# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T02:38:24+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'IUCrData') AND volume = 3 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
"1548666","12.589","0.007","12.589","0.007","13.689","0.007","90","","90","","90","","2169","2","223","2","223","2","","","","","","","","6","I -4","I -4","82","","Tetraphenylphosphonium tetrakis(trimethylsilanolato)ferrate(III)","","- C36 H56 Fe O4 P Si4 -","- C36 H56 Fe O4 P Si4 -","- C72 H112 Fe2 O8 P2 Si8 -","2","0.25","SJ4151","Hay, Michael T.; Yennawar, Hemant P.","Tetraphenylphosphonium tetrakis(trimethylsilanolato)ferrate(III)","IUCrData","2018","3","1","x171823","","10.1107/S2414314617018235","","","0.71073","MoKα","","0.044","0.0361","","","0.075","0.078","","","","","","0.916","","","","has coordinates,has Fobs","206147","2020-10-21","18:00:00",""
"1548667","28.1477","0.0008","17.3385","0.0007","26.1837","0.001","90","","90","","90","","12778.7","0.8","296","2","296","2","","","","","","","","4","F d d 2","F 2 -2d","43","","(1<i>E</i>,4<i>E</i>)-1,5-Bis(2,6-dichlorophenyl)penta-1,4-dien-3-one","","- C17 H10 Cl4 O -","- C17 H10 Cl4 O -","- C544 H320 Cl128 O32 -","32","2","HG4033","Dravida Thendral, Era; Mohamooda Sumaya, U.; Gomathi, S.; Biruntha, K.; Usha, G.","(1<i>E</i>,4<i>E</i>)-1,5-Bis(2,6-dichlorophenyl)penta-1,4-dien-3-one","IUCrData","2018","3","1","x171822","","10.1107/S2414314617018223","","","0.71073","MoKα","","0.0637","0.04","","","0.0752","0.0854","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","205175","2020-10-21","18:00:00",""
"1548668","11.9896","0.0009","18.4215","0.0013","10.9903","0.001","90","","110.153","0.009","90","","2278.8","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-[6-(4-Methoxyphenyl)-2-methylpyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)quinoline","","- C26 H27 N5 O -","- C26 H27 N5 O -","- C104 H108 N20 O4 -","4","1","","Singh, Vikram. D.; Anthal, Sumati; Desai, N. R.; Arunakumar, D. B.; Sreenivasa, S.; Kamni; Kant, Rajni","3-[6-(4-Methoxyphenyl)-2-methylpyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)quinoline","IUCrData","2018","3","1","x180030","","10.1107/S2414314618000305","","","0.71073","MoKα","","0.137","0.0635","","","0.1272","0.1649","","","","","","1.003","","","","has coordinates,has Fobs","205176","2020-10-21","18:00:00",""
"1548669","5.6487","0.0003","16.7479","0.0011","16.9726","0.0014","90","","90","","90","","1605.67","0.19","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Ethyl (<i>Z</i>)-2-[2-(4-methylphenyl)hydrazin-1-ylidene]-3-oxo-3-(thiazol-2-ylamino)propanoate","","- C15 H16 N4 O3 S -","- C15 H16 N4 O3 S -","- C60 H64 N16 O12 S4 -","4","1","HB4198","El-Hiti, Gamal A.; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","Ethyl (<i>Z</i>)-2-[2-(4-methylphenyl)hydrazin-1-ylidene]-3-oxo-3-(thiazol-2-ylamino)propanoate","IUCrData","2018","3","1","x171852","","10.1107/S2414314617018521","","","0.71073","MoKα","","0.0697","0.0477","","","0.1135","0.1297","","","","","","1.072","","","","has coordinates,has Fobs","205177","2020-10-21","18:00:00",""
"1548670","32.387","0.003","9.8559","0.0015","5.0043","0.0008","90","","90","","90","","1597.4","0.4","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","Ethyl 1-phenyl-1,4-dihydroindeno[1,2-<i>c</i>]pyrazole-3-carboxylate","","- C19 H16 N2 O2 -","- C19 H16 N2 O2 -","- C76 H64 N8 O8 -","4","1","HB4196","El-Hiti, Gamal A.; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","Ethyl 1-phenyl-1,4-dihydroindeno[1,2-<i>c</i>]pyrazole-3-carboxylate","IUCrData","2018","3","1","x171840","","10.1107/S2414314617018405","","","0.71073","MoKα","","0.0764","0.0545","","","0.1369","0.1493","","","","","","1.046","","","","has coordinates,has disorder,has Fobs","205178","2020-10-21","18:00:00",""
"1548671","10.422","0.0007","13.4232","0.0005","23.8943","0.0014","90","","90.198","0.006","90","","3342.7","0.3","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole","","- C37 H28 Br Cl N8 S -","- C37 H28 Br Cl N8 S -","- C148 H112 Br4 Cl4 N32 S4 -","4","1","XU4033","El-Hiti, Gamal A.; Mohamed, Hanan A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)thiazole","IUCrData","2018","3","1","x180036","","10.1107/S2414314618000366","","","0.71073","MoKα","","0.1355","0.0625","","","0.147","0.1833","","","","","","1.032","","","","has coordinates,has Fobs","205179","2020-10-21","18:00:00",""
"1548672","8.5395","0.0013","8.9377","0.0013","23.444","0.004","90","","91.066","0.002","90","","1789","0.5","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","3-Hexyl-5,5-diphenylimidazolidine-2,4-dione","","- C21 H24 N2 O2 -","- C21 H24 N2 O2 -","- C84 H96 N8 O8 -","4","2","VM4032","Guerrab, Walid; Mague, Joel T.; Taoufik, Jamal; Ramli, Youssef","3-Hexyl-5,5-diphenylimidazolidine-2,4-dione","IUCrData","2018","3","1","x180057","","10.1107/S2414314618000573","","","0.71073","MoKα","","0.0549","0.0444","","","0.1075","0.1119","","","","","","1.044","","","","has coordinates,has Fobs","205180","2020-10-21","18:00:00",""
