium scorpionate complexes based on dihydrobis(pyrazolyl)borate.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","131","139","10.1107/S2053229625000750","","","0.71073","MoKα","","0.0465","0.0423","","","0.0859","0.0893","","","","","","1.074","","","","has coordinates,has Fobs","299168","2025-04-05","11:33:05",""
"2312757","5.7363","0.0006","13.8532","0.0012","9.933","0.001","90","","90","","90","","789.34","0.13","288","2","288","2","","","","","","","","4","P m m n :2","-P 2ab 2a","59","","Dirubidium dicalcium pyrosilicate","","- Ca2 O7 Rb2 Si2 -","- Ca2 O7 Rb2 Si2 -","- Ca8 O28 Rb8 Si8 -","4","0.5","EF3065","Kahlenberg, Volker","Rb<sub>2</sub>Ca<sub>2</sub>Si<sub>2</sub>O<sub>7</sub>: a new alkali alkaline-earth silicate based on [Si<sub>2</sub>O<sub>7</sub>]<sup>6-</sup> anions.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","146","155","10.1107/S2053229625001196","","x-ray","0.71073","MoKα","","0.0395","0.0299","","","0.0717","0.0761","","","","","","1.057","","","","has coordinates","299169","2025-04-05","11:33:18",""
"2312758","5.7281","0.0006","13.8361","0.0013","9.9233","0.0011","90","","90","","90","","786.47","0.14","193","2","193","2","","","","","","","","4","P m m n :2","-P 2ab 2a","59","","Dirubidium dicalcium pyrosilicate","","- Ca2 O7 Rb2 Si2 -","- Ca2 O7 Rb2 Si2 -","- Ca8 O28 Rb8 Si8 -","4","0.5","EF3065","Kahlenberg, Volker","Rb<sub>2</sub>Ca<sub>2</sub>Si<sub>2</sub>O<sub>7</sub>: a new alkali alkaline-earth silicate based on [Si<sub>2</sub>O<sub>7</sub>]<sup>6-</sup> anions.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","146","155","10.1107/S2053229625001196","","x-ray","0.71073","MoKα","","0.0391","0.029","","","0.0621","0.0668","","","","","","1.067","","","","has coordinates","299169","2025-04-05","11:33:28",""
"2312759","4.95674","0.00006","15.97566","0.00014","8.76933","0.00007","90","","91.8347","0.0009","90","","694.063","0.012","100","0.2","100","0.2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Butane-1,4-diyl bis(2,2,2-trifluoroethane-1-sulfonate)","","- C8 H12 F6 O6 S2 -","- C8 H12 F6 O6 S2 -","- C16 H24 F12 O12 S4 -","2","0.5","DG3069","Hoelm, Marta; Wzgarda-Raj, Kinga; Kinart, Zdzislaw; Kost, Bartlomiej; Brzezinski, Marek; Staniec, Paulina","Synthesis, crystal structure elucidation, theoretical characterization and thermochemistry analysis of the potential anticancer drug BFS.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","156","164","10.1107/S2053229625001299","","x-ray","1.54184","CuKα","","0.0274","0.0268","","","0.0672","0.0676","","","","","","1.088","","","","has coordinates,has Fobs","299172","2025-04-05","11:34:59",""
"2312760","7.99791","0.00011","16.29632","0.00019","10.52351","0.00013","90","","105.683","0.0013","90","","1320.53","0.03","100","0.2","100","0.2","","","","","","","","5","P 1 21 1","P 2yb","4","","Benzylammonium bis(methanesulfonyl)azanide; 1,4,7,10,13,16-hexaoxacyclooctadecane","","- C21 H40 N2 O10 S2 -","- C21 H40 N2 O10 S2 -","- C42 H80 N4 O20 S4 -","2","1","EF3063","Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang","Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","140","145","10.1107/S2053229625000294","","x-ray","1.54184","CuKα","","0.0254","0.0251","","","0.0665","0.0668","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","299173","2025-04-05","11:35:10",""
"2312761","8.23545","0.00013","16.4434","0.0002","10.5833","0.00014","90","","105.433","0.0015","90","","1381.5","0.03","100","0.1","100","0.1","","","","","","","","6","P 1 21 1","P 2yb","4","","Benzylammonium (methanesulfonyl)(trifluoromethylsulfonyl)azanide–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C21 H37 F3 N2 O10 S2 -","- C21 H37 F3 N2 O10 S2 -","- C42 H74 F6 N4 O20 S4 -","2","1","EF3063","Zhang, Yao; Wang, Yan Juan; Tang, Yuan Yuan; Chen, Xiao Gang","Two nonlinear optically responsive crown ether inclusion compounds based on a sulfonimide anion assembly.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","140","145","10.1107/S2053229625000294","","x-ray","1.54184","CuKα","","0.0359","0.0356","","","0.0974","0.0977","","","","","","1.056","","","","has coordinates,has Fobs","299173","2025-04-05","11:35:10",""
"2312762","24.185","0.004","24.185","0.004","6.6341","0.001","90","","90","","120","","3360.5","0.9","150","2","150","2","","","","","","","","6","P 3","P 3","143","","Tris(2'-deoxy-6-thioguanosine)nickel(II) dinitrate dihydrate","","- C30 H43 N17 Ni O17 S3 -","- C30 H39 N17 Ni O17 S3 -","- C90 H117 N51 Ni3 O51 S9 -","3","1","ZO3062","Hribesh, Samira O.; Clegg, William; Harrington, Ross W.; Houlton, Andrew; Pike, Andrew R.","Synthesis and crystal structure of a nickel(II) 2'-deoxy-6-thioguanosine nitrate complex.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","165","169","10.1107/S2053229625001500","","","0.6889","synchrotron","","0.0693","0.056","","","0.1493","0.1566","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","299171","2025-04-05","11:34:48",""
"2312763","5.17","0.002","10.11","0.0019","20.71","0.003","90","","90","","90","","1082.5","0.5","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","biotin","5-[(3a<i>S</i>,4<i>S</i>,6a<i>R</i>)-2-Oxohexahydro-1<i>H</i>-\ thieno[3,4-<i>d</i>]imidazol-4-yl]pentanoic acid","","- C10 H16 N2 O3 S -","- C10 H16 N2 O3 S -","- C40 H64 N8 O12 S4 -","4","1","YP3239","Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.","Fast event-based electron counting for small-molecule structure determination by MicroED.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","116","130","10.1107/S2053229624012300","","","0.0251","electron","","0.1856","0.1586","","","0.3832","0.4094","","","","","","1.325","","","","has coordinates","299174","2025-04-05","11:35:20",""
"2312764","7.16","0.002","19.44","0.0019","29.78","0.003","90","","90","","90","","4145.1","1.3","293","","293","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","(<i>S</i>,<i>S</i>)-Jacobsen's Ligand","(<i>S</i>,<i>S</i>)-(+)-<i>N</i>,<i>N</i>'-Bis(3,5-di-<i>tert</i>-\ butylsalicylidene)-1,2-cyclohexanediaminomanganese(III) chloride","","- C36 H54 N2 O2 -","- C36 H54 N2 O2 -","- C144 H216 N8 O8 -","4","1","YP3239","Vlahakis, Niko; Qu, Songrong; Richards, Logan S.; Moraes, Lygia Silva de; Cascio, Duilio; Nelson, Hosea M.; Rodriguez, Jose A.","Fast event-based electron counting for small-molecule structure determination by MicroED.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","116","130","10.1107/S2053229624012300","","","0.0251","electron","","0.1707","0.1167","","","0.318","0.3641","","","","","","1.053","","","","has coordinates","299174","2025-04-05","11:35:20",""
