# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-22T14:23:29+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 'IUCrData') AND volume = 7 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
"1565983","7.6135","0.0003","23.9582","0.0011","12.4828","0.0006","90","","90","","90","","2276.93","0.18","296","2","296","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Al61.49 Mn11.35 Ni4 -","- Al61.486 Mn11.354 Ni4 -","- Al122.972 Mn22.708 Ni8 -","2","0.125","WM4158","Hu, Qifa; Wen, Bin; Fan, Changzeng","The Al~61.49~Mn~11.35~Ni~4~ phase in the Al–Mn–Ni system","IUCrData","2022","7","1","x220038","","10.1107/S2414314622000384","","","0.71073","MoKα","","0.0556","0.039","","","0.0876","0.0945","","","","","","1.062","","","","has coordinates,has disorder,has Fobs","272821","2022-02-06","04:45:35",""
"1565984","16.53","0.1","12.81","0.05","13.46","0.07","90","","90","","90","","2850","3","295","2","295","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","[Sulfonylbis(bromomethylene)]dibenzene","","- C14 H12 Br2 O2 S -","- C14 H12 Br2 O2 S -","- C112 H96 Br16 O16 S8 -","8","1","WM4157","Corfield, Peter W. R.","[Sulfonylbis(bromomethylene)]dibenzene","IUCrData","2022","7","1","x211351","","10.1107/S2414314621013511","","","0.7107","MoKα","","0.0632","0.046","","","0.099","0.1054","","","","","","1.104","","","","has coordinates,has Fobs","272058","2022-01-15","02:54:41",""
"1565985","6.3657","0.0005","8.1428","0.0007","12.1896","0.0011","72.595","0.002","89.376","0.002","87.805","0.002","602.47","0.09","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Bis(dimethylamine-κ<i>N</i>)bis[4-(1,2,4-triazol-1-yl)benzoato-κ<i>O</i>]copper(II)","","- C22 H26 Cu N8 O4 -","- C22 H26 Cu N8 O4 -","- C22 H26 Cu N8 O4 -","1","0.5","WM4159","Liu, Lin; Han, Zheng-Bo","Bis(dimethylamine-κ<i>N</i>)bis[4-(1,2,4-triazol-1-yl)benzoato-κ<i>O</i>]copper(II)","IUCrData","2022","7","1","x220046","","10.1107/S2414314622000463","","","0.71073","MoKα","","0.0475","0.0377","","","0.0874","0.0926","","","","","","1.03","","","","has coordinates,has Fobs","272059","2022-01-15","02:55:00",""
"1566189","4.785","0.004","13.523","0.011","13.254","0.011","90","","93.94","0.009","90","","855.6","1.2","273","2","273","2","","","","","","","","5","P 1 21 1","P 2yb","4","lactosamine","β-<i>D</i>-Galactopyranosyl-(1→4)–2-amino-2-deoxy-α-<i>D</i>-glucopyranose hydrochloride monohydrate","","- C12 H26 Cl N O11 -","- C12 H26 Cl N O11 -","- C24 H52 Cl2 N2 O22 -","2","1","GG4007","Mossine, Valeri V.; Kelley, Steven P.; Mawhinney, Thomas P.","β-<small>D</small>-Galactopyranosyl-(1→ 4)–2-amino-2-deoxy-α-<small>D</small>-glucopyranose hydrochloride monohydrate (lactosamine)","IUCrData","2022","7","1","x220061","","10.1107/S241431462200061X","","","0.71073","MoKα","","0.1519","0.0658","","","0.1067","0.1312","","","","","","1.01","","","","has coordinates,has Fobs","272347","2022-01-29","03:14:28",""
"1566249","13.386","0.003","6.0085","0.0007","17.843","0.003","90","","108.657","0.015","90","","1359.7","0.4","153","2","153","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Poly[dipotassium [(μ~6~-2,2',2'',2'''-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)disilver(I)] 5.2-hydrate]","","- C16 H26.4 Ag2 K2 N2 O13.2 S4 -","- C16 H16 Ag2 K2 N2 O13.2 S4 -","- C32 H32 Ag4 K4 N4 O26.4 S8 -","2","0.5","","Pacifico, Jessica; Stoeckli-Evans, Helen","Poly[dipotassium [(μ6-2,2′,2′′,2′′′-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)disilver(I)] 5.2-hydrate]","IUCrData","2022","7","2","x220077","","10.1107/S2414314622000773","","","0.71073","MoKα","","0.0539","0.0482","","","0.1106","0.1135","","","","","","1.165","","","","has coordinates,has Fobs","300370","2025-07-05","10:12:55",""
"1566307","9.915","0.0002","7.2523","0.0002","11.9573","0.0003","90","","98.558","0.002","90","","850.23","0.04","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Hydroxybenzenaminium acetate","","- C8 H11 N O3 -","- C8 H11 N O3 -","- C32 H44 N4 O12 -","4","1","VM4050","Moussa Slimane, Nabila; Benarous, Nesrine; Bougueria, Hassiba; Cherouana, Aouatef","2-Hydroxybenzenaminium acetate","IUCrData","2022","7","2","x220112","","10.1107/S2414314622001122","","","0.71073","MoKα","","0.0431","0.0375","","","0.1029","0.1087","","","","","","1.046","","","","has coordinates,has Fobs","272553","2022-02-04","03:35:26",""
"1566374","9.5487","0.0004","11.4141","0.0004","15.0254","0.0006","107.486","0.002","94.791","0.002","111.423","0.002","1419.16","0.1","170","2","170","2","","","","","","","","5","P -1","-P 1","2","Bis[1,2-bis(4-chlorophenyl)ethylene-1,2-dithiolato(1-)]nickel(II)","Bis[1,2-bis(4-chlorophenyl)-2-sulfanylideneethane-1-thiolato]nickel(II)","","- C28 H16 Cl4 Ni S4 -","- C28 H16 Cl4 Ni S4 -","- C56 H32 Cl8 Ni2 S8 -","2","1","GG4008","Koehne, Sydney; Mirmelli, Bailey; Mague, Joel T.; Donahue, James P.","Bis[1,2-bis(4-chlorophenyl)ethylene-1,2-dithiolato(1–)]nickel(II)","IUCrData","2022","7","2","x220148","","10.1107/S2414314622001481","","","0.71073","MoKα","","0.0625","0.0404","","","0.0976","0.112","","","","","","1.026","","","","has coordinates,has Fobs","273019","2022-02-18","03:22:37",""
"1566375","36.615","0.0018","8.0709","0.0003","36.282","0.003","90","","90.863","0.005","90","","10720.7","1.1","120","2","120","2","","","","","","","","2","C 1 2/c 1","-C 2yc","15","","13,13'-Bi(dibenzo[<i>b</i>,<i>i</i>]fluorenylidene)","","- C42 H24 -","- C42 H24 -","- C672 H384 -","16","2","BT4120","Schollmeyer, Dieter; Detert, Heiner","13,13'-Bi(dibenzo[<i>a</i>,<i>i</i>]fluorenylidene)","IUCrData","2022","7","2","x220169","","10.1107/S2414314622001699","","","0.71073","MoKα","","0.1459","0.0723","","","0.182","0.2281","","","","","","1.033","","","","has coordinates,has Fobs","273020","2022-02-18","03:23:15",""