"1548673","8.492","0.0004","8.5213","0.0004","12.6353","0.0006","91.9","0.001","99.41","0.001","115.117","0.001","811.33","0.07","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","3-Butyl-5,5-diphenylimidazolidine-2,4-dione","","- C19 H20 N2 O2 -","- C19 H20 N2 O2 -","- C38 H40 N4 O4 -","2","1","ZQ4026","Guerrab, Walid; Mague, Joel T.; Akrad, Rachida; Ansar, Mhammed; Taoufik, Jamal; Ramli, Youssef","3-Butyl-5,5-diphenylimidazolidine-2,4-dione","IUCrData","2018","3","1","x180050","","10.1107/S2414314618000500","","","0.71073","MoKα","","0.0467","0.041","","","0.117","0.1202","","","","","","1.084","","","","has coordinates,has Fobs","205181","2020-10-21","18:00:00",""
"1548674","8.8897","0.0005","13.2911","0.0007","16.6864","0.0009","67.9","0.001","81.027","0.001","74.294","0.001","1755.27","0.17","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","3-Benzyl-5,5-diphenylimidazolidine-2,4-dione","","- C22 H18 N2 O2 -","- C22 H18 N2 O2 -","- C88 H72 N8 O8 -","4","2","VM4031","Guerrab, Walid; Akrad, Rachida; Ansar, Mhammed; Taoufik, Jamal; Mague, Joel T.; Ramli, Youssef","3-Benzyl-5,5-diphenylimidazolidine-2,4-dione","IUCrData","2018","3","1","x171832","","10.1107/S2414314617018326","","","0.71073","MoKα","","0.0613","0.0469","","","0.1224","0.1293","","","","","","1.032","","","","has coordinates,has Fobs","205182","2020-10-21","18:00:00",""
"1548675","4.0047","0.0002","13.2585","0.0008","7.3356","0.0004","90","","97.44","0.003","90","","386.21","0.04","100","2","100","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","I","3,5-Dibromobenzonitrile","","- C7 H3 Br2 N -","- C7 H3 Br2 N -","- C14 H6 Br4 N2 -","2","0.5","SJ4154","Noland, Wayland E.; Tritch, Kenneth J.","3,5-Dibromobenzonitrile","IUCrData","2018","3","1","x180059","","10.1107/S2414314618000597","","","0.71073","MoKα","","0.0306","0.0244","","","0.0562","0.058","","","","","","1.074","","","","has coordinates,has Fobs","205183","2020-10-21","18:00:00",""
"1548676","4.7215","0.0004","10.0181","0.0009","8.7689","0.0008","90","","93.023","0.004","90","","414.2","0.06","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","RNC","2,6-Dibromo-4-chlorophenyl isocyanide","","- C7 H2 Br2 Cl N -","- C7 H2 Br2 Cl N -","- C14 H4 Br4 Cl2 N2 -","2","0.5","SJ4150","Noland, Wayland E.; Tritch, Kenneth J.","2,6-Dibromo-4-chlorophenyl isocyanide","IUCrData","2018","3","1","x171819","","10.1107/S2414314617018193","","","0.71073","MoKα","","0.0233","0.0206","","","0.0484","0.05","","","","","","1.083","","","","has coordinates,has Fobs","205184","2020-10-21","18:00:00",""
"1548677","5.9238","0.0014","9.735","0.002","22.444","0.008","90","","90","","90","","1294.3","0.6","176","2","176","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-Chloro-4-nitropyridine <i>N</i>-oxide","","- C5 H3 Cl N2 O3 -","- C5 H3 Cl N2 O3 -","- C40 H24 Cl8 N16 O24 -","8","1","TK4042","Shafer, Sarah K.; Lynch, Will E.; Padgett, Clifford W.","2-Chloro-4-nitropyridine <i>N</i>-oxide","IUCrData","2018","3","1","x180016","","10.1107/S2414314618000160","","","0.71073","MoKα","","0.0718","0.0496","","","0.1204","0.1316","","","","","","1.064","","","","has coordinates,has Fobs","205185","2020-10-21","18:00:00",""
"1548678","8.0762","0.0004","6.2486","0.0004","14.5096","0.001","90","","92.161","0.002","90","","731.71","0.08","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate","","- C11 H19 N O7 S -","- C11 H19 N O7 S -","- C22 H38 N2 O14 S2 -","2","1","TK4043","Prabu, P.; Thiruvalluvar, A.; Ramachandra Raja, C.","1-Carboxy-2-hydroxypropan-1-aminium 4-methylbenzenesulfonate monohydrate","IUCrData","2018","3","1","x171848","","10.1107/S241431461701848X","","","0.71073","MoKα","","0.0559","0.0371","","","0.0728","0.0811","","","","","","1.023","","","","has coordinates,has Fobs","205186","2020-10-21","18:00:00",""
"1548679","12.2617","0.0007","8.0222","0.0004","12.7397","0.0007","90","","112.38","0.006","90","","1158.76","0.12","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea","","- C10 H13 Br N2 S -","- C10 H13 Br N2 S -","- C40 H52 Br4 N8 S4 -","4","1","","El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.","1-(2-Bromo-4-methylphenyl)-3,3-dimethylthiourea","IUCrData","2018","3","1","x180045","","10.1107/S2414314618000457","","","1.54184","CuKα","","0.0435","0.0377","","","0.1082","0.1153","","","","","","1.057","","","","has coordinates,has Fobs","205187","2020-10-21","18:00:00",""
"1548680","9.1617","0.0002","10.2307","0.0003","16.8581","0.0005","90","","92.812","0.003","90","","1578.22","0.07","291","2","291.15","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate","","- C19 H14 O5 -","- C19 H14 O5 -","- C76 H56 O20 -","4","1","HB4199","Cao, Yi; Mai, Wenpeng; Yuan, Jinwei","3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate","IUCrData","2018","3","1","x180015","","10.1107/S2414314618000159","","","1.54184","CuKα","","0.0563","0.0484","","","0.1288","0.1381","","","","","","1.039","","","","has coordinates,has Fobs","205188","2020-10-21","18:00:00",""
"1548681","4.6637","0.0003","9.4598","0.0006","11.9898","0.0007","111.639","0.005","101.035","0.005","93.712","0.005","477.25","0.06","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Methyl <i>N</i>-(2-bromo-4-chlorophenyl)carbamate","","- C8 H7 Br Cl N O2 -","- C8 H7 Br Cl N O2 -","- C16 H14 Br2 Cl2 N2 O4 -","2","1","SJ4153","El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.","Methyl <i>N</i>-(2-bromo-4-chlorophenyl)carbamate","IUCrData","2018","3","1","x180054","","10.1107/S2414314618000548","","","1.54184","CuKα","","0.0248","0.0239","","","0.0627","0.0633","","","","","","1.076","","","","has coordinates,has Fobs","205189","2020-10-21","18:00:00",""