"2312774","7.9043","0.0007","15.7768","0.0013","8.7381","0.0007","90","","108.115","0.004","90","","1035.67","0.15","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Ethyl 2-oxo-2<i>H</i>-chromene-3-carboxylate","","- C12 H10 O4 -","- C12 H10 O4 -","- C48 H40 O16 -","4","1","EF3062","Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.","Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","170","180","10.1107/S2053229625000956","","","0.71073","MoKα","","0.0627","0.0495","","","0.1284","0.1411","","","","","","1.048","","","","has coordinates","299170","2025-04-05","11:33:53",""
"2312775","11.904","0.0009","7.1792","0.0005","13.6794","0.001","90","","111.708","0.003","90","","1086.15","0.14","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 2-sulfanylidene-2<i>H</i>-chromene-3-carboxylate","","- C12 H10 O3 S -","- C12 H10 O3 S -","- C48 H40 O12 S4 -","4","1","EF3062","Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.","Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","170","180","10.1107/S2053229625000956","","","0.71073","MoKα","","0.0399","0.0346","","","0.0989","0.1045","","","","","","1.041","","","","has coordinates","299170","2025-04-05","11:33:54",""
"2312776","12.5314","0.0005","6.7175","0.0003","27.7746","0.001","90","","92.7398","0.0014","90","","2335.38","0.16","200","2","200","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ethyl 2-sulfanylidene-2<i>H</i>-chromene-3-carbothioate","","- C12 H10 O2 S2 -","- C12 H10 O2 S2 -","- C96 H80 O16 S16 -","8","1","EF3062","Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.","Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","170","180","10.1107/S2053229625000956","","","0.71073","MoKα","","0.0568","0.0401","","","0.0893","0.1004","","","","","","1.096","","","","has coordinates","299170","2025-04-05","11:34:03",""
"2312777","6.8708","0.0003","10.6766","0.0005","15.7872","0.0008","90","","100.253","0.002","90","","1139.6","0.09","200","2","200","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Ethyl 8-methoxy-2-oxo-2<i>H</i>-1-benzopyran-3-carboxylate","","- C13 H12 O5 -","- C13 H12 O5 -","- C52 H48 O20 -","4","1","EF3062","Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.","Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","170","180","10.1107/S2053229625000956","","","0.71073","MoKα","","0.0403","0.0352","","","0.0944","0.0993","","","","","","1.073","","","","has coordinates","299170","2025-04-05","11:34:13",""
"2312778","6.8534","0.0004","11.2183","0.0007","15.8581","0.001","90","","98.62","0.002","90","","1205.45","0.13","199","2","199","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 8-methoxy-2-sulfanylidene-2<i>H</i>-chromene-3-carboxylate","","- C13 H12 O4 S -","- C13 H12 O4 S -","- C52 H48 O16 S4 -","4","1","EF3062","Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.","Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","170","180","10.1107/S2053229625000956","","","0.71073","MoKα","","0.0404","0.0349","","","0.0979","0.1038","","","","","","1.041","","","","has coordinates","299170","2025-04-05","11:34:21",""
"2312779","6.9815","0.0003","11.7185","0.0004","15.9642","0.0005","90","","90","","90","","1306.07","0.08","200","2","200","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Ethyl 8-methoxy-2-sulfanylidene-2<i>H</i>-chromene-3-carbothioate","","- C13 H12 O3 S2 -","- C13 H12 O3 S2 -","- C52 H48 O12 S8 -","4","1","EF3062","Mama, Neliswa; Schoeman, Stiaan; Myburgh, Lisa; Hosten, Eric C.","Synthesis and characterization of coumarin-derived sulfur analogues using Lawesson's reagent.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 3","170","180","10.1107/S2053229625000956","","","0.71073","MoKα","","0.0741","0.0547","","","0.1176","0.1405","","","","","","1.237","","","","has coordinates","299170","2025-04-05","11:34:31",""
"2312780","4.0677","0.0002","10.9099","0.0006","12.3916","0.0005","110.804","0.001","92.66","0.002","94.651","0.002","510.7","0.04","290","","290","","","","","","","","","5","P -1","-P 1","2","","<i>trans</i>-1,2-Bis(pyridin-4-yl)ethylene 1,4-diiodoperchlorobenzene–iodoperchlorobenzene(0.75/0.25)","","- C18 H10 Cl4.23 I1.77 N2 -","- C18 H10 Cl4.232 I1.768 N2 -","- C18 H10 Cl4.232 I1.768 N2 -","1","0.5","JX3092","Shapiro, Nicole M.; Govero, Mark D.; Bosch, Eric; Unruh, Daniel K.; Groeneman, Ryan H.","Mixed cocrystal approach influences the yield for a [2+2] cycloaddition reaction within a halogen-bonded organic solid.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","193","197","10.1107/S2053229625001913","","","0.71073","MoKα","","0.0296","0.0267","","","0.0473","0.0484","","","","","","1.098","","","","has coordinates,has disorder,has Fobs","299510","2025-05-03","19:18:01",""
"2312781","4.0273","0.0002","10.8796","0.0005","12.3274","0.0005","110.481","0.001","92.729","0.001","94.387","0.002","502.9","0.04","210","","210","","","","","","","","","5","P -1","-P 1","2","","<i>trans</i>-1,2-Bis(pyridin-4-yl)ethylene 1,4-diiodoperchlorobenzene–iodoperchlorobenzene(0.75/0.25)","","- C18 H10 Cl4.22 I1.78 N2 -","- C18 H10 Cl4.222 I1.778 N2 -","- C18 H10 Cl4.222 I1.778 N2 -","1","0.5","JX3092","Shapiro, Nicole M.; Govero, Mark D.; Bosch, Eric; Unruh, Daniel K.; Groeneman, Ryan H.","Mixed cocrystal approach influences the yield for a [2+2] cycloaddition reaction within a halogen-bonded organic solid.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","193","197","10.1107/S2053229625001913","","","0.71073","MoKα","","0.0242","0.0226","","","0.0422","0.043","","","","","","1.121","","","","has coordinates,has disorder,has Fobs","299510","2025-05-03","19:18:02",""
"2312782","12.2165","0.0003","14.7791","0.0004","9.4719","0.0002","90","","94.035","0.002","90","","1705.9","0.07","100","0.13","100","0.13","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","<i>trans</i>-8-Methyl-<i>N</i>-vanillylnon-6-enamide","(6<i>E</i>)-<i>N</i>-[(4-Hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide","","- C18 H27 N O3 -","- C18 H27 N O3 -","- C72 H108 N4 O12 -","4","1","OC3025","Lozinšek, Matic","Single-crystal structure of the spicy capsaicin.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","188","192","10.1107/S2053229625001706","","x-ray","1.54184","CuKα","","0.0662","0.0444","","","0.1014","0.1115","","","","","","1.038","","","","has coordinates","299514","2025-05-03","19:19:01",""