"1566403","12.1115","0.0002","10.6282","0.0002","17.4772","0.0003","90","","127.723","0.001","90","","1779.48","0.06","293","","293","","","","","","","","synthesis as described","5","P 1 21/c 1","-P 2ybc","14","","Bis(2-aminobenzimidazolium) sulfate monohydrate","","- C14 H18 N6 O5 S -","- C14 H18 N6 O5 S -","- C56 H72 N24 O20 S4 -","4","1","HB4397","Peña Hueso, Adrian; Esparza Ruiz, Adriana; Flores Parra, Angelina","Bis(2-aminobenzimidazolium) sulfate monohydrate","IUCrData","2022","7","2","x220172","","10.1107/S2414314622001729","","x-ray","0.71073","MoKα","","0.0922","0.0408","","0.1178","0.0496","0.0496","","","","","","1.0344","","","","has coordinates,has Fobs","273128","2022-02-23","03:24:08",""
"1566424","9.7089","0.0008","14.351","0.0012","14.2749","0.0015","90","","106.946","0.01","90","","1902.6","0.3","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 10-cyano-7-hydroxy-6-oxo-3-phenyl-8,9,10,10a-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromene-10-carboxylate","","- C23 H19 N O5 -","- C23 H19 N O5 -","- C92 H76 N4 O20 -","4","1","HB4401","Surya Prakash Rao, H.; M, Prabakaran; Muthukumaran, Jayaraman","Ethyl 10-cyano-7-hydroxy-6-oxo-3-phenyl-8,9,10,10a-tetrahydro-6<i>H</i>-benzo[<i>c</i>]chromene-10-carboxylate","IUCrData","2022","7","2","x220199","","10.1107/S2414314622001997","","","0.71073","MoKα","","0.0729","0.046","","","0.133","0.1567","","","","","","0.952","","","","has coordinates,has Fobs","273176","2022-02-26","03:16:08",""
"1566425","11.5857","0.0006","7.0616","0.0004","16.6118","0.0009","90","","108.222","0.002","90","","1290.92","0.12","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","5-Phenyl-3-(2-phosphonoethyl)-1,2,3-triazol-1-ium chloride","","- C10 H13 Cl N3 O3 P -","- C10 H13 Cl N3 O3 P -","- C40 H52 Cl4 N12 O12 P4 -","4","1","TX4001","Chachlaki, Elpiniki; Choquesillo-Lazarte, Duane; Demadis, Konstantinos D.","5-Phenyl-3-(2-phosphonoethyl)-1,2,3-triazol-1-ium chloride","IUCrData","2022","7","2","x220189","","10.1107/S2414314622001894","","","1.54178","CuKα","","0.045","0.0424","","","0.1252","0.1291","","","","","","1.109","","","","has coordinates,has Fobs","273177","2022-02-26","03:16:32",""
"1566560","7.4224","0.0013","7.4518","0.0011","8.4986","0.0016","105.726","0.007","97.426","0.009","112.383","0.007","403.85","0.13","296","2","296.15","","","","","","","","","6","P -1","-P 1","2","4-Amidinopyridinium hexachloridostannate(IV) dihydrate","4-[Amino(iminiumyl)methyl]pyridin-1-ium hexachloridostannate(IV) dihydrate","","- C6 H13 Cl6 N3 O2 Sn -","- C6 H13 Cl6 N3 O2 Sn -","- C6 H13 Cl6 N3 O2 Sn -","1","0.5","HB4399","Ghallab, Rochdi; Bougueria, Hassiba; Merazig, Hocine","4-Amidinopyridinium hexachloridostannate(IV) dihydrate","IUCrData","2022","7","3","x220195","","10.1107/S241431462200195X","","","0.71073","MoKα","","0.0753","0.0458","","","0.0779","0.0852","","","","","","1.149","","","","has coordinates,has disorder,has Fobs","273320","2022-03-04","03:16:04",""
"1566561","7.4624","0.0002","8.4715","0.0002","10.1324","0.0002","101.434","0.001","90.043","0.001","107.554","0.001","597.34","0.02","296","2","296.15","","","","","","","","","6","P -1","-P 1","2","","Bis(2-amino-3,5-dichloropyridinium) hexachloridostannate(IV) dihydrate","","- C10 H14 Cl10 N4 O2 Sn -","- C10 H14 Cl10 N4 O2 Sn -","- C10 H14 Cl10 N4 O2 Sn -","1","0.5","BH4066","Ghallab, Rochdi; Bougueria, Hassiba; Merazig, Hocine","Bis(2-amino-3,5-dichloropyridinium) hexachloridostannate(IV) dihydrate","IUCrData","2022","7","3","x220191","","10.1107/S2414314622001912","","","0.71073","MoKα","","0.029","0.0252","","","0.054","0.0566","","","","","","1.021","","","","has coordinates,has Fobs","300370","2025-07-05","10:12:55",""
"1566594","10.816","0.002","7.0106","0.0015","13.169","0.003","90","","106.833","0.004","90","","955.8","0.3","123","2","123","2","","","","","","","","5","P 1 21 1","P 2yb","4","1-(Methyl-α-<i>D</i>-glucopyranosid-6-yl)-3-vinylimidazolium iodide dimethylformamide monosolvate","3-Ethenyl-1-(methyl-α-<i>D</i>-glucopyranosid-6-yl)imidazolium iodide dimethylformamide monosolvate","","- C15 H26 I N3 O6 -","- C15 H26 I N3 O6 -","- C30 H52 I2 N6 O12 -","2","1","VM4051","Lambrecht, Sina; Villinger, Alexander; Jopp, Stefan","1-(Methyl-α-<small>D</small>-glucopyranosid-6-yl)-3-vinylimidazolium iodide dimethylformamide monosolvate","IUCrData","2022","7","3","x220265","","10.1107/S2414314622002656","","","0.71073","MoKα","","0.0322","0.0283","","","0.0588","0.0603","","","","","","1.032","","","","has coordinates,has Fobs","273642","2022-03-11","03:34:45",""
"1566595","19.5585","0.0008","24.7224","0.001","29.8538","0.001","90","","90","","90","","14435.3","1","99.98","","99.98","","","","","","","","","8","P b c a","-P 2ac 2ab","61","","(Cryptand-222)potassium (4-methylbenzenethiolato)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato]manganate(II) tetrahydrofuran disolvate","","- C77 H83 Cl4 K Mn N6 O8 S -","- C77 H83 Cl4 K Mn N6 O8 S -","- C616 H664 Cl32 K8 Mn8 N48 O64 S8 -","8","1","BT4121","Yuan, Yiwen; Li, Jianfeng","([2.2.2]Cryptand)potassium (4-methylbenzenethiolato)[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato]manganate(II) tetrahydrofuran disolvate","IUCrData","2022","7","3","x220241","","10.1107/S2414314622002413","","","0.71073","MoKα","","0.0899","0.049","","","0.0987","0.1153","","","","","","1.026","","","","has coordinates,has disorder,has Fobs","273643","2022-03-11","03:35:28",""