"1548682","8.1891","0.0004","14.1804","0.0006","14.505","0.0006","68.075","0.004","84.22","0.004","74.627","0.004","1506.65","0.13","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","(<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one","","- C18 H13 F2 N3 O -","- C18 H13 F2 N3 O -","- C72 H52 F8 N12 O4 -","4","2","HB4197","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","(<i>E</i>)-3-(4-Fluorophenyl)-1-[1-(4-fluorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]prop-2-en-1-one","IUCrData","2018","3","1","x171841","","10.1107/S2414314617018417","","","0.71073","MoKα","","0.0863","0.0526","","","0.1202","0.1409","","","","","","1.05","","","","has coordinates,has Fobs","205190","2020-10-21","18:00:00",""
"1548683","7.6756","0.0002","13.6762","0.0003","17.6561","0.0004","90","","110.442","0.002","90","","1736.7","0.07","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-5-{4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene}thiazolidine- 2,4-dione","","- C19 H18 N2 O3 S -","- C19 H18 N2 O3 S -","- C76 H72 N8 O12 S4 -","4","1","ZQ4025","Balakumaran, K.; Mosesbabu, J.; Anireddy, Jayashree; Chakkaravarthi, G.","(<i>E</i>)-5-{4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene}thiazolidine-2,4-dione","IUCrData","2018","3","1","x171839","","10.1107/S2414314617018399","","","1.54184","CuKα","","0.0461","0.0404","","","0.1092","0.1152","","","","","","1.045","","","","has coordinates,has Fobs","205191","2020-10-21","18:00:00",""
"1548684","7.5971","0.0004","9.9501","0.0005","28.569","0.0013","90","","95.086","0.002","90","","2151.08","0.18","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole","","- C10 H8 Br N3 O2 -","- C10 H8 Br N3 O2 -","- C80 H64 Br8 N24 O16 -","8","2","HB4194","Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","3-Bromo-6-nitro-1-(prop-2-en-1-yl)-1<i>H</i>-indazole","IUCrData","2018","3","1","x171837","","10.1107/S2414314617018375","","","1.54178","CuKα","","0.0852","0.0792","","","0.2135","0.2174","","","","","","1.191","","","","has coordinates,has Fobs","205192","2020-10-21","18:00:00",""
"1548685","9.8152","0.0003","10.0783","0.0002","22.512","0.0007","90","","90","","90","","2226.9","0.11","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea","","- C10 H11 F3 N2 O -","- C10 H11 F3 N2 O -","- C80 H88 F24 N16 O8 -","8","1","HB4201","El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M.","1,1-Dimethyl-3-[4-(trifluoromethyl)phenyl]urea","IUCrData","2018","3","1","x180040","","10.1107/S2414314618000408","","","1.54184","CuKα","","0.0563","0.0435","","","0.1281","0.1393","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","205193","2020-10-21","18:00:00",""
"1548726","11.172","0.007","8.532","0.005","16.287","0.014","90","","106.54","0.03","90","","1488.2","1.8","170","2","170","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-(-2-Isopropyl-4,7-dimethyl-3-nitronaphthalen-1-yl)ethanone","","- C17 H19 N O3 -","- C17 H19 N O3 -","- C68 H76 N4 O12 -","4","1","","Ait Elhad, Mustapha; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Mazoir, Noureddine; Berraho, Moha","1-(2-Isopropyl-4,7-dimethyl-3-nitronaphthalen-1-yl)ethanone","IUCrData","2018","3","1","x180083","","10.1107/S2414314618000834","","","0.71073","MoKα","","0.0459","0.0415","","","0.1222","0.1266","","","","","","1.081","","","","has coordinates,has Fobs","205433","2020-10-21","18:00:00",""
"1548727","7.57","0.002","10.206","0.003","11.549","0.004","113.4","0.002","90.01","0.003","108.607","0.003","767.8","0.4","93","","93","","","","","","","","","5","P -1","-P 1","2","Bis(4,6-dimethyldibenzothiophene) 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane","Bis[6,10-dimethyl-8-thiatricyclo[7.4.0.0^2,7^]trideca-1(9),2,4,6,10,12-hexaene] 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile","","- C40 H24 F4 N4 S2 -","- C40 H24 F4 N4 S2 -","- C40 H24 F4 N4 S2 -","1","0.5","IS4022","Fujii, Takuya; Yamakado, Hideo","The 2:1 charge-transfer complex of 4,6-dimethyldibenzothiophene and 7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane","IUCrData","2018","3","1","x180077","","10.1107/S2414314618000779","","","0.71075","MoKα","","0.041","0.0345","","","0.0871","0.0914","","","","","","1.034","","","","has coordinates,has Fobs","205434","2020-10-21","18:00:00",""
"1548728","3.7363","0.0002","7.0071","0.0003","12.5877","0.0006","90","","94.8144","0.0016","90","","328.39","0.03","150","2","150","2","","","","","","","","4","P 1 21 1","P 2yb","4","meta-nitrobenzaldehyde m-nitrobenzaldehyde","3-Nitrobenzaldehyde","","- C7 H5 N O3 -","- C7 H5 N O3 -","- C14 H10 N2 O6 -","2","1","HB4202","Engwerda, Antonius H.J.; Brugman, Sander J.T.; Tinnemans, Paul; Vlieg, Elias","3-Nitrobenzaldehyde","IUCrData","2018","3","1","x180092","","10.1107/S2414314618000925","","","0.71073","MoKα","","0.0337","0.0299","","","0.0863","0.089","","","","","","1.051","","","","has coordinates,has Fobs","205435","2020-10-21","18:00:00",""