"2312783","7.80545","0.00009","16.82204","0.00019","10.55058","0.00013","90","","105.48","0.0012","90","","1335.08","0.03","100","0.1","100","0.1","","","","","","","","6","P 1 21 1","P 2yb","4","4-Fluorobenzylaminium di(methanesulfonyl)amidate–18-crown-6 (1/1)","4-Fluorobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C21 H39 F N2 O10 S2 -","- C21 H39 F N2 O10 S2 -","- C42 H78 F2 N4 O20 S4 -","2","1","JX3091","Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang","Halogen-substituted benzylamine crown ether inclusion complexes.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","224","229","10.1107/S2053229625001986","","x-ray","1.54184","CuKα","","0.0207","0.0206","","","0.0557","0.0557","","","","","","1.029","","","","has coordinates,has Fobs","299511","2025-05-03","19:18:26",""
"2312784","11.1918","0.0001","17.5673","0.0001","14.9449","0.0002","90","","110.305","0.001","90","","2755.72","0.05","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","4-Chlorobenzylaminium di(methanesulfonyl)amidate–18-crown-6 (1/1)","4-Chlorobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C21 H39 Cl N2 O10 S2 -","- C21 H39 Cl N2 O10 S2 -","- C84 H156 Cl4 N8 O40 S8 -","4","1","JX3091","Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang","Halogen-substituted benzylamine crown ether inclusion complexes.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","224","229","10.1107/S2053229625001986","","x-ray","1.54184","CuKα","","0.0383","0.0348","","","0.0953","0.0978","","","","","","1.028","","","","has coordinates,has Fobs","299511","2025-05-03","19:18:26",""
"2312785","11.0239","0.0001","17.6926","0.0001","15.1608","0.0002","90","","105.659","0.001","90","","2847.24","0.05","99.99","0.1","99.99","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","4-Bromobenzylaminium di(methanesulfonyl)amidate–18-crown-6 (1/1)","4-Bromobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C21 H39 Br N2 O10 S2 -","- C21 H39 Br N2 O10 S2 -","- C84 H156 Br4 N8 O40 S8 -","4","1","JX3091","Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang","Halogen-substituted benzylamine crown ether inclusion complexes.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","224","229","10.1107/S2053229625001986","","x-ray","1.54184","CuKα","","0.0343","0.0318","","","0.0871","0.0885","","","","","","1.079","","","","has coordinates,has Fobs","299511","2025-05-03","19:18:26",""
"2312786","12.36861","0.0001","18.69927","0.00011","13.27057","0.0001","90","","111.316","0.0009","90","","2859.31","0.04","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","4-Iodobenzylaminium di(methanesulfonyl)amidate–18-crown-6 (1/1)","4-Iodobenzylaminium [(methanesulfonylazanidyl)sulfonyl]methane–1,4,7,10,13,16-hexaoxacyclooctadecane (1/1)","","- C21 H39 I N2 O10 S2 -","- C21 H39 I N2 O10 S2 -","- C84 H156 I4 N8 O40 S8 -","4","1","JX3091","Wang, Yan Juan; Zhang, Yao; Tang, Yuan Yuan; Chen, Xiao Gang","Halogen-substituted benzylamine crown ether inclusion complexes.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","224","229","10.1107/S2053229625001986","","x-ray","1.54184","CuKα","","0.0295","0.029","","","0.0807","0.0811","","","","","","1.045","","","","has coordinates,has Fobs","299511","2025-05-03","19:18:26",""
"2312787","8.62","0.0003","9.1565","0.0003","9.6855","0.0003","70.788","0.001","72.942","0.001","86.976","0.001","689.32","0.04","100","2","100","2","","","","","","","","4","P 1","P 1","1","","8-Ethynyl-2'-deoxyisoguanosine monohydrate","","- C12 H15 N5 O5 -","- C12 H15 N5 O5 -","- C24 H30 N10 O10 -","2","2","VP3042","Kondhare, Dasharath; Budow-Busse, Simone; Daniliuc, Constantin G.; Leonard, Peter","8-Ethynyl-2'-deoxyisoguanosine with two tautomeric forms in the unit cell: crystal structure, packing and Hirshfeld surface analysis.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","230","237","10.1107/S2053229625001998","","x-ray","1.54178","CuKα","","0.0286","0.0273","","","0.0687","0.0699","","","","","","1.026","","","","has coordinates,has Fobs","300171","2025-06-24","15:26:30",""
"2312788","10.6815","0.0002","8.3698","0.0001","21.012","0.0003","90","","103.564","0.0008","90","","1826.12","0.05","160","2","160","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,2-Bis(4-methoxyphenyl)-1-thiaspiro[2.5]octane","","- C21 H24 O2 S -","- C21 H24 O2 S -","- C84 H96 O8 S4 -","4","1","WQ3148","Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz","Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","238","245","10.1107/S2053229625002074","","","0.71073","MoKα","","0.0438","0.0349","","","0.0887","0.0951","","","","","","1.04","","","","has coordinates,has Fobs","299515","2025-05-03","19:19:16",""
"2312789","12.3664","0.0002","5.3819","0.0001","25.5086","0.0005","90","","93.4911","0.001","90","","1694.57","0.05","160","2","160","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1-[Cyclohexylidene(4-methoxyphenyl)methyl]-4-methoxybenzene","","- C21 H24 O2 -","- C21 H24 O2 -","- C84 H96 O8 -","4","1","WQ3148","Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz","Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","238","245","10.1107/S2053229625002074","","","0.71073","MoKα","","0.072","0.0567","","","0.1399","0.1505","","","","","","1.055","","","","has coordinates,has Fobs","299515","2025-05-03","19:19:16",""
"2312790","15.2746","0.0002","6.6094","0.0001","19.8754","0.0003","90","","93.5489","0.0009","90","","2002.69","0.05","160","2","160","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-[Bis(4-methoxyphenyl)methylidene]-5-phenyl-3H-1,2-dithiole","","- C24 H20 O2 S2 -","- C24 H20 O2 S2 -","- C96 H80 O8 S8 -","4","1","WQ3148","Linden, Anthony; Egli, Daniel H.; Heimgartner, Heinz","Transformations of thiocarbonyls into alkenes via Barton-Kellogg olefination.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","238","245","10.1107/S2053229625002074","","","0.71073","MoKα","","0.0615","0.0419","","","0.0995","0.1116","","","","","","1.056","","","","has coordinates,has Fobs","299515","2025-05-03","19:19:16",""