"1566596","11.426","0.0005","9.0735","0.0003","15.5434","0.0005","90","","102.118","0.004","90","","1575.54","0.1","200","1","200","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-(2-Methylphenyl)-4,4'-bipyridin-1-ium tetrafluoridoborate","","- C17 H15 B F4 N2 -","- C17 H15 B F4 N2 -","- C68 H60 B4 F16 N8 -","4","1","BH4067","Welton, Claire E.; Nesterov, Vladimir N.; Smucker, Bradley W.","1-(2-Methylphenyl)-4,4'-bipyridin-1-ium tetrafluoridoborate","IUCrData","2022","7","3","x220248","","10.1107/S2414314622002486","","x-ray","1.54184","CuKα","","0.1179","0.1081","","","0.366","0.3782","","","","","","1.634","","","","has coordinates,has disorder,has Fobs","273644","2022-03-11","03:35:58",""
"1566718","30.3989","0.0015","8.7177","0.0005","14.0581","0.0007","90","","115.367","0.002","90","","3366.3","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(<i>E</i>)-5-(4-Methylbenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-indazol-4-one","","- C21 H18 N2 O -","- C21 H18 N2 O -","- C168 H144 N16 O8 -","8","1","TK4075","Meenatchi, C. Selva; Athimoolam, S.; Suresh, J.; Priya, R. Vishnu; Rubina, S. Raja; Bhandari, S. R.","(<i>E</i>)-5-(4-Methylbenzylidene)-1-phenyl-4,5,6,7-tetrahydro-1<i>H</i>-indazol-4-one","IUCrData","2022","7","3","x220283","","10.1107/S2414314622002838","","","0.71073","MoKα","","0.0509","0.0435","","","0.1148","0.1258","","","","","","1.065","","","","has coordinates,has Fobs","274096","2022-03-30","02:02:57",""
"1566728","7.1533","0.0016","11.936","0.003","9.004","0.002","90","","98.128","0.005","90","","761.1","0.3","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","4-Chloro-5-(dimethylamino)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3(2<i>H</i>)-one","","- C15 H14 Cl N5 O2 -","- C15 H14 Cl N5 O2 -","- C30 H28 Cl2 N10 O4 -","2","1","VM4052","Song, Jingjing; Jiang, Xinyu; Wang, Ziyi; Pei, Jingyao; Li, Hongsen","4-Chloro-5-(dimethylamino)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3(2<i>H</i>)-one","IUCrData","2022","7","3","x220342","","10.1107/S241431462200342X","","","0.71073","MoKα","","0.0451","0.0418","","","0.0973","0.0998","","","","","","1.037","","","","has coordinates,has Fobs","274192","2022-04-01","02:24:28",""
"1566729","4.60717","0.00011","20.7275","0.0005","12.6444","0.0003","90","","91.911","0.002","90","","1206.81","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-(Benzo[<i>d</i>]thiazol-2-yl)-2<i>H</i>-chromen-2-one","","- C16 H9 N O2 S -","- C16 H9 N O2 S -","- C64 H36 N4 O8 S4 -","4","1","XI4003","Abdallah, Amira E. M.; Elgemeie, Galal H.; Jones, Peter G.","3-(Benzo[<i>d</i>]thiazol-2-yl)-2<i>H</i>-chromen-2-one","IUCrData","2022","7","3","x220332","","10.1107/S2414314622003327","","","1.54184","CuKα","","0.0497","0.0491","","","0.1194","0.1197","","","","","","1.248","","","","has coordinates,has Fobs","274193","2022-04-01","02:25:33",""
"1566768","6.0921","0.0003","8.5778","0.0005","18.726","0.0011","94.922","0.002","90.428","0.002","98.945","0.002","962.88","0.09","297","2","297.15","","","","","","","","","4","P -1","-P 1","2","Bis(oxotremorine) fumarate bis(fumaric acid)","1-[4-(2-Oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidinium (2<i>E</i>)-but-2-enedioate bis[(2<i>E</i>)-but-2-enedioic acid]","","- C36 H48 N4 O14 -","- C36 H48 N4 O14 -","- C36 H48 N4 O14 -","1","0.5","ZL4049","Naeem, Marilyn; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","Bis(oxotremorine) fumarate bis(fumaric acid)","IUCrData","2022","7","4","x220364","","10.1107/S2414314622003649","","","0.71073","MoKα","","0.0545","0.0421","","","0.1011","0.1089","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","300370","2025-07-05","10:12:55",""
"1566790","9.1574","0.0005","12.0339","0.0006","14.0667","0.0007","91.989","0.001","96.924","0.001","102.996","0.001","1496.35","0.13","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine bis(1,2,3,5-tetrafluoro-4,6-diiodobenzene)","","- C26 H13 F8 I4 N3 -","- C26 H13 F8 I4 N3 -","- C52 H26 F16 I8 N6 -","2","1","HB4404","Bosch, Eric; Bowling, Nathan P.","5-{[4-(Dimethylamino)phenyl]ethynyl}pyrimidine–1,2,3,5-tetrafluoro-4,6-diiodobenzene (1/2)","IUCrData","2022","7","4","x220380","","10.1107/S2414314622003807","","","0.71073","MoKα","","0.0229","0.0202","","","0.0452","0.0463","","","","","","1.09","","","","has coordinates,has Fobs","274506","2022-04-13","02:14:29",""
"1566848","12.6886","0.0007","9.2655","0.0006","11.6024","0.0007","90","","105.374","0.002","90","","1315.24","0.14","273","2","273","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(Phenylsulfonyl)-1<i>H</i>-indole-2-carbaldehyde","","- C15 H11 N O3 S -","- C15 H11 N O3 S -","- C60 H44 N4 O12 S4 -","4","1","HB4405","Pineda, Leslie W.; Ferllini, Natasha; Cabezas, Jorge A.","1-(Phenylsulfonyl)-1<i>H</i>-indole-2-carbaldehyde","IUCrData","2022","7","4","x220401","","10.1107/S2414314622004011","","","0.71073","MoKα","","0.1055","0.0479","","","0.0975","0.1136","","","","","","1.01","","","","has coordinates,has Fobs","274655","2022-04-23","01:57:51",""
"1566849","20.1021","0.001","21.5505","0.0009","17.9807","0.0009","90","","90","","90","","7789.4","0.6","100.08","","100.08","","","","","","","","","5","P c c n","-P 2ab 2ac","56","","Nitrato(5,10,15,20-tetraphenylporphinato)manganese(III)–benzene–<i>n</i>-hexane (2/1/1)","","- C50 H38 Mn N5 O3 -","- C50 H38 Mn N5 O3 -","- C400 H304 Mn8 N40 O24 -","8","1","WM4162","Cao, Hongli; Wang, Junwen; Li, Jianfeng","Nitrato(5,10,15,20-tetraphenylporphinato)manganese(III)–benzene–<i>n</i>-hexane (2/1/1)","IUCrData","2022","7","4","x220386","","10.1107/S2414314622003868","","","0.71073","MoKα","","0.0752","0.0495","","","0.1278","0.148","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","274656","2022-04-23","01:58:28",""