"1548729","18.3427","0.0014","13.5855","0.001","16.9385","0.0012","90","","110.393","0.009","90","","3956.4","0.6","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-({6-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]imidazo[2,1-<i>b</i>]thiazol-5-yl}methylidene)hydrazinecarbothioamide dimethylformamide 0.25-solvate","","- C71 H71 N33 O S8 -","- C71 H71 N33 O S8 -","- C142 H142 N66 O2 S16 -","2","0.5","HB4203","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","2-({6-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]imidazo[2,1-<i>b</i>]thiazol-5-yl}methylidene)hydrazinecarbothioamide dimethylformamide 0.25-solvate","IUCrData","2018","3","1","x180087","","10.1107/S2414314618000871","","","0.71073","MoKα","","0.124","0.0639","","","0.1459","0.181","","","","","","1.042","","","","has coordinates,has Fobs","205436","2020-10-21","18:00:00",""
"1548730","15.0387","0.0012","6.8105","0.0003","24.385","0.002","90","","106.473","0.008","90","","2395","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one","","- C27 H20 Br N5 O -","- C27 H20 Br N5 O -","- C108 H80 Br4 N20 O4 -","4","1","ZL4022","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","(<i>E</i>)-1-(4-Bromophenyl)-3-[3-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]prop-2-en-1-one","IUCrData","2018","3","1","x180069","","10.1107/S241431461800069X","","","0.71073","MoKα","","0.1264","0.0566","","","0.1492","0.1878","","","","","","1.028","","","","has coordinates,has disorder,has Fobs","205437","2020-10-21","18:00:00",""
"1548731","10.4355","0.0004","8.6955","0.0004","25.7106","0.0009","90","","95.42","0.003","90","","2322.6","0.16","273","2","273","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-2-(3-Oxo-3-phenylprop-1-enyl)thiophene-3-carbaldehyde","","- C14 H10 O2 S -","- C14 H10 O2 S -","- C112 H80 O16 S8 -","8","2","BX4009","Elumalai, K.; Raja, R.; Karunakaran, Jayachandran; Mohanakrishnan, Arasambattu K.; Murugesan, K. Sakthi","(<i>E</i>)-2-(3-Oxo-3-phenylprop-1-enyl)thiophene-3-carbaldehyde","IUCrData","2018","3","1","x180041","","10.1107/S241431461800041X","","","0.71073","MoKα","","0.0614","0.042","","","0.1052","0.116","","","","","","1.04","","","","has coordinates,has Fobs","205438","2020-10-21","18:00:00",""
"1548830","8.7208","0.0004","8.7703","0.0003","9.6278","0.0004","86.035","0.003","80.227","0.003","79.352","0.002","712.65","0.05","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","5-(2-Chlorophenyl)-3-(2<i>H</i>-chromen-3-yl)-1,2,4-oxadiazole","","- C17 H11 Cl N2 O2 -","- C17 H11 Cl N2 O2 -","- C34 H22 Cl2 N4 O4 -","2","1","SJ4155","Baral, Nilofar; Nayak, Sabita; Pal, Satyanarayan; Mohapatra, Seetaram","5-(2-Chlorophenyl)-3-(2<i>H</i>-chromen-3-yl)-1,2,4-oxadiazole","IUCrData","2018","3","1","x180129","","10.1107/S2414314618001293","","","0.71073","MoKα","","0.0684","0.0457","","","0.1222","0.1344","","","","","","1.11","","","","has coordinates,has Fobs","205882","2020-10-21","18:00:00",""
"1548831","6.36","0.0002","11.0807","0.0004","11.5351","0.0004","114.539","0.004","91.465","0.003","93.401","0.003","737.06","0.05","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane","","- C19 H24 O2 -","- C19 H24 O2 -","- C38 H48 O4 -","2","1","BH4032","Kotha, Sambasivarao; Cheekatla, Subba Rao; Gunta, Rama","7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane","IUCrData","2018","3","1","x180090","","10.1107/S2414314618000901","","","0.71073","MoKα","","0.0519","0.0439","","","0.1085","0.1144","","","","","","1.106","","","","has coordinates,has Fobs","205883","2020-10-21","18:00:00",""
"1548832","20.8533","0.0008","9.9698","0.0003","23.4151","0.0008","90","","90","","90","","4868.1","0.3","193","2","193","2","","","","","","","","5","P n a 21","P 2c -2n","33","","Dibenzo[2,3:6,7]thiepino[4,5-<i>d</i>][1,2,3]selenadiazole","","- C14 H8 N2 S Se -","- C14 H8 N2 S Se -","- C224 H128 N32 S16 Se16 -","16","4","WM4065","Schollmeyer, Dieter; Detert, Heiner","Dibenzo[2,3:6,7]thiepino[4,5-<i>d</i>][1,2,3]selenadiazole","IUCrData","2018","3","1","x180070","","10.1107/S2414314618000706","","","0.71073","MoKα","","0.1285","0.08","","","0.1576","0.189","","","","","","1.161","","","","has coordinates,has disorder,has Fobs","205884","2020-10-21","18:00:00",""
"1548840","12.8152","0.0003","6.29489","0.00013","18.9482","0.0004","90","","108.347","0.0012","90","","1450.85","0.06","296","","296","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","α-<i>D</i>,<i>L</i>-Sorbose","","- C6 H12 O6 -","- C6 H12 O6 -","- C48 H96 O48 -","8","2","IS4024","Taguchi, Hiroaki; Sogo, Kouta; Ishii, Tomohiko; Yoshihara, Akihide; Fukada, Kazuhiro","α-<small>D</small>,<small>L</small>-Sorbose","IUCrData","2018","3","1","x180114","","10.1107/S2414314618001141","","","1.54187","CuKα","","0.0541","0.0442","","","0.1128","0.1203","","","","","","1.08","","","","has coordinates,has Fobs","206011","2020-10-21","18:00:00",""
"1548841","15.1185","0.0014","11.0273","0.0009","24.141","0.002","90","","90","","90","","4024.7","0.6","296","2","296","2","","","","","","","","3","P b c n","-P 2n 2ab","60","","9-(4-Formylphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione","","- C24 H26 O4 -","- C24 H26 O4 -","- C192 H208 O32 -","8","1","IS5489","Kalaivanan, R.; Sughanya, V.; Sureshbabu, N.","9-(4-Formylphenyl)-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1<i>H</i>-xanthene-1,8(2<i>H</i>)-dione","IUCrData","2018","3","1","x180105","","10.1107/S2414314618001050","","","0.71073","MoKα","","0.1112","0.0409","","","0.0943","0.14","","","","","","1.116","","","","has coordinates,has Fobs","206012","2020-10-21","18:00:00",""