"2312791","6.2843","0.0003","7.8063","0.0003","15.8286","0.0007","90","","90","","90","","776.51","0.06","295","2","295","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","Potassium hafnium fluoride","Potassium hafnium pentafluoride","","- F5 Hf K -","- F5 Hf K -","- F40 Hf8 K8 -","8","2","QF3067","Grigorieva, Oksana P.; Tafeenko, Viktor A.; Berdonosov, Peter S.; Dolgikh, Valery A.","KHfF<sub>5</sub>: a new representative in the M<sup>I</sup>M<sup>IV</sup>F<sub>5</sub> family.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 4","246","251","10.1107/S2053229625002177","","","0.71073","MoKα","","0.0431","0.0349","","","0.0729","0.0749","","","","","","0.943","","","","has coordinates,has Fobs","299516","2025-05-03","19:19:28",""
"2312802","3.8399","0.0001","3.8399","0.0001","24.2936","0.0012","90","","90","","90","","358.21","0.02","300.8","0.9","300.8","0.9","","","","","","","","4","I 4/m m m","-I 4 2","139","","Tristrontium dinickel pentaoxide dichloride","","- Cl2 Ni2 O5 Sr3 -","- Cl2 Ni2 O5 Sr3 -","- Cl4 Ni4 O10 Sr6 -","2","0.0625","DG3068","Yamane, Kazuki; Matsushita, Yoshitaka; Adachi, Shintaro; Hiroto, Takanobu; Matsumoto, Ryo; Terashima, Kensei; Sakurai, Hiroya; Takano, Yoshihiko","High-pressure synthesis of bilayer nickelate Sr<sub>3</sub>Ni<sub>2</sub>O<sub>5</sub>Cl<sub>2</sub> with a tetragonal crystal structure.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","259","263","10.1107/S2053229625002281","","x-ray","0.71073","MoKα","","0.0325","0.0285","","","0.0742","0.0757","","","","","","1.123","","","","has coordinates,has Fobs","299922","2025-06-03","19:24:19",""
"2312803","14.158","0.003","9.698","0.003","13.509","0.003","90","","118.09","0.03","90","","1636.4","0.8","289","1","289","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(1-Oxo-1-phenylpentan-2-yl)pyrrolidin-1-ium chloride monohydrate","","- C15 H24 Cl N O2 -","- C15 H24 Cl N O2 -","- C60 H96 Cl4 N4 O8 -","4","1","VP3040","Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin","Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","252","258","10.1107/S2053229625002499","","","1.54184","CuKα","","0.2344","0.099","","","0.2349","0.3511","","","","","","0.901","","","","has coordinates,has Fobs","299924","2025-06-03","19:24:56",""
"2312804","10.1168","0.0003","12.5522","0.0003","12.6674","0.0003","90","","95.466","0.002","90","","1601.29","0.07","288","1","288","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(2-Oxo-1,2-diphenylethyl)pyrrolidin-1-ium chloride","","- C18 H20 Cl N O -","- C18 H20 Cl N O -","- C72 H80 Cl4 N4 O4 -","4","1","VP3040","Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin","Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","252","258","10.1107/S2053229625002499","","","1.54184","CuKα","","0.0465","0.0406","","","0.1105","0.1167","","","","","","1.046","","","","has coordinates,has Fobs","299924","2025-06-03","19:24:56",""
"2312805","12.789","0.0003","12.789","0.0003","6.8269","0.0002","90","","90","","90","","1116.6","0.05","290","1","290","1","","","","","","","","3","I 41/a :2","-I 4ad","88","Erythritol","(2<i>R</i>,3<i>S</i>)-Butane-1,2,3,4-tetrol","","- C4 H10 O4 -","- C4 H10 O4 -","- C32 H80 O32 -","8","0.5","VP3040","Kuś, Piotr; Kusz, Joachim; Książek, Maria; Rojkiewicz, Marcin","Crystal structures of two pyrrolidin-1-yl derivatives of cathinone: α-PVP and α-D2PV.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","252","258","10.1107/S2053229625002499","","","0.71073","MoKα","","0.0359","0.0338","","","0.1056","0.1082","","","","","","1.091","","","","has coordinates,has Fobs","299924","2025-06-03","19:24:56",""
"2312806","6.8758","0.0001","11.5636","0.0001","20.2149","0.0002","88.668","0.001","82.257","0.001","74.113","0.001","1531.62","0.03","100.02","0.12","100.02","0.12","","","","","","","","5","P -1","-P 1","2","3-(2,4-Dichlorobenzyl)-1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione dihydrochloride monohydrate ethyl acetate hemisolvate","4-(3-{3-[(2,4-Dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)-1-phenylpiperazine-1,4-diium dichloride monohydrate ethyl acetate hemisolvate","","- C27 H38 Cl4 N4 O5 -","- C25 H34 Cl4 N4 O4 -","- C50 H68 Cl8 N8 O8 -","2","1","EQ3022","Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","264","272","10.1107/S2053229625002608","","x-ray","1.54184","CuKα","","0.038","0.037","","","0.0962","0.097","","","","","","1.026","","","","has coordinates,has Fobs","299923","2025-06-03","19:24:42",""
"2312807","15.3245","0.0003","19.7187","0.0004","10.2687","0.0002","90","","102.051","0.002","90","","3034.6","0.11","130","0.1","130","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(2-cyanophenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride acetonitrile monosolvate","4-(2-Cyanophenyl)-1-(3-{3-[(2,4-dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)piperazin-1-ium chloride acetonitrile monosolvate","","- C28 H33 Cl3 N6 O3 -","- C28 H33 Cl3 N6 O3 -","- C112 H132 Cl12 N24 O12 -","4","1","EQ3022","Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","264","272","10.1107/S2053229625002608","","x-ray","0.71073","MoKα","","0.0854","0.0581","","","0.1415","0.162","","","","","","1.046","","","","has coordinates,has Fobs","299923","2025-06-03","19:24:42",""
"2312808","7.8861","0.0001","13.2","0.0001","15.0567","0.0001","64.519","0.001","80.332","0.001","85.943","0.001","1394.79","0.03","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride","1-(3-{3-[(2,4-Dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)-4-(3,4-dimethylphenyl)piperazin-1-ium chloride","","- C27 H35 Cl3 N4 O3 -","- C27 H35 Cl3 N4 O3 -","- C54 H70 Cl6 N8 O6 -","2","1","EQ3022","Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","264","272","10.1107/S2053229625002608","","x-ray","1.54184","CuKα","","0.0351","0.0337","","","0.087","0.0881","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","299923","2025-06-03","19:24:42",""
"2312809","7.9118","0.0002","13.4409","0.0002","14.316","0.0002","63.76","0.002","82.393","0.002","89.401","0.002","1351.51","0.05","100","0.11","100","0.11","","","","","","","","5","P -1","-P 1","2","3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride","1-(3-{3-[(2,4-Dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)-4-(3-methoxyphenyl)piperazin-1-ium chloride","","- C26 H33 Cl3 N4 O4 -","- C26 H33 Cl3 N4 O4 -","- C52 H66 Cl6 N8 O8 -","2","1","EQ3022","Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","264","272","10.1107/S2053229625002608","","x-ray","1.54184","CuKα","","0.0555","0.0528","","","0.1626","0.1667","","","","","","1.097","","","","has coordinates,has disorder,has Fobs","299923","2025-06-03","19:24:42",""