"1566903","16.99261","0.00018","6.02635","0.00007","17.4076","0.0002","90","","107.831","0.0012","90","","1696.97","0.03","100","0.1","100","0.1","","","","","","","","6","P 1 21 1","P 2yb","4","","4-Amino-5-(4-bromobenzoyl)-3-(benzo[<i>d</i>]thiazol-2-yl)-2-[(2',3',4',6'-tetra-<i>O</i>-acetyl-β-<i>D</i>-galactopyranosyl)sulfanyl]thiophene","","- C32 H29 Br N2 O10 S3 -","- C32 H29 Br N2 O10 S3 -","- C64 H58 Br2 N4 O20 S6 -","2","1","MW2186","Azzam, Rasha A.; Elgemeie, Galal H.; Gad, Nagwa M.; Jones, Peter G.","4-Amino-5-(4-bromobenzoyl)-3-(benzo[<i>d</i>]thiazol-2-yl)-2-[(2',3',4',6'-tetra-<i>O</i>-acetyl-β-<small>D</small>-galactopyranosyl)sulfanyl]thiophene","IUCrData","2022","7","4","x220412","","10.1107/S2414314622004126","","x-ray","1.54184","CuKα","","0.0234","0.0232","","","0.0616","0.0618","","","","","","1.039","","","","has coordinates,has Fobs","274834","2022-05-03","02:39:25",""
"1566904","19.1257","0.001","9.3864","0.0005","10.0502","0.0006","90","","103.546","0.006","90","","1754.04","0.17","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Hydroxyethylammonium [2-(2,6-dichloroanilino)phenyl]acetate monohydrate","","- C16 H20 Cl2 N2 O4 -","- C16 H20 Cl2 N2 O4 -","- C64 H80 Cl8 N8 O16 -","4","1","BH4068","Obidova, Nodira; Ashurov, Jamshid; Izotova, Lidiya; Ibragimov, Bakhtiyar","2-Hydroxyethylammonium [2-(2,6-dichloroanilino)phenyl]acetate monohydrate","IUCrData","2022","7","4","x220441","","10.1107/S2414314622004412","","","1.54184","CuKα","","0.0869","0.0505","","","0.1146","0.1344","","","","","","1.013","","","","has coordinates,has Fobs","274835","2022-05-03","02:39:53",""
"1567009","18.0776","0.0002","48.2301","0.0005","4.5424","0.0002","90","","90","","90","","3960.45","0.18","219.9","0.4","219.9","0.4","","","","","","","","4","F d d 2","F 2 -2d","43","","1,1'-Methylenebis(4,4'-bipyridin-1-ium) dibromide","","- C21 H18 Br2 N4 -","- C21 H18 Br2 N4 -","- C168 H144 Br16 N32 -","8","0.5","BX4020","Schuster, Sara A.; Nesterov, Volodymyr V.; Smucker, Bradley W.","1,1'-Methylenebis(4,4'-bipyridin-1-ium) dibromide","IUCrData","2022","7","5","x220526","","10.1107/S2414314622005260","","x-ray","1.54178","CuKα","","0.0224","0.0223","","","0.0533","0.0533","","","","","","1.158","","","","has coordinates,has Fobs","275595","2022-05-21","02:15:44",""
"1567010","15.4863","0.0002","22.2936","0.0003","7.21","0.0001","90","","90","","90","","2489.22","0.06","219.9","0.4","219.9","0.4","","","","","","","","5","P n m a","-P 2ac 2n","62","","1,1'-Methylenebis{4-[(<i>E</i>)-2-(pyridin-4-yl)ethenyl]pyridinium} dibromide dihydrate","","- C25 H26 Br2 N4 O2 -","- C25 H26 Br2 N4 O2 -","- C100 H104 Br8 N16 O8 -","4","0.5","BX4021","Neal, Henry C.; Nesterov, Volodymyr V.; Smucker, Bradley W.","1,1'-Methylenebis{4-[(<i>E</i>)-2-(pyridin-4-yl)ethenyl]pyridinium} dibromide dihydrate","IUCrData","2022","7","5","x220525","","10.1107/S2414314622005259","","x-ray","1.54184","CuKα","","0.0414","0.0362","","","0.1006","0.1038","","","","","","1.089","","","","has coordinates,has disorder,has Fobs","275596","2022-05-21","02:16:12",""
"1567011","6.1823","0.0003","24.9509","0.0011","12.7606","0.0006","90","","100.257","0.002","90","","1936.92","0.16","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(Phenyliodosyl)benzene tosylate dihydrate","Oxodiphenyl-λ^5^-iodanylium 4-methylbenzenesulfonate dihydrate","","- C19 H21 I O6 S -","- C19 H21 I O6 S -","- C76 H84 I4 O24 S4 -","4","1","BH4069","Smith, Timothy J.; Koser, Gerald; Chen, Yi; Zeller, Matthias; Iacino, Rocco; Selzer, Nichole","(Phenyliodosyl)benzene tosylate dihydrate","IUCrData","2022","7","5","x220522","","10.1107/S2414314622005223","","","0.71073","MoKα","","0.0218","0.0183","","","0.0411","0.0424","","","","","","1.091","","","","has coordinates,has Fobs","275597","2022-05-21","02:16:47",""
"1567082","23.0488","0.0009","8.1149","0.0003","18.3223","0.0007","90","","104.454","0.001","90","","3318.5","0.2","298","2","298","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ethyl 2-[4-(4-methoxybenzyl)-3-methyl-6-oxopyridazin-1-yl]acetate","","- C17 H20 N2 O4 -","- C17 H20 N2 O4 -","- C136 H160 N16 O32 -","8","1","TK4077","Zaoui, Younes; Assila, Hamza; Mague, Joel T.; Alsubari, Abdulsalam; Taoufik, Jamal; Ramli, Youssef; Ansar, Mhammed","Ethyl 2-[4-(4-methoxybenzyl)-3-methyl-6-oxopyridazin-1-yl]acetate","IUCrData","2022","7","6","x220582","","10.1107/S241431462200582X","","","0.71073","MoKα","","0.0625","0.0479","","","0.1484","0.1602","","","","","","1.105","","","","has coordinates,has disorder,has Fobs","300370","2025-07-05","10:12:55",""
"1567083","4.3773","0.0007","13.585","0.002","14.057","0.003","90","","90","","90","","835.9","0.3","200","2","200","2","","","","","","","Lancaster Synthesis","4","P 21 21 21","P 2ac 2ab","19","","2,6-Dibromo-4-methylaniline","","- C7 H7 Br2 N -","- C7 H7 Br2 N -","- C28 H28 Br8 N4 -","4","1","HB4398","Brihi, Ouarda; Medjani, Meriem; Bougueria, Hassiba; Djedouani, Amel; Francois, Michelle; Fleutot, Solenne; Boudjada, Ali","2,6-Dibromo-4-methylaniline","IUCrData","2022","7","6","x220577","","10.1107/S2414314622005776","","x-ray","0.71073","MoKα","","0.0446","0.0299","","","0.0663","0.0723","","","","","","0.909","","","","has coordinates,has Fobs","275905","2022-06-08","02:33:26",""