"1548842","19.2666","0.001","9.7769","0.0004","20.3265","0.0012","90","","94.423","0.005","90","","3817.5","0.3","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-2-Benzoyl-3-[1-phenyl-3-(thiophen-2-yl)-1<i>H</i>-pyrazol-4-yl]acrylonitrile","","- C23 H15 N3 O S -","- C23 H15 N3 O S -","- C184 H120 N24 O8 S8 -","8","2","IS4023","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.","(<i>E</i>)-2-Benzoyl-3-[1-phenyl-3-(thiophen-2-yl)-1<i>H</i>-pyrazol-4-yl]acrylonitrile","IUCrData","2018","3","1","x180171","","10.1107/S2414314618001712","","","0.71073","MoKα","","0.1263","0.057","","","0.1246","0.1669","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","206013","2020-10-21","18:00:00",""
"1548843","4.489","0.0019","19.77","0.008","13.308","0.006","90","","93.608","0.006","90","","1178.7","0.9","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Benzyl-6-nitro-2<i>H</i>-indazole","","- C14 H11 N3 O2 -","- C14 H11 N3 O2 -","- C56 H44 N12 O8 -","4","1","HB4206","Mohamed Abdelahi, Mohamed Mokhtar; El Bakri, Youness; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","2-Benzyl-6-nitro-2<i>H</i>-indazole","IUCrData","2018","3","1","x180151","","10.1107/S2414314618001517","","","0.71073","MoKα","","0.0826","0.0594","","","0.1426","0.1498","","","","","","0.959","","","","has coordinates,has Fobs","206014","2020-10-21","18:00:00",""
"1548889","22.2914","0.0008","14.1339","0.0003","23.1869","0.0008","90","","115.732","0.002","90","","6580.9","0.4","193","2","193","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","4,9,14-Trichloro-1,3,5,6,8,10,11,13,15-nonaazatetracyclo\ [10.3.0.0^2,6^.0^7,11^]pentadeca-2,4,7,9,12,14-hexaene","2,6,10-Trichlorotris[1,2,4]triazolo[1,5-<i>a</i>:1',5'-<i>c</i>:1'',5''-<i>e</i>][1,3,5]triazine","","- C6 Cl3 N9 -","- C6 Cl3 N9 -","- C144 Cl72 N216 -","24","3","WM4072","Limbach, Daniel; Detert, Heiner; Schollmeyer, Dieter","2,6,10-Trichlorotris[1,2,4]triazolo[1,5-<i>a</i>:1',5'-<i>c</i>:1'',5''-<i>e</i>][1,3,5]triazine","IUCrData","2018","3","2","x180212","","10.1107/S2414314618002122","","","0.71069","MoKα","","0.0419","0.0331","","","0.0794","0.0861","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","206301","2020-10-21","18:00:00",""
"1548890","9.1066","0.0004","19.6406","0.0009","11.2901","0.0005","90","","94.343","0.004","90","","2013.54","0.16","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile","","- C24 H23 N3 O2 -","- C24 H23 N3 O2 -","- C96 H92 N12 O8 -","4","1","FF4023","Tamam, Asmaa H. A.; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Jasinski, Jerry P.; Hussain, Faiq H. S.","2-Amino-4-(4-methoxyphenyl)-1-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile","IUCrData","2018","3","2","x180167","","10.1107/S2414314618001670","","","1.54184","CuKα","","0.0682","0.0505","","","0.137","0.149","","","","","","1.052","","","","has coordinates,has Fobs","206302","2020-10-21","18:00:00",""
"1548891","9.1084","0.0008","10.8314","0.0009","17.2226","0.0014","90","","94.06","0.003","90","","1694.9","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","(N<i>Z</i>)-<i>N</i>-[(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)methylidene]- <i>N</i>- oxidoanilinium","(<i>Z</i>)-1-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-<i>N</i>-phenylmethanimine <i>N</i>-oxide","","- C22 H17 N3 O -","- C22 H17 N3 O -","- C88 H68 N12 O4 -","4","1","HB4209","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Said, Awad I.; Hawaiz, Farouq E.; Elgarhy, Sahar M. I.","(<i>Z</i>)-1-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-<i>N</i>-phenylmethanimine <i>N</i>-oxide","IUCrData","2018","3","2","x180208","","10.1107/S2414314618002080","","","1.54178","CuKα","","0.0372","0.0346","","","0.0844","0.0864","","","","","","1.055","","","","has coordinates,has Fobs","206303","2020-10-21","18:00:00",""
"1548892","5.1574","0.0006","17.413","0.002","5.1107","0.0007","90","","100.357","0.004","90","","451.49","0.1","293","2","293","2","","","","","","","","2","C 1 m 1","C -2y","8","","Tetraaluminium chromium","","- Al4 Cr -","- Al4 Cr -","- Al24 Cr6 -","6","1.5","WM4068","Fan, Changzeng; Liu, Cong","Crystal structure of ω-Al~4~Cr","IUCrData","2018","3","2","x180216","","10.1107/S241431461800216X","","","0.71073","MoKα","","0.0721","0.0466","","","0.0833","0.0903","","","","","","1.051","","","","has coordinates,has Fobs","206304","2020-10-21","18:00:00",""
"1548930","25.289","0.005","10.076","0.002","19.05","0.004","90","0.03","98.89","0.03","90","0.03","4795.9","1.7","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]","6'-(3-bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'H-spiro [indeno[1,2-b]quinoxaline-11,5'-pyrrolo[1,2-c]thiazole]","","- C26 H19 Br N4 O2 S -","- C26 H19 Br N4 O2 S -","- C208 H152 Br8 N32 O16 S8 -","8","1","SJ4157","Muthuselvi, C.; Muthu, M.; Athimoolam, S.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.","6'-(3-Bromophenyl)-7'-nitro-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole]","IUCrData","2018","3","2","x180238","","10.1107/S2414314618002389","","","0.71073","MoKα","","0.0523","0.0453","","","0.1151","0.1208","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","206484","2020-10-21","18:00:00",""