"2312810","7.8666","0.0001","12.9316","0.0001","14.7308","0.0001","70.208","0.001","81.435","0.001","87.759","0.001","1394.18","0.02","100","0.12","100","0.12","","","","","","","","5","P -1","-P 1","2","3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(2,3-dichlophenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride 0.2-hydrate","4-(2,3-Dichlorophenyl)-1-(3-{3-[(2,4-dichlorophenyl)methyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl}-2-hydroxypropyl)piperazin-1-ium chloride 0.2-hydrate","","- C25 H29.4 Cl5 N4 O3.2 -","- C25 H29 Cl5 N4 O3 -","- C50 H58 Cl10 N8 O6 -","2","1","EQ3022","Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","264","272","10.1107/S2053229625002608","","x-ray","1.54184","CuKα","","0.0345","0.0331","","","0.088","0.0891","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","299923","2025-06-03","19:24:42",""
"2312811","8.0564","0.0003","11.5668","0.0005","15.0297","0.0007","75.73","0.004","85.666","0.003","75.595","0.004","1314.53","0.1","130","0.1","130","0.1","","","","","","","","5","P -1","-P 1","2","3-(2,4-Dichlorobenzyl)-1-{2-hydroxy-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propyl}-5,5-dimethylimidazolidine-2,4-dione","3-[(2,4-Dichlorophenyl)methyl]-1-{3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl}-5,5-dimethylimidazolidine-2,4-dione","","- C25 H28 Cl4 N4 O3 -","- C25 H28 Cl4 N4 O3 -","- C50 H56 Cl8 N8 O6 -","2","1","EQ3022","Żesławska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga","Crystallographic studies of piperazine derivatives of 5,5-dimethylhydantoin in the search for structural features of α<sub>1</sub>-adrenoreceptors antagonists.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","264","272","10.1107/S2053229625002608","","x-ray","0.71073","MoKα","","0.0917","0.0607","","","0.1446","0.1651","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","299923","2025-06-03","19:24:42",""
"2312832","26.428","0.01","17.871","0.007","9.627","0.004","90","","90","","90","","4547","3","293","2","293","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","Poly[diaqua[μ-4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine]bis(μ-naphthalene-1,4-dicarboxylato)dicobalt(II)]","","- C49 H40 Co2 N4 O14 -","- C49 H40 Co2 N4 O14 -","- C196 H160 Co8 N16 O56 -","4","0.5","DG3071","Lian, Zhaoxun; Zhao, Ning","Investigation into the third-order nonlinear optical properties of a three-dimensional cobalt(II) coordination polymer constructed from naphthalene-1,4-dicarboxylic acid and 4,4'-({2,2-bis[(pyridin-4-yloxy)methyl]propane-1,3-diyl}bis(oxy))dipyridine.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003894","","","0.71073","MoKα","","0.0505","0.0341","","","0.0867","0.0944","","","","","","1.05","","","","has coordinates,has Fobs","299592","2025-05-09","02:01:39",""
"2312833","5.8791","0.0002","11.2982","0.0005","3.2771","0.0001","90","","90","","90","","217.676","0.014","293","2","293","2","","","","","","","","3","P b a m","-P 2 2ab","55","","Magnesium nickel tetraboride","","- B8 Mg2 Ni2 -","- B8 Mg2 Ni2 -","- B16 Mg4 Ni4 -","2","0.25","ZO3064","Pavlyuk, Nazar; Bondaruk, Alina; Zelinski, Anatoliy; Rozdzynska-Kielbik, Beata; Kulawik, Damian; Ciesielski, Wojciech; Pavlyuk, Volodymyr","New ternary boride MgNiB<sub>4</sub>: structural and hydriding properties.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003821","","","0.71073","MoKα","","0.0402","0.037","","","0.0988","0.1003","","","","","","1.05","","","","has coordinates,has Fobs","299593","2025-05-09","02:01:56",""
"2312839","10.599","0.001","13.9435","0.0015","18.859","0.002","83.672","0.007","74.388","0.007","71.152","0.007","2539.5","0.5","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","(μ~2~-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}iron(II) bis(tetrafluoroborate)","","- C54 H46 B2 F8 Fe2 N8 O4 -","- C54 H46 B2 F8 Fe2 N8 O4 -","- C108 H92 B4 F16 Fe4 N16 O8 -","2","1","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.1935","0.0641","","","0.1055","0.1409","","","","","","0.932","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:06",""
"2312840","11.9796","0.0005","12.9429","0.0006","18.6553","0.0008","90","","97.868","0.002","90","","2865.3","0.2","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","(μ~2~-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}cobalt(II)] bis(tetrafluoroborate) acetonitrile disolvate","","- C58 H52 B2 Co2 F8 N10 O4 -","- C58 H52 B2 Co2 F8 N10 O4 -","- C116 H104 B4 Co4 F16 N20 O8 -","2","0.5","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.0359","0.0295","","","0.0736","0.0778","","","","","","1.036","","","","has coordinates,has Fobs","299628","2025-05-13","01:51:11",""
"2312841","10.6863","0.0015","12.962","0.002","15.377","0.002","80.478","0.01","80.379","0.009","85.651","0.009","2068.5","0.5","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","[{Tris[(pyridin-2-yl)methyl]amine}cobalt(III)]-μ-3,6-dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato-[diacetonitrilecobalt(II)]-μ-3,6-dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato-[{tris[(pyridin-2-yl)methyl]amine}cobalt(III)] bis(tetrafluoroborate) acetonitrile disolvate","","- C80 H68 B4 Co3 F16 N12 O8 -","- C80 H68 B4 Co3 F16 N12 O8 -","- C80 H68 B4 Co3 F16 N12 O8 -","1","0.5","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.3061","0.1115","","","0.2482","0.3474","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:12",""
"2312842","10.9172","0.0007","11.0896","0.0007","12.1795","0.0008","101.725","0.003","105.794","0.003","101.012","0.003","1340.94","0.15","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","(μ~2~-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}zinc(II)] bis(tetrafluoroborate)–acetonitrile–diethyl ether (1/0.9/0.1)","","- C56.22 H49.75 B2 F8 N8.89 O4.11 Zn2 -","- C56.2156 H49.7546 B2 F8 N8.8922 O4.1078 Zn2 -","- C56.2156 H49.7546 B2 F8 N8.8922 O4.1078 Zn2 -","1","0.5","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.0262","0.0249","","","0.0691","0.07","","","","","","1.06","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:13",""