"1567144","19.3389","0.0007","18.1968","0.0007","34.039","0.001","90","","90","","90","","11978.5","0.7","123","2","123","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Tetraaquadodekakis-μ~2~-chlorido-diiodido-<i>octahedro</i>-\ hexaniobium(12 <i>Nb</i>—<i>Nb</i>) tetrahydrofuran octasolvate","","- C32 H72 Cl12 I2 Nb6 O12 -","- C32 H72 Cl12 I2 Nb6 O12 -","- C256 H576 Cl96 I16 Nb48 O96 -","8","1","WM4165","Schröder, Florian; Köckerling, Martin","Tetraaquadodekakis-μ~2~-chlorido-diiodido-<i>octahedro</i>-hexaniobium(12 <i>Nb</i>—<i>Nb</i>) tetrahydrofuran octasolvate","IUCrData","2022","7","6","x220618","","10.1107/S2414314622006186","","","0.71073","MoKα","","0.0804","0.0512","","","0.1167","0.1322","","","","","","1.057","","","","has coordinates,has disorder,has Fobs","276081","2022-06-17","02:05:17",""
"1567182","8.9701","0.0003","13.2202","0.0005","14.0861","0.0005","99.609","0.003","103.133","0.003","107.676","0.003","1499","0.1","263","1","263","1","","","","","","","","5","P -1","-P 1","2","","Bis{[amino(iminiumyl)methyl]urea} tetrakis{2-[(dimethylamino)(iminiumyl)methyl]guanidine} di-μ~6~-oxido-tetra-μ~3~-oxido-tetradeca-μ~2~-oxido-octaoxidodecavanadium(V) tetrahydrate","","- C20 H70 N28 O34 V10 -","- C20 H70 N28 O34 V10 -","- C20 H70 N28 O34 V10 -","1","0.5","WM4167","Pérez-Benítez, Aarón; Ariza-Ramírez, Jorge Luis; Fortis-Valera, Monserrat; Arroyo-Carmona, Rosa Elena; Martínez de la Luz, María Isabel; Ramírez-Contreras, Diego; Bernès, Sylvain","Bis{[amino(iminiumyl)methyl]urea} tetrakis{2-[(dimethylamino)(iminiumyl)methyl]guanidine} di-μ~6~-oxido-tetra-μ~3~-oxido-tetradeca-μ~2~-oxido-octaoxidodecavanadium(V) tetrahydrate","IUCrData","2022","7","6","x220627","","10.1107/S2414314622006277","","x-ray","0.56083","AgKα","","0.0685","0.0402","","","0.0945","0.1012","","","","","","0.828","","","","has coordinates,has Fobs","276266","2022-06-25","01:57:05",""
"1567183","7.6531","0.0008","11.7862","0.0012","16.8371","0.0018","81.35","0.002","85.884","0.002","80.44","0.002","1478.9","0.3","90","0.5","90","0.5","","","","","","","","4","P -1","-P 1","2","","[1,4]Ditellurino[2,3-<i>b</i>:5,6-<i>b</i>']dipyrazine","","- C8 H4 N4 Te2 -","- C8 H4 N4 Te2 -","- C48 H24 N24 Te12 -","6","3","HB4407","Franklin, Donna; Lee, Aundrea; Fronczek, Frank R.; Junk, Thomas","[1,4]Ditellurino[2,3-<i>b</i>:5,6-<i>b</i>']dipyrazine","IUCrData","2022","7","6","x220622","","10.1107/S2414314622006228","","","0.71073","MoKα","","0.0276","0.024","","","0.0563","0.0577","","","","","","1.1","","","","has coordinates,has Fobs","276267","2022-06-25","01:58:02",""
"1567378","26.85","0.001","15.6862","0.0006","13.5175","0.0006","90","","90.062","0.002","90","","5693.2","0.4","296","","298","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","Henhexacontacopper dotriacontasulfur","","- Cu61.39 S32 -","- Cu61.385 S32 -","- Cu245.54 S128 -","4","1","WM4164","Zhou, Yawei; Fan, Changzeng; Wen, Bin; Zhang, Lifeng","Natural djurleite with refined composition Cu61.39S32 revealing disorder of some Cu sites","IUCrData","2022","7","7","x220694","","10.1107/S2414314622006940","","","0.71073","MoKα","","0.1139","0.0674","","","0.1152","0.1322","","","","","","0.952","","","","has coordinates,has disorder,has Fobs","300370","2025-07-05","10:12:56",""
"1567379","8.8585","0.0003","18.0405","0.0005","23.1961","0.0007","90","","90","","90","","3707","0.2","150","2","150","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-{4-[(2-Oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate","","- C21 H19 N5 O3 -","- C21 H19 N5 O3 -","- C168 H152 N40 O24 -","8","1","BX4022","Abad, Nadeem; Missioui, Mohcine; Alsubari, Abdulsalam; Mague, Joel T.; Essassi, El Mokhtar; Ramli, Youssef","Crystal structure of ethyl 2-{4-[(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate","IUCrData","2022","7","7","","","10.1107/S2414314622006939","","","1.54178","CuKα","","0.0438","0.0351","","","0.0816","0.0872","","","","","","1.048","","","","has coordinates,has Fobs","276905","2022-07-23","04:25:09",""
"1567380","35.832","0.005","10.2608","0.0015","22.034","0.003","90","","118.095","0.003","90","","7146.6","1.8","100","","100","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","[(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate dichloromethane monosolvate","","- C33 H58 B Cl2 F4 Ir N3 P -","- C33 H58 B Cl2 F4 Ir N3 P -","- C264 H464 B8 Cl16 F32 Ir8 N24 P8 -","8","1","WM4168","Rushlow, Joshua; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward","[(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate dichloromethane monosolvate","IUCrData","2022","7","7","x220685","","10.1107/S241431462200685X","","","0.71073","MoKα","","0.028","0.0219","","","0.0492","0.0521","","","","","","1.046","","","","has coordinates,has Fobs","276906","2022-07-23","04:25:40",""
"1567381","6.1595","0.0005","6.1595","0.0005","6.1595","0.0005","90","","90","","90","","233.69","0.03","150","2","150","2","","","","","","","","3","F m -3 m","-F 4 2 3","225","","Tin tellurium selenide","","- Se0.27 Sn Te0.73 -","- Se0.27 Sn Te0.73 -","- Se1.08 Sn4 Te2.92 -","4","0.0208333","","Moris, Silvana; Galdámez, Antonio","Rerefinement of the crystal structure of SnTe~0.73(2)~Se~0.27(2)~ from single-crystal X-ray diffraction data","IUCrData","2022","7","7","x220729","","10.1107/S2414314622007295","","","0.71073","MoKα","","0.0447","0.0447","","","0.1149","0.1149","","","","","","1.485","","","","has coordinates,has Fobs","276907","2022-07-23","04:26:17",""
"1567405","14.4362","0.0004","21.3403","0.0006","9.2949","0.0003","90","","98.356","0.001","90","","2833.11","0.14","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Azido-<i>N</i>-(4-methylphenyl)acetamide","","- C9 H10 N4 O -","- C9 H10 N4 O -","- C108 H120 N48 O12 -","12","3","TK4079","Missioui, Mohcine; Guerrab, Walid; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef","2-Azido-<i>N</i>-(4-methylphenyl)acetamide","IUCrData","2022","7","7","x220621","","10.1107/S2414314622006216","","","1.54178","CuKα","","0.0756","0.0585","","","0.1615","0.1783","","","","","","1.045","","","","has coordinates,has Fobs","277015","2022-07-30","02:11:02",""