"1548931","7.6981","0.0002","7.6981","0.0002","7.6231","0.0002","90","","90","","120","","391.227","0.018","293","2","293","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Decaaluminium trinickel iron","","- Al10 Fe0.83 Ni3 -","- Al10 Fe0.834 Ni3 -","- Al20 Fe1.668 Ni6 -","2","0.0833333","WM4071","Wang, Sai; Liu, Cong; Fan, Changzeng","Al~10~Ni~3~Fe~0.83~, an Fe-depleted phase in the Al‒Ni‒Fe system","IUCrData","2018","3","2","x180237","","10.1107/S2414314618002377","","","1.54178","CuKα","","0.0292","0.0288","","","0.089","0.0897","","","","","","1.085","","","","has coordinates,has Fobs","206485","2020-10-21","18:00:00",""
"1548932","10.073","0.003","10.37","0.003","10.547","0.003","105.029","0.002","115.48","0.005","90.3532","0.0015","951.7","0.5","93","","93","","","","","","","","","6","P -1","-P 1","2","","10-[1,1-Dichloro-4-(trimethylsilyl)but-1-en-3-yn-2-yl]-10<i>H</i>-phenothiazine","","- C19 H17 Cl2 N S Si -","- C19 H17 Cl2 N S Si -","- C38 H34 Cl4 N2 S2 Si2 -","2","1","FF4024","Umezono, Satoru; Okuno, Tsunehisa","10-[1,1-Dichloro-4-(trimethylsilyl)but-1-en-3-yn-2-yl]-10<i>H</i>-phenothiazine","IUCrData","2018","3","2","x180232","","10.1107/S2414314618002328","","","0.71075","MoKα","","0.0386","0.0299","","","0.0698","0.0745","","","","","","1.045","","","","has coordinates,has Fobs","206486","2020-10-21","18:00:00",""
"1548972","30.7456","0.0018","5.0266","0.0003","12.0636","0.0007","90","","98.43","0.002","90","","1844.24","0.19","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(4-Methylphenyl)methanaminium bromide hemihydrate","","- C8 H13 Br N O0.5 -","- C8 H13 Br N O0.5 -","- C64 H104 Br8 N8 O4 -","8","1","HB4211","Aarthi, R.; Thiruvalluvar, A.; Ramachandra Raja, C.","(4-Methylphenyl)methanaminium bromide hemihydrate","IUCrData","2018","3","2","x180270","","10.1107/S2414314618002705","","","0.71073","MoKα","","0.0365","0.0282","","","0.0631","0.0672","","","","","","1.058","","","","has coordinates,has Fobs","206532","2020-10-21","18:00:00",""
"1548973","4.7121","0.0009","18.752","0.004","13.856","0.003","90","","92.379","0.005","90","","1223.3","0.4","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","3-(1,2,2-triiodovinyl)benzoic acid","3-(1,2,2-Triiodoethenyl)benzoic acid","","- C9 H5 I3 O2 -","- C9 H5 I3 O2 -","- C36 H20 I12 O8 -","4","1","LH4031","Szell, Patrick M.J.; Gabidullin, Bulat; Bryce, David L.","3-(1,2,2-Triiodoethenyl)benzoic acid","IUCrData","2018","3","2","x180258","","10.1107/S2414314618002584","","","0.71073","MoKα","","0.1265","0.0404","","","0.0595","0.0778","","","","","","0.985","","","","has coordinates,has disorder,has Fobs","206533","2020-10-21","18:00:00",""
"1548985","34.0146","0.0011","4.9522","0.0002","23.4539","0.0007","90","","111.578","0.001","90","","3673.9","0.2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(Pyridin-2-yl)methyl 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate","","- C22 H16 Br N3 O3 -","- C22 H16 Br N3 O3 -","- C176 H128 Br8 N24 O24 -","8","1","SJ4158","Filali Baba, Yassir; Kandri Rodi, Youssef; Mague, Joel T.; Ouzidan, Younes; Ouazzani Chahdi, Fouad; Essassi, El Mokhtar","(Pyridin-2-yl)methyl 6-bromo-2-oxo-1-[(pyridin-2-yl)methyl]-1,2-dihydroquinoline-4-carboxylate","IUCrData","2018","3","2","x180288","","10.1107/S2414314618002882","","","1.54178","CuKα","","0.0458","0.0366","","","0.0868","0.0922","","","","","","1.034","","","","has coordinates,has Fobs","206611","2020-10-21","18:00:00",""
"1548986","8.1833","0.0002","15.4412","0.0004","15.525","0.0004","110.657","0.001","104.919","0.001","90.516","0.001","1762.9","0.08","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","Bis(2-formylphenyl) benzene-1,2-dicarboxylate","","- C22 H14 O6 -","- C22 H14 O6 -","- C88 H56 O24 -","4","2","IS4025","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hawaiz, Farouq E.; Ayoob, Mzgin M.; Hussein, Awaz J.","Bis(2-formylphenyl) benzene-1,2-dicarboxylate","IUCrData","2018","3","2","x180251","","10.1107/S2414314618002511","","","1.54178","CuKα","","0.0872","0.0537","","","0.131","0.153","","","","","","1.028","","","","has coordinates,has Fobs","206612","2020-10-21","18:00:00",""
"1548987","10.1922","0.0005","17.347","0.001","7.0216","0.0004","90","","92.382","0.005","90","","1240.37","0.12","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","7-Bromo-1,4-bis(prop-2-ynyl)pyrido[2,3-<i>b</i>]pyrazine-2,3(1<i>H</i>,4<i>H</i>)-dione","","- C13 H8 Br N3 O2 -","- C13 H8 Br N3 O2 -","- C52 H32 Br4 N12 O8 -","4","1","HB4210","Sikine, Meriem; Kandri Rodi, Youssef; Ouzidan, Younes; Jasinski, Jerry P.; Kaur, Manpreet; Essassi, El Mokhtar","7-Bromo-1,4-bis(prop-2-ynyl)pyrido[2,3-<i>b</i>]pyrazine-2,3(1<i>H</i>,4<i>H</i>)-dione","IUCrData","2018","3","2","x180266","","10.1107/S2414314618002663","","","1.54184","CuKα","","0.0441","0.0359","","","0.0935","0.1009","","","","","","1.056","","","","has coordinates,has Fobs","206613","2020-10-21","18:00:00",""
"1548988","29.001","0.01","4.8412","0.0019","20.474","0.009","90","","113.16","0.02","90","","2642.9","1.8","173","2","173","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","6-Methyl-1-(nitromethyl)-4-(propan-2-yl)naphthalene","","- C15 H17 N O2 -","- C15 H17 N O2 -","- C120 H136 N8 O16 -","8","1","","Dakir, Mohamed; Benharref, Ahmed; El Ammari, Lahcen; Saadi, Mohamed; Oukhrib, Abdelouahd; Berraho, Moha","6-Methyl-1-(nitromethyl)-4-(propan-2-yl)naphthalene","IUCrData","2018","3","2","x180274","","10.1107/S2414314618002742","","","0.71073","MoKα","","0.0539","0.0486","","","0.1278","0.1315","","","","","","1.087","","","","has coordinates,has Fobs","206614","2020-10-21","18:00:00",""