"2312843","10.3788","0.0006","11.2806","0.0006","12.8562","0.0006","74.85","0.003","89.905","0.005","84.861","0.003","1446.67","0.13","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","(μ~2~-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}nickel(II)] bis(tetrafluoroborate) acetonitrile 2.5-solvate","","- C59 H53.5 B2 F8 N10.5 Ni2 O4 -","- C59 H53.5 B2 F8 N10.5 Ni2 O4 -","- C59 H53.5 B2 F8 N10.5 Ni2 O4 -","1","0.5","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.0543","0.0388","","","0.0941","0.1036","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:13",""
"2312844","8.8588","0.0007","18.8289","0.0014","20.4271","0.0015","76.672","0.004","87.948","0.004","80.721","0.004","3272.1","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(μ~2~-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}ruthenium(II)] dichloride–methanol–water (1/5.5/0.5)","","- C59.5 H69 Cl2 N8 O10 Ru2 -","- C59.5 H69 Cl1.999 N8 O10 Ru2 -","- C119 H138 Cl3.998 N16 O20 Ru4 -","2","1","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.0491","0.0393","","","0.0988","0.1055","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:13",""
"2312845","11.4707","0.0012","12.3775","0.0012","18.1357","0.0019","90.729","0.005","103.969","0.005","103.874","0.004","2419","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","(μ~2~-3,6-Diphenylnemzene-1,2,4,5-tetraolato)bis[{tris[(pyridin-2-yl)methyl]amine}gallium(II)] bis(tetraphenylborate) dimethylformamide tetrasolvate","","- C114 H114 B2 Ga2 N12 O8 -","- C114 H114 B2 Ga2 N12 O8 -","- C114 H114 B2 Ga2 N12 O8 -","1","0.5","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.0445","0.0367","","","0.0998","0.1045","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:14",""
"2312846","6.7537","0.0005","7.2976","0.0005","26.7943","0.0019","90","","90","","90","","1320.58","0.16","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","2,5-Dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione","","- C18 H12 O4 -","- C18 H12 O4 -","- C72 H48 O16 -","4","0.5","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.0508","0.045","","","0.1189","0.1233","","","","","","1.075","","","","has coordinates,has Fobs","299628","2025-05-13","01:51:14",""
"2312847","5.4224","0.0005","8.9702","0.0009","14.1901","0.0014","81.071","0.006","84.938","0.006","78.087","0.006","666.03","0.11","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","2,5-Dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione dioxane trisolvate","","- C30 H36 O10 -","- C30 H36 O10 -","- C30 H36 O10 -","1","0.5","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.1074","0.0584","","","0.1421","0.1611","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:15",""
"2312848","17.5401","0.0012","38.071","0.003","31.818","0.002","90","","101.261","0.003","90","","20838","3","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(μ~2~-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[(dimethylformamide){tris[(pyridin-2-yl)methyl]amine}manganese(II)] bis(tetraphenylborate)–diethyl ether–dimethylformamide (1/0.5/0.5)","","- C111.5 H108.5 B2 Mn2 N10.5 O7 -","- C111.5 H108.5 B2 Mn2 N10.5 O7 -","- C892 H868 B16 Mn16 N84 O56 -","8","2","QF3068","Kamin, Ashlyn A.; Le, Phuong H.; Brannan, E. J.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Xiao, Dianne J.","Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003584","","x-ray","0.71073","MoKα","","0.1282","0.0786","","","0.1706","0.1949","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","299628","2025-05-13","01:51:15",""
"2312849","9.2445","0.0003","12.4193","0.0004","9.991","0.0004","90","","98.929","0.001","90","","1133.17","0.07","173","","173","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Aminocarb","4-(Dimethylamino)-3-methylphenyl methylcarbamate","","- C11 H16 N2 O2 -","- C11 H16 N2 O2 -","- C44 H64 N8 O8 -","4","1","OP3034","Akerele, Oluwatoyin; Lemmerer, Andreas","Exploration of the structure and interactions of 4-(dimethylamino)-3-methylphenyl N-methylcarbamate (Aminocarb).","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S205322962500378X","","","0.71073","MoKα","","0.0466","0.041","","","0.1145","0.1176","","","","","","1.058","","","","has coordinates","299645","2025-05-14","01:51:13",""
"2312850","11.2","0.006","16.244","0.01","8.058","0.005","90","","93.138","0.019","90","","1463.8","1.5","173","2","173","2","","","","","","","synthesised by authors, see text","4","P 1 21/c 1","-P 2ybc","14","","Methyl 2-{2-[(<i>E</i>)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate","","- C18 H14 N2 O3 -","- C18 H14 N2 O3 -","- C72 H56 N8 O12 -","4","1","","Chetioui, Souheyla; Khelloul, Nawel; Boukabcha, Nourdine; Benhalima, Nadia; Smati, Sabrina; Drim, Khaled; Chouaih, Abdelkader","Synthesis, crystal structure, Hirshfeld surface analysis and experimental and theoretical study of new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625003523","","","0.71073","MoKα","","0.1036","0.0565","","","0.1351","0.1599","","","","","","1.02","","","","has coordinates,has Fobs","299646","2025-05-14","01:51:44",""
"2312851","6.905","0.0009","17.549","0.007","5.5212","0.0013","90","","90","","90","","669","0.3","295","2","295","2","500000","","","","","","","3","P c a 21","P 2c -2ac","29","","n-Hexylamine","","- C6 H15 N -","- C6 H15 N -","- C24 H60 N4 -","4","1","VP3043","Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin","High-pressure crystal structure of n-hexylamine.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625004504","","","0.71073","MoKα","","0.1726","0.0544","","","0.0871","0.118","","","","","","1.039","","","","has coordinates","299817","2025-05-27","01:55:34",""
"2312852","6.8591","0.0009","17.494","0.005","5.4892","0.0004","90","","90","","90","","658.7","0.2","295","2","295","2","650000","","","","","","","3","P c a 21","P 2c -2ac","29","","n-Hexylamine","","- C6 H15 N -","- C6 H15 N -","- C24 H60 N4 -","4","1","VP3043","Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin","High-pressure crystal structure of n-hexylamine.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625004504","","","0.71073","MoKα","","0.1434","0.0472","","","0.098","0.1313","","","","","","0.977","","","","has coordinates","299817","2025-05-27","01:55:35",""