"1567501","8.478","0.0011","10.5773","0.0017","14.5191","0.0019","95.81","0.012","105.762","0.012","110.651","0.014","1144.1","0.3","170.1","0.5","170.1","0.5","","","","","","","","6","P -1","-P 1","2","4-Hexenylthiazole orange iodide monohydrate","1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate","","- C24 H27 I N2 O S -","- C24 H27 I N2 O S -","- C48 H54 I2 N4 O2 S2 -","2","1","HB4408","Shank, Nathaniel; Stadler, Andrea L.; Barrett, Sean P.; Padgett, Clifford W.","1-(Hex-5-en-1-yl)-4-{[3-methyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}quinolin-1-ium iodide monohydrate","IUCrData","2022","7","8","x220797","","10.1107/S2414314622007970","","x-ray","0.71073","MoKα","","0.1233","0.0601","","","0.1337","0.1711","","","","","","1.03","","","","has coordinates,has Fobs","277319","2022-08-19","01:55:47",""
"1567532","41.574","0.003","8.6065","0.0007","18.2384","0.0014","90","","90","","90","","6525.8","0.9","100","2","100","2","","","","","","","","7","P b c n","-P 2n 2ab","60","","Bis[3,5-difluoro-2-(pyridin-2-yl)phenyl](4,4'-dimethoxy-2,2'-bipyridine)iridium(III) hexafluoridophosphate","","- C34 H24 F10 Ir N4 O2 P -","- C34 H24 F10 Ir N4 O2 P -","- C272 H192 F80 Ir8 N32 O16 P8 -","8","1","ZL4051","Shevlin, Madelyn R.; Stumbo, Emily E.; McMillen, Colin D.; Pienkos, Jared A.","Bis[3,5-difluoro-2-(pyridin-2-yl)phenyl](4,4'-dimethoxy-2,2'-bipyridine)iridium(III) hexafluoridophosphate","IUCrData","2022","7","8","x220830","","10.1107/S2414314622008306","","","1.54178","CuKα","","0.0317","0.0278","","","0.0639","0.0677","","","","","","1.163","","","","has coordinates,has Fobs","277425","2022-08-27","02:54:16",""
"1567533","8.3567","0.0003","7.0331","0.0002","16.5792","0.0006","90","","91.218","0.001","90","","974.2","0.06","198","2","198","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Tetracarbonyldi-μ-chlorido-dichloridobis(η^5^-cyclopentadienyl)diirondigallium(2 <i>Fe—Ga</i>)","","- C14 H10 Cl4 Fe2 Ga2 O4 -","- C14 H10 Cl4 Fe2 Ga2 O4 -","- C28 H20 Cl8 Fe4 Ga4 O8 -","2","0.5","BT4125","Harakas, George N.; Demmin, Mary Elizabeth","Tetracarbonyldi-μ-chlorido-dichloridobis(η^5^-cyclopentadienyl)diirondigallium(2 <i>Fe{—</i>Ga})","IUCrData","2022","7","8","x220832","","10.1107/S241431462200832X","","","0.71073","MoKa","","0.0547","0.0388","","","0.0812","0.0855","","","","","","1.208","","","","has coordinates,has disorder,has Fobs","277426","2022-08-27","02:54:58",""
"1567534","6.0155","0.0001","16.5935","0.0003","19.2093","0.0003","101.541","0.002","97.341","0.002","92.928","0.002","1857.47","0.06","150.15","","150.15","","","","","","","","","4","P -1","-P 1","2","","4,4'-Methylenebis[<i>N</i>-(2-hydroxy-3-methoxybenzylidene)-2,6-diisopropylaniline]","","- C41 H50 N2 O4 -","- C41 H50 N2 O4 -","- C82 H100 N4 O8 -","2","1","BV4044","Prapakaran, Tulasi; Murugavel, Ramaswamy","4,4'-Methylenebis[<i>N</i>-(2-hydroxy-3-methoxybenzylidene)-2,6-diisopropylaniline]","IUCrData","2022","7","8","x220793","","10.1107/S2414314622007933","","x-ray","0.71073","MoKα","","0.0619","0.0482","","","0.1166","0.1264","","","","","","1.027","","","","has coordinates","277427","2022-08-27","02:55:52",""
"1567606","12.1592","0.0008","18.926","0.0014","20.3097","0.0017","90","","91.474","0.003","90","","4672.2","0.6","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Ethidium heptafluorobutyrate","3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium 2,2,3,3,4,4,4-heptafluorobutyrate","","- C25 H20 F7 N3 O2 -","- C25 H20 F7 N3 O2 -","- C200 H160 F56 N24 O16 -","8","2","XU4048","Shimazaki, Runa; Sadakiyo, Masaaki","Ethidium heptafluorobutyrate","IUCrData","2022","7","9","x220884","","10.1107/S2414314622008847","","","0.71069","MoKα","","0.1146","0.0892","","","0.2023","0.2182","","","","","","1.107","","","","has coordinates,has Fobs","277751","2022-09-09","02:09:15",""
"1567607","6.3498","0.0005","9.8991","0.0009","11.5969","0.001","90","","105.817","0.003","90","","701.35","0.1","150","2","149.98","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-Methyl-5-nitroimidazolium chloride","","- C4 H6 Cl N3 O2 -","- C4 H6 Cl N3 O2 -","- C16 H24 Cl4 N12 O8 -","4","1","TK4083","Bellia, Sophia; Anderson, Grace; Zeller, Matthias; Mirjafari, Arsalan; Hillesheim, Patrick C.","1-Methyl-5-nitroimidazolium chloride","IUCrData","2022","7","9","x220878","","10.1107/S2414314622008781","","","0.71073","MoKα","","0.0275","0.0255","","","0.0702","0.0715","","","","","","1.08","","","","has coordinates,has Fobs","277752","2022-09-09","02:10:02",""
"1567638","8.3312","0.0014","9.6506","0.0016","11.797","0.002","94.261","0.004","107.335","0.004","112.326","0.003","818.4","0.2","200","2","200","2","","","","","","","","3","P -1","-P 1","2","","3-(2,3-Dimethoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one","","- C21 H18 O4 -","- C21 H18 O4 -","- C42 H36 O8 -","2","1","HB4411","Sung, Jiha","3-(2,3-Dimethoxyphenyl)-2,3-dihydro-1<i>H</i>-benzo[<i>f</i>]chromen-1-one","IUCrData","2022","7","9","x220885","","10.1107/S2414314622008859","","","0.71073","MoKα","","0.0967","0.0569","","","0.1321","0.2044","","","","","","1.128","","","","has coordinates,has Fobs","277824","2022-09-14","01:49:22",""