"1549006","8.9229","0.0005","18.8922","0.001","9.7147","0.0005","90","","104.879","0.001","90","","1582.73","0.15","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(4<i>Z</i>)-1-Benzyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one","","- C19 H18 N2 O2 -","- C19 H18 N2 O2 -","- C76 H72 N8 O8 -","4","1","HB4207","Samba, Mohamed; Minnih, Mohamed Said; El Bakri, Youness; Essassi, El Mokhtar; Mague, Joel T.","A monoclinic modification of (4<i>Z</i>)-1-benzyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one","IUCrData","2018","3","2","x180326","","10.1107/S2414314618003267","","","0.71073","MoKα","","0.0476","0.043","","","0.115","0.1196","","","","","","1.029","","","","has coordinates,has Fobs","206721","2020-10-21","18:00:00",""
"1549007","10.4838","0.0007","6.8965","0.0005","12.8538","0.0009","90","","90","","90","","929.35","0.11","173","2","173","2","","","","","","","","4","P n m a","-P 2ac 2n","62","2-amino-4,5-dimethylacetophenone","1-(2-Amino-4,5-dimethylphenyl)ethanone","","- C10 H13 N O -","- C10 H13 N O -","- C40 H52 N4 O4 -","4","0.5","SJ4164","Bosch, Eric; Jeffries, Laura","1-(2-Amino-4,5-dimethylphenyl)ethanone","IUCrData","2018","3","2","x180313","","10.1107/S2414314618003139","","","0.71073","MoKα","","0.0522","0.0399","","","0.1047","0.1162","","","","","","1.087","","","","has coordinates,has Fobs","206722","2020-10-21","18:00:00",""
"1549019","11.232","0.002","12.283","0.003","4.401","0.001","90","","90","","90","","607.2","0.2","173","2","173","2","","","","","","","","5","P 21 21 2","P 2 2ab","18","","2,2'-(Disulfanediyl)bis(pyridine <i>N</i>-oxide)‒hydrogen peroxide (1/1)","","- C10 H10 N2 O4 S2 -","- C10 H10 N2 O4 S2 -","- C20 H20 N4 O8 S4 -","2","0.5","HB4208","Lynch, Will; Padgett, Clifford W.","2,2′-Disulfanediylbis(pyridine N-oxide)‒hydrogen peroxide (1/1)","IUCrData","2018","3","3","","","10.1107/S2414314618003206","","","0.71075","MoKα","","0.0256","0.024","","","0.0584","0.059","","","","","","1.045","","","","has coordinates,has Fobs","206764","2020-10-21","18:00:00",""
"1549037","7.3502","0.0004","17.3508","0.001","17.9449","0.001","118.226","0.001","100.042","0.001","92.294","0.001","1965.63","0.19","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1-Benzyl-3-methyl-quinoxalin-2(1<i>H</i>)-one","","- C16 H14 N2 O -","- C16 H14 N2 O -","- C96 H84 N12 O6 -","6","3","SJ4167","Ramli, Youssef; El Bakri, Youness; El Ghayati, L'houssaine; Essassi, El Mokhtar; Mague, Joel T.","1-Benzyl-3-methylquinoxalin-2(1<i>H</i>)-one","IUCrData","2018","3","3","x180390","","10.1107/S2414314618003905","","","0.71073","MoKα","","0.0584","0.0446","","","0.1178","0.1241","","","","","","1.043","","","","has coordinates,has Fobs","206894","2020-10-21","18:00:00",""
"1549038","10.561","0.006","5.156","0.003","12.504","0.007","90","","90.606","0.009","90","","680.8","0.7","100","2","100","2","","","","","","","","5","P 1 21 1","P 2yb","4","1-[(4-Fluorophenyl)(methyl)amino]-3,4,5,6-tetrahydroxyhexan-2-one","1-Deoxy-1-(<i>N</i>-methyl-4-fluorophenylamino)-<i>D</i>-<i>arabino</i>-hexulose","","- C13 H18 F N O5 -","- C13 H18 F N O5 -","- C26 H36 F2 N2 O10 -","2","1","LH4033","Mossine, Valeri V.; Barnes, Charles L.; Mawhinney, Thomas P.","1-Deoxy-1-(<i>N</i>-methyl-4-fluorophenylamino)-<small>D</small>-<i>arabino</i>-hexulose","IUCrData","2018","3","3","x180369","","10.1107/S2414314618003693","","","0.71073","MoKα","","0.0934","0.0421","","","0.0864","0.1003","","","","","","0.949","","","","has coordinates,has Fobs","206895","2020-10-21","18:00:00",""
"1549065","16.7219","0.0003","6.90389","0.00013","23.0811","0.0004","90","","99.502","0.007","90","","2628.07","0.1","173","","173","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone","","- C14 H11 Br2 N O2 -","- C14 H11 Br2 N O2 -","- C112 H88 Br16 N8 O16 -","8","2","IS4026","Pal, Tarun Kumar; Hossain, Md Dulal; Sheikh, Md Chanmiya; Miyatake, Ryuta; Alam, Md Ashraful","2,4-Dibromo-6-[(2-hydroxy-5-methylanilino)methylidene]cyclohexa-2,4-dienone","IUCrData","2018","3","3","x180388","","10.1107/S2414314618003887","","","1.54187","CuKα","","0.0322","0.0293","","","0.073","0.0743","","","","","","1.077","","","","has coordinates,has Fobs","206945","2020-10-21","18:00:00",""
"1549066","29.5823","0.001","15.1971","0.0008","7.4303","0.0002","90","","90","","90","","3340.4","0.2","100","2","100","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide","","- C15 H21 N3 O2 S -","- C15 H21 N3 O2 S -","- C120 H168 N24 O16 S8 -","8","1","SU5423","Chaurasia, Rahul; Bharti, Akhilesh; Butcher, Ray J.; Wikaira, Jan L.; Bharty, Manoj K.","4-Cyclohexyl-1-(2-methoxybenzoyl)thiosemicarbazide with an unknown solvent","IUCrData","2018","3","3","x180383","","10.1107/S2414314618003838","","","0.71073","MoKα","","0.081","0.0512","","","0.1222","0.1412","","","","","","1.005","","","","has coordinates,has Fobs","206946","2020-10-21","18:00:00",""