"2312853","6.7241","0.0019","17.052","0.013","5.3367","0.0007","90","","90","","90","","611.9","0.5","295","2","295","2","1400000","","","","","","","3","P c a 21","P 2c -2ac","29","","n-Hexylamine","","- C6 H15 N -","- C6 H15 N -","- C24 H60 N4 -","4","1","VP3043","Kuleczka, Bernadetta; Sacharczuk, Natalia; Olejniczak, Anna; Podsiadło, Marcin","High-pressure crystal structure of n-hexylamine.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625004504","","","0.71073","MoKα","","0.1624","0.0612","","","0.1466","0.1943","","","","","","1.038","","","","has coordinates","299817","2025-05-27","01:55:35",""
"2312854","4.9196","0.0003","4.9196","0.0003","17.8704","0.0009","90","","90","","90","","432.51","0.04","293","","293","","","","","","","","","5","P 42/n c m :2","-P 4ac 2ac","138","sodium aluminium difluorosulfate","","","- Al F2 Na O4 S -","- Al F2 Na O4 S -","- Al4 F8 Na4 O16 S4 -","4","0.25","VP3044","Le Bail, Armel; Lossius, Lorentz Petter; Finnestad, Jone","NaAl(SO<sub>4</sub>)F<sub>2</sub>: a single-layer two-dimensional perovskite.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625004280","powder diffraction","","1.5418","CuKα","","","","","","","","","","3.269","","","","","","","has coordinates,has Fobs","299818","2025-05-27","01:55:58",""
"2312859","32.429","0.002","5.75","0.0003","19.4935","0.0012","90","","105.11","0.006","90","","3509.2","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(<i>E</i>)-3-<i>tert</i>-Butyl-<i>N</i>-[(2-nitrophenyl)methylidene]-1-phenyl-1<i>H</i>-pyrazol-5-amine","","- C20 H20 N4 O2 -","- C20 H20 N4 O2 -","- C160 H160 N32 O16 -","8","1","DG3073","Cuenú-Cabezas, Fernando; Bernal, Mayra C Diaz; Castaño, Jovanny A Gómez","Synthesis and crystal structure of (E)-3-tert-butyl-N-[(2-nitrophenyl)methylidene]-1-phenyl-1H-pyrazol-5-amine: a coplanar Schiff base with enhanced π-stacking interactions.","Acta crystallographica. Section C, Structural chemistry","2025","81","6","","","10.1107/S2053229625004334","","","0.71073","MoKα","","0.0535","0.0473","","","0.1226","0.1272","","","","","","1.043","","","","has coordinates,has Fobs","299876","2025-05-30","02:03:53",""
"2312860","17.7574","0.0004","12.6802","0.0003","11.138","0.0003","90","","116.471","0.001","90","","2244.98","0.1","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2-Amino-4-methoxy-6-methylpyrimidin-1-ium <i>N</i>-methylsulfamate","","- C7 H14 N4 O4 S -","- C7 H14 N4 O4 S -","- C56 H112 N32 O32 S8 -","8","1","EF3064","Balasubramanian, Hemalatha; Vallapandian, Veerapandian; Poomani, Kumaradhas","Structure, intermolecular interactions and charge-density distribution of 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and 4-hydroxybenzoic acid: a combined experimental and theoretical study.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","273","281","10.1107/S2053229625002517","","x-ray","0.71073","MoKα","","0.0452","0.0424","","","0.1376","0.1399","","","","","","1.093","","","","has coordinates,has Fobs","299921","2025-06-03","18:57:40",""
"2312861","14.7425","0.0003","7.4527","0.0002","25.2333","0.0006","90","","90","","90","","2772.42","0.11","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-Amino-4-methoxy-6-methylpyrimidin-1-ium 4-hydroxybenzoate","","- C13 H15 N3 O4 -","- C13 H15 N3 O4 -","- C104 H120 N24 O32 -","8","1","EF3064","Balasubramanian, Hemalatha; Vallapandian, Veerapandian; Poomani, Kumaradhas","Structure, intermolecular interactions and charge-density distribution of 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and 4-hydroxybenzoic acid: a combined experimental and theoretical study.","Acta crystallographica. Section C, Structural chemistry","2025","81","Pt 5","273","281","10.1107/S2053229625002517","","x-ray","0.71073","MoKα","","0.0625","0.0541","","","0.152","0.1574","","","","","","1.066","","","","has coordinates,has Fobs","299921","2025-06-03","18:57:42",""
"2312862","14.705","0.003","17.574","0.004","10.029","0.002","90","0.03","90","0.03","90","0.03","2591.8","0.9","293","2","293","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","Poly[[μ-4,4'-bis(2-methyl-1<i>H</i>-imidazol-1-yl)-1,1'-biphenyl-κ^2^<i>N</i>^3^:<i>N</i>^3'^](μ-5-nitrobenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^)cobalt(II)]","","- C28 H21 Co N5 O6 -","- C28 H21 Co N5 O6 -","- C112 H84 Co4 N20 O24 -","4","0.5","DG3072","Cheng, Weiwei; Mei, Jie; Jiang, Haijian; Jiang, Weina","A threefold interpenetrated three-dimensional cobalt(II) coordination polymer with highly sensitive sensing for nitrofurazone in aqueous medium.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625004838","","","0.71075","MoKα","","0.049","0.0364","","","0.0822","0.0868","","","","","","0.995","","","","has coordinates,has Fobs","300204","2025-06-26","02:21:49",""
"2312863","5.5791","0.0011","16.794","0.003","10.05","0.002","90","","94.83","0.03","90","","938.3","0.3","163","2","163","2","","","","","","","","4","P 1 21 1","P 2yb","4","L-Arginine","L-Arginine","","- C6 H14 N4 O2 -","- C6 H14 N4 O2 -","- C24 H56 N16 O8 -","4","2","YP3243","Khakurel, Krishna P.; Mahmoudi, Sohail","Structure of L-arginine and detection of trace DL-arginine by 3D ED.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625005091","","","0.02508","electron","","0.2073","0.1462","","","0.2805","0.3239","","","","","","0.941","","","","has coordinates","300205","2025-06-26","02:22:29",""
"2312864","11.718","0.002","10.095","0.002","16.294","0.003","90","","90","","90","","1927.5","0.6","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","DL-Arginine monohydrate","DL-Arginine monohydrate","","- C6 H16 N4 O3 -","- C6 H16 N4 O3 -","- C48 H128 N32 O24 -","8","1","YP3243","Khakurel, Krishna P.; Mahmoudi, Sohail","Structure of L-arginine and detection of trace DL-arginine by 3D ED.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625005091","","","0.02508","electron","","0.2077","0.1849","","","0.4418","0.4576","","","","","","1.154","","","","has coordinates","300205","2025-06-26","02:22:38",""
"2312865","34.385","0.003","9.6734","0.0009","14.2837","0.0013","90","","96.57","0.002","90","","4719.8","0.7","296.15","","296.15","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Diaquabis[4-(4-carboxyphenoxy)benzoato-κ<i>O</i>]bis{4-[3-(pyridin-4-yl)-1<i>H</i>-pyrazol-5-yl]pyridine-κ<i>N</i>}cobalt(II)","","- C54 H42 Co N8 O12 -","- C54 H42 Co N8 O12 -","- C216 H168 Co4 N32 O48 -","4","0.5","DG3076","Zhao, Ning; Lian, Zhaoxun","Investigation of the third-order nonlinear optical properties of a cobalt(II) complex constructed from 4,4'-oxydibenzoic acid and 4,4'-(1H-pyrazole-3,5-diyl)dipyridine.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625005133","","","0.71073","MoKα","","0.0693","0.0422","","","0.0904","0.1032","","","","","","1.015","","","","has coordinates,has Fobs","300206","2025-06-26","02:23:11",""