"1567639","7.4776","0.0001","19.104","0.0002","26.0919","0.0003","90","","90","","90","","3727.28","0.08","112.3","0.7","112.3","0.7","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C20 H14 I2 N2 O2 -","- C20 H14 I2 N2 O2 -","- C160 H112 I16 N16 O16 -","8","1","GG4010","Blackwelder, Lauren A.; Kelley, Andrea R.; Balaich, Gary J.; Jefferies, Latisha R.","2,2'-{(1<i>E</i>,1'<i>E</i>)-[Ethane-1,2-diylbis(azanylylidene)]bis(methanylylidene)}bis(4-iodophenol)","IUCrData","2022","7","9","x220895","","10.1107/S2414314622008951","","x-ray","0.71073","MoKα","","0.0226","0.0202","","","0.0435","0.0443","","","","","","1.087","","","","has coordinates,has Fobs","277825","2022-09-14","01:50:16",""
"1567651","8.405","0.001","11.029","0.002","11.52","0.003","89.1","0.02","77.06","0.02","87.17","0.02","1039.5","0.4","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Isopropyl 4-aminobenzoate","","- C10 H13 N O2 -","- C10 H13 N O2 -","- C40 H52 N4 O8 -","4","2","HB4410","Priyanka, Prabhakar; Jayanna, Bidarur K.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Divakara, Thayamma R.; Foro, Sabine; Butcher, Ray J.","Isopropyl 4-aminobenzoate","IUCrData","2022","7","9","x220904","","10.1107/S241431462200904X","","","0.71073","MoKα","","0.2383","0.0827","","","0.1032","0.1351","","","","","","0.975","","","","has coordinates,has Fobs","277912","2022-09-16","01:05:19",""
"1567691","19.0804","0.0017","4.6758","0.0003","10.1189","0.0008","90","","101.169","0.007","90","","885.67","0.12","295","1","295","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Bis(4-hydroxyphenyl) 1,4-phenylenebiscarbamate","4-Hydroxyphenyl <i>N</i>-{4-[(4-hydroxyphenoxycarbonyl)amino]phenyl}carbamate","","- C20 H16 N2 O6 -","- C20 H16 N2 O6 -","- C40 H32 N4 O12 -","2","0.5","TK4084","Martínez-de la Luz, Isabel; López-Velázquez, Delia; Bernès, Sylvain; Varela Caselis, Jenaro L.","Bis(4-hydroxyphenyl) 1,4-phenylenebiscarbamate","IUCrData","2022","7","9","x220919","","10.1107/S2414314622009191","","x-ray","0.56083","AgKα","","0.0855","0.0511","","","0.1544","0.1649","","","","","","1.064","","","","has coordinates","278240","2022-09-28","02:08:41",""
"1567692","8.2745","0.0005","7.9167","0.0006","23.0663","0.0017","90","","93.225","0.004","90","","1508.61","0.18","100","2","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde","","- C18 H16 N2 O2 -","- C18 H16 N2 O2 -","- C72 H64 N8 O8 -","4","1","HB4413","Archana, Sreeramapura D.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.","3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde","IUCrData","2022","7","9","x220924","","10.1107/S2414314622009245","","","0.71073","MoKα","","0.084","0.0507","","","0.1258","0.1497","","","","","","1.084","","","","has coordinates","278241","2022-09-28","02:09:04",""
"1567693","8.1891","0.0015","8.2417","0.0015","12.813","0.003","81.632","0.009","81.394","0.01","66.649","0.008","781.5","0.3","93","","93","","","","","","","","","5","P -1","-P 1","2","","10-[(4-Nitrophenyl)ethynyl]-10<i>H</i>-phenothiazine","","- C20 H12 N2 O2 S -","- C20 H12 N2 O2 S -","- C40 H24 N4 O4 S2 -","2","1","BH4070","Okuno, Tsunehisa; Doi, Ikue","10-[(4-Nitrophenyl)ethynyl]-10<i>H</i>-phenothiazine","IUCrData","2022","7","9","x220942","","10.1107/S2414314622009427","","","0.71075","MoKα","","0.0476","0.0373","","","0.0921","0.0997","","","","","","1.091","","","","has coordinates","278242","2022-09-28","02:09:25",""
"1567694","15.8594","0.0007","5.0437","0.0002","40.6908","0.0017","90","","90.507","0.002","90","","3254.7","0.2","147","2","147","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","(<i>E</i>)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one","","- C21 H18 O4 -","- C21 H18 O4 -","- C168 H144 O32 -","8","1","TK4085","Koh, Dongsoo","(<i>E</i>)-1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one","IUCrData","2022","7","9","x220932","","10.1107/S2414314622009324","","","1.54178","CuKα","","0.0389","0.037","","","0.0962","0.0978","","","","","","1.034","","","","has coordinates","278243","2022-09-28","02:09:48",""
"1567720","7.6534","0.0016","8.6079","0.0015","11.369","0.002","94.433","0.007","97.953","0.008","97.019","0.007","732.8","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","3-(3-Nitrophenyl)-1-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one","","- C18 H13 N O4 -","- C18 H13 N O4 -","- C36 H26 N2 O8 -","2","1","BT4126","Vinaya; Basavaraju, Yeriyur B.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.","3-(3-Nitrophenyl)-1-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one","IUCrData","2022","7","10","x220957","","10.1107/S2414314622009579","","","0.71073","MoKα","","0.0644","0.0459","","","0.1253","0.1367","","","","","","1.077","","","","has coordinates","279116","2022-11-08","19:41:33",""
"1567765","13.5215","0.0013","13.5537","0.0014","13.6079","0.0014","92.202","0.004","113.379","0.003","117.604","0.004","1951.3","0.4","90","2","90","2","","","","","","","","4","P -1","-P 1","2","(C21H20N3)(C24H20B1)(C2H3N1)2","3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium tetraphenylborate acetonitrile disolvate","","- C49 H46 B N5 -","- C49 H46 B N5 -","- C98 H92 B2 N10 -","2","1","HB4412","Shimazaki, Runa; Sadakiyo, Masaaki","Ethidium tetraphenylborate acetonitrile disolvate","IUCrData","2022","7","10","x220951","","10.1107/S2414314622009518","","","0.71069","MoKα","","0.0752","0.0596","","","0.1365","0.1486","","","","","","1.033","","","","has coordinates","278546","2022-10-12","02:21:49",""