"2312866","19.4293","0.0003","7.5717","0.0001","9.24","0.0001","90","","97.367","0.001","90","","1348.1","0.03","130","2","130","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","3-[5-(2-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid 3-[5-(3-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid 3-[5-(4-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid","3-[5-(2-Chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid","","- C13 H10 Cl N O3 S2 -","- C13 H10 Cl N O3 S2 -","- C52 H40 Cl4 N4 O12 S8 -","4","1","JX3094","Tejchman, Waldemar; Zborowski, Krzysztof; Nitek, Wojciech; Żesławska, Ewa","Structural insights into 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers with antibacterial activity.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625005169","","x-ray","0.71073","MoKα","","0.0427","0.0319","","","0.0689","0.0754","","","","","","1.071","","","","has coordinates,has Fobs","300207","2025-06-26","02:23:55",""
"2312867","7.3358","0.0003","7.5497","0.0004","12.7675","0.0007","89.854","0.004","76.388","0.004","82.433","0.004","680.96","0.06","130","2","130","0.1","","","","","","","","6","P -1","-P 1","2","3-[5-(3-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid","3-[5-(3-Chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid","","- C13 H10 Cl N O3 S2 -","- C13 H10 Cl N O3 S2 -","- C26 H20 Cl2 N2 O6 S4 -","2","1","JX3094","Tejchman, Waldemar; Zborowski, Krzysztof; Nitek, Wojciech; Żesławska, Ewa","Structural insights into 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers with antibacterial activity.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625005169","","x-ray","0.71073","MoKα","","0.0515","0.0347","","","0.0708","0.0811","","","","","","1.083","","","","has coordinates,has Fobs","300207","2025-06-26","02:24:02",""
"2312868","4.5789","0.0001","10.8841","0.0003","14.2344","0.0003","80.726","0.002","81.969","0.002","88.636","0.002","693.26","0.03","100","2","100","2","","","","","","","","6","P -1","-P 1","2","3-[5-(3-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid","3-[5-(3-Chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazoliden-3-yl]propanoic acid","","- C13 H10 Cl N O3 S2 -","- C13 H10 Cl N O3 S2 -","- C26 H20 Cl2 N2 O6 S4 -","2","1","JX3094","Tejchman, Waldemar; Zborowski, Krzysztof; Nitek, Wojciech; Żesławska, Ewa","Structural insights into 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers with antibacterial activity.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625005169","","x-ray","1.54184","CuKα","","0.0356","0.0327","","","0.0883","0.0903","","","","","","1.082","","","","has coordinates,has disorder,has Fobs","300207","2025-06-26","02:24:08",""
"2312869","4.9279","0.0002","11.5581","0.0003","12.6761","0.0003","99.893","0.002","98.217","0.002","99.634","0.002","690.19","0.04","100","2","100","2","","","","","","","","6","P -1","-P 1","2","3-[5-(4-Chlorobenzylidene)-4-oxo-2-thioxothiazolidyn-3-yl]propanoic acid","3-[5-(4-Chlorobenzylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid","","- C13 H10 Cl N O3 S2 -","- C13 H10 Cl N O3 S2 -","- C26 H20 Cl2 N2 O6 S4 -","2","1","JX3094","Tejchman, Waldemar; Zborowski, Krzysztof; Nitek, Wojciech; Żesławska, Ewa","Structural insights into 3-[5-(chlorobenzylidene)rhodanine]propionic acid isomers with antibacterial activity.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625005169","","x-ray","1.54184","CuKα","","0.0385","0.0368","","","0.1126","0.1145","","","","","","1.17","","","","has coordinates,has Fobs","300207","2025-06-26","02:24:12",""
"2312870","29.96","0.002","11.7394","0.0005","31.263","0.002","90","","109.849","0.008","90","","10342.3","1.2","293","2","293","2","","","","","","","","7","I 1 2/c 1","-I 2yc","15","","Carbonyl(4,4'-di-<i>tert</i>-butyl-2,2'-bypyridine)hydridobis(triphenylphosphane)ruthenium(II) hexaflurophosphate","","- C55 H55 F6 N2 O P3 Ru -","- C55 H55 F6 N2 O P3 Ru -","- C440 H440 F48 N16 O8 P24 Ru8 -","8","1","DG3074","Wysocki, Waldemar; Karczmarzyk, Zbigniew; Kamecka, Anna","Synthesis and structural characterization of ruthenium(II) hydrido carbonyl triphenylphosphine α-diimine complexes with derivatives of 2,2'-bipyridine.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625004619","","","0.71073","MoKα","","0.1362","0.0835","","","0.1976","0.2338","","","","","","1.067","","","","has coordinates,has Fobs","300208","2025-06-26","02:25:21",""
"2312871","11.527","0.002","12.48","0.003","16.788","0.003","89.77","0.03","84.56","0.03","86.2","0.03","2398.9","0.8","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","(2,2'-Biquinoline)carbonylhydridobis(triphenylphosphane)ruthenium(II) hexaflurophosphate","","- C55 H43 F6 N2 O P3 Ru -","- C55 H43 F6 N2 O P3 Ru -","- C110 H86 F12 N4 O2 P6 Ru2 -","2","1","DG3074","Wysocki, Waldemar; Karczmarzyk, Zbigniew; Kamecka, Anna","Synthesis and structural characterization of ruthenium(II) hydrido carbonyl triphenylphosphine α-diimine complexes with derivatives of 2,2'-bipyridine.","Acta crystallographica. Section C, Structural chemistry","2025","81","7","","","10.1107/S2053229625004619","","","0.71073","MoKα","","0.0505","0.0365","","","0.0809","0.0869","","","","","","1.044","","","","has coordinates,has disorder,has Fobs","300208","2025-06-26","02:25:22",""
"2312872","11.5376","0.0009","9.8994","0.0008","8.6624","0.0007","90","","115.308","0.003","90","","894.42","0.13","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(Methanesulfonato-κ<i>O</i>)(methanesulfonic acid-κ<i>O</i>)rubidium(I)","","- C2 H7 O6 Rb S2 -","- C2 H7 O6 Rb S2 -","- C8 H28 O24 Rb4 S8 -","4","0.5","ZO3066","Gabilondo, Eric; Halasyamani, P. Shiv","Crystal growth of an unusual salt derived from methanesulfonic acid: Rb(CH<sub>3</sub>SO<sub>3</sub>)(CH<sub>3</sub>SO<sub>3</sub>H).","Acta crystallographica. Section C, Structural chemistry","2025","81","7","430","434","10.1107/S205322962500556X","","","0.71073","MoKα","","0.0142","0.014","","","0.0424","0.0425","","","","","","1.161","","","","has coordinates,has disorder,has Fobs","300243","2025-06-27","02:15:31",""