"1567766","11.8289","0.0006","16.7287","0.0008","17.7234","0.0009","116.207","0.0014","91.0059","0.0015","100.454","0.0015","3075.4","0.3","100","2","100","2","","","","","","","","4","P 1","P 1","1","","(1<i>S</i>,3<i>R</i>)-<i>N</i>-{(3<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,17<i>R</i>)-12-Hydroxy-17-[(<i>R</i>)-5-hydroxypentan-2-yl]-10,13-dimethylhexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate","","- C35 H57.5 N O3.25 -","- C35 H57.495 N O3.25 -","- C140 H229.98 N4 O13 -","4","4","BT4124","Campos Fernandez, Cristian; Procupez-Schtirbu, R.; Soto-Tellini, V. H.; Salazar, J. C.; Jancik, Vojtech","(1<i>S</i>,3<i>R</i>)-<i>N</i>-{(3<i>S</i>,10<i>S</i>,12<i>S</i>,13<i>R</i>,17<i>R</i>)-12-Hydroxy-17-[(<i>R</i>)-5-hydroxypentan-2-yl]-10,13-dimethylhexadecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate","IUCrData","2022","7","10","x220947","","10.1107/S2414314622009476","","","0.71073","MoKα","","0.0917","0.062","","","0.1125","0.1214","","","","","","1.074","","","","has coordinates,has disorder","278547","2022-10-12","02:22:38",""
"1567862","11.0149","0.0012","14.0459","0.0012","13.3983","0.0013","90","","109.205","0.012","90","","1957.5","0.4","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4,5-Diferrocenyl-1,2-dithiole-3-thione","","- C23 H18 Fe2 S3 -","- C23 H18 Fe2 S3 -","- C92 H72 Fe8 S12 -","4","1","IM4016","Sánchez-García, Jessica J.; Flores-Alamo, Marcos; Nuñez-Gordillo, Amairany; Klimova, Elena I.","4,5-Diferrocenyl-1,2-dithiole-3-thione","IUCrData","2022","7","10","x221011","","10.1107/S2414314622010112","","","0.71073","MoKα","","0.0636","0.0389","","","0.0674","0.0787","","","","","","1.038","","","","has coordinates","279117","2022-11-08","19:41:43",""
"1567863","10.7859","0.0013","14.5638","0.0016","14.9956","0.0014","90","","97.144","0.003","90","","2337.3","0.4","100","","100","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","5-(4-Fluorophenyl)-1-[4-(4-methylphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole","","- C28 H22 F N3 O S -","- C28 H22 F N3 O S -","- C112 H88 F4 N12 O4 S4 -","4","1","BT4127","Archana, Sreeramapura D.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.","5-(4-Fluorophenyl)-1-[4-(4-methylphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole","IUCrData","2022","7","10","x221003","","10.1107/S2414314622010033","","","0.71073","MoKα","","0.0623","0.0427","","","0.1089","0.1237","","","","","","1.045","","","","has coordinates","278797","2022-10-26","02:27:38",""
"1567881","7.161","0.0016","26.271","0.006","7.7474","0.0017","90","","95.495","0.003","90","","1450.8","0.6","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-Hydroxy-4-methylpyridinium chloride","","- C6 H8 Cl N O -","- C6 H8 Cl N O -","- C48 H64 Cl8 N8 O8 -","8","2","HB4415","Saini, Aarti; Dhanwant, Kisturi; Thirumoorthi, Ramalingam","1-Hydroxy-4-methylpyridinium chloride","IUCrData","2022","7","10","x221023","","10.1107/S2414314622010239","","","0.71073","MoKα","","0.0543","0.0423","","","0.1207","0.1293","","","","","","1.061","","","","has coordinates","278877","2022-10-29","12:27:42",""
"1567886","10.4177","0.0004","11.7104","0.0003","21.5388","0.0007","90","","99.964","0.003","90","","2588","0.15","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Morpholin-4-ium [5-cyano-6-(4-methylphenyl)-4-(morpholin-4-yl)pyrimidin-2-yl](phenylsulfonyl)amide","","- C26 H30 N6 O4 S -","- C26 H30 N6 O4 S -","- C104 H120 N24 O16 S4 -","4","1","HB4417","Mohamed-Ezzat, Reham A.; Kariuki, Benson M.; Azzam, Rasha A.","Morpholin-4-ium [5-cyano-6-(4-methylphenyl)-4-(morpholin-4-yl)pyrimidin-2-yl](phenylsulfonyl)amide","IUCrData","2022","7","11","x221033","","10.1107/S2414314622010331","","","0.71073","MoKα","","0.0666","0.0473","","","0.117","0.1299","","","","","","1.066","","","","has coordinates","278899","2022-11-01","12:35:35",""
"1567903","10.4436","0.0005","17.3961","0.0009","17.8229","0.0009","79.729","0.003","77.923","0.003","83.103","0.003","3104.1","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","2,5,8,11-Tetramethyl-2,5,8,11-tetraazadodecane-2,11-diium bis[hydroxytris(pentafluorophenyl)borate] benzene 2.5-solvate","","- C63 H49 B2 F30 N4 O2 -","- C63 H49 B2 F30 N4 O2 -","- C126 H98 B4 F60 N8 O4 -","2","1","BT4128","Butcher, Ray J.; Purdy, Andrew P.","2,5,8,11-Tetramethyl-2,5,8,11-tetraazadodecane-2,11-diium bis[hydroxytris(pentafluorophenyl)borate] benzene 2.5-solvate","IUCrData","2022","7","11","x221049","","10.1107/S2414314622010495","","","0.71073","MoKα","","0.1262","0.0607","","","0.1124","0.1315","","","","","","1.002","","","","has coordinates","278949","2022-11-05","03:02:22",""
"1567932","13.9677","0.0011","9.7997","0.0005","18.4125","0.0014","90","","92.98","0.003","90","","2516.9","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-(4-Methoxyphenyl)-1-[4-(4-methoxyphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole","","- C29 H25 N3 O3 S -","- C29 H25 N3 O3 S -","- C116 H100 N12 O12 S4 -","4","1","VM4053","Archana, Sreeramapura D.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.","5-(4-Methoxyphenyl)-1-[4-(4-methoxyphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole","IUCrData","2022","7","11","x221047","","10.1107/S2414314622010471","","","0.71073","MoKα","","0.0777","0.0507","","","0.1305","0.1528","","","","","","1.045","","","","has coordinates,has disorder","279136","2022-11-09","03:15:48",""
"1567933","18.129","0.0006","11.0936","0.0005","17.9971","0.0007","90","","104.849","0.004","90","","3498.6","0.2","150","0.1","150","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis[(4-methylphenyl)diphenylphosphane-κ<i>P</i>](nitrato-κ^2^<i>O</i>,<i>O</i>')silver(I)","","- C38 H34 Ag N O3 P2 -","- C38 H34 Ag N O3 P2 -","- C152 H136 Ag4 N4 O12 P8 -","4","0.5","TK4086","Malan, Frederick P.; Potgieter, Kariska; Meijboom, Reinout","Bis[(4-methylphenyl)diphenylphosphane-κ<i>P</i>](nitrato-κ^2^<i>O</i>,<i>O</i>')silver(I)","IUCrData","2022","7","11","x221045","","10.1107/S2414314622010458","","x-ray","1.54184","CuKα","","0.0559","0.0475","","","0.1066","0.109","","","","","","1.062","","","","has coordinates","279137","2022-11-09","03:16:10",""