"1549074","15.116","0.0014","6.8728","0.0006","12.7492","0.0011","90","","90","","90","","1324.5","0.2","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","5-Bromo-1-(4-bromophenyl)isatin","5-Bromo-1-(4-bromophenyl)-2,3-dihydro-1<i>H</i>-indole-2,3-dione","","- C14 H7 Br2 N O2 -","- C14 H7 Br2 N O2 -","- C56 H28 Br8 N4 O8 -","4","0.5","HB4216","El-Hiti, Gamal A.; Smith, Keith; Alamri, Mesfer; Morris, Ceri A.; Kille, Peter; Kariuki, Benson M.","5-Bromo-1-(4-bromophenyl)isatin","IUCrData","2018","3","3","x180426","","10.1107/S2414314618004261","","","0.71073","MoKα","","0.0775","0.0407","","","0.0789","0.0963","","","","","","1.059","","","","has coordinates,has Fobs","206983","2020-10-21","18:00:00",""
"1549075","6.2938","0.0005","10.9254","0.0009","31.229","0.004","90","","90.221","0.008","90","","2147.4","0.4","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-{2-Anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophen-3-yl}ethanone","","- C24 H22 N4 O2 S -","- C24 H22 N4 O2 S -","- C96 H88 N16 O8 S4 -","4","1","HB4214","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Khidre, Rizk E.; Mostafa, Mohamed S.; Hegazy, Amany S.; Kariuki, Benson M.","1-{2-Anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophen-3-yl}ethanone","IUCrData","2018","3","3","x180402","","10.1107/S2414314618004029","","","0.71073","MoKα","","0.1285","0.0607","","","0.1208","0.15","","","","","","1.033","","","","has coordinates,has Fobs","206984","2020-10-21","18:00:00",""
"1549076","61.5399","0.0018","11.8988","0.0004","8.2661","0.0003","90","","93.301","0.003","90","","6042.8","0.3","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5-Methyl-<i>N</i>'-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbonyl)-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbohydrazide","","- C20 H18 N8 O2 -","- C20 H18 N8 O2 -","- C240 H216 N96 O24 -","12","1.5","HB4215","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.","5-Methyl-<i>N</i>'-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbonyl)-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbohydrazide","IUCrData","2018","3","3","x180424","","10.1107/S2414314618004248","","","0.71073","MoKα","","0.0778","0.0522","","","0.1437","0.1621","","","","","","1.056","","","","has coordinates,has Fobs","206985","2020-10-21","18:00:00",""
"1549125","4.0205","0.0011","11.316","0.003","13.781","0.004","85.067","0.009","88.517","0.009","84.335","0.006","621.5","0.3","93","","93","","","","","","","","","4","P -1","-P 1","2","","5-[Phenyl(pyridin-4-yl)amino]penta-2,4-diyn-1-ol","","- C16 H12 N2 O -","- C16 H12 N2 O -","- C32 H24 N4 O2 -","2","1","XU4034","Umezono, Satoru; Okuno, Tsunehisa","5-[Phenyl(pyridin-4-yl)amino]penta-2,4-diyn-1-ol","IUCrData","2018","3","3","x180454","","10.1107/S2414314618004546","","","0.71075","MoKα","","0.0472","0.0376","","","0.097","0.1039","","","","","","1.061","","","","has coordinates,has Fobs","207096","2020-10-21","18:00:00",""
"1549126","15.6203","0.0019","8.6349","0.0011","13.9758","0.0017","90","","108.948","0.002","90","","1782.9","0.4","299","2","299","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","[1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine","","- C20 H20 N2 O2 -","- C20 H20 N2 O2 -","- C80 H80 N8 O8 -","4","1","","Yousufuddin, Muhammed; Morales, Ruth; Cassis, Waleed; Brown, Gary W.; Singh, Ravi P.; Lovely, Carl J.","[1,4-Bis(4-methoxyphenyl)but-3-yn-2-yl](cyano)methylamine","IUCrData","2018","3","3","x180389","","10.1107/S2414314618003899","","","0.71073","MoKα","","0.0756","0.0492","","","0.111","0.1238","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","207097","2020-10-21","18:00:00",""
"1549127","10.5058","0.0004","12.8929","0.0004","14.0425","0.0004","80.187","0.002","73.218","0.001","89.188","0.002","1793.17","0.1","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","2-Aminoanilinium benzene-1,2-diaminium tris(4-methylbenzene-1-sulfonate)","","- C33 H40 N4 O9 S3 -","- C33 H40 N4 O9 S3 -","- C66 H80 N8 O18 S6 -","2","1","VM4034","Amirthakumar, C.; Pandi, P.; Kumar, R. Mohan; Chakkaravarthi, G.","2-Aminoanilinium benzene-1,2-diaminium tris(4-methylbenzene-1-sulfonate)","IUCrData","2018","3","3","x180437","","10.1107/S2414314618004376","","","0.71073","MoKα","","0.0851","0.0426","","","0.0952","0.1172","","","","","","1.026","","","","has coordinates,has Fobs","207098","2020-10-21","18:00:00",""
"1549128","10.4422","0.0003","13.3065","0.0003","24.0683","0.0008","90","","90.181","0.003","90","","3344.25","0.17","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)-1,3-thiazole","","- C37 H28 Br Cl N8 S -","- C37 H28 Br Cl N8 S -","- C148 H112 Br4 Cl4 N32 S4 -","4","1","SJ4169","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Khidre, Rizk E.; Mostafa, Mohamed S.; Hegazy, Amany S.; Kariuki, Benson M.","4-(4-Bromophenyl)-2-(3-(4-chlorophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)-1,3-thiazole","IUCrData","2018","3","3","x180443","","10.1107/S2414314618004431","","","1.54184","CuKα","","0.0575","0.0472","","","0.1268","0.1376","","","","","","1.05","","","","has coordinates,has Fobs","207099","2020-10-21","18:00:00",""
"1549129","8.5806","0.0004","7.0202","0.0003","9.2257","0.0004","90","","97.551","0.001","90","","550.91","0.04","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Poly[diaquadi-μ-formato-nickel(II)]","","- C2 H6 Ni O6 -","- C2 H6 Ni O6 -","- C8 H24 Ni4 O24 -","4","1","HB4217","Weil, Matthias","Redetermination of nickel(II) formate dihydrate","IUCrData","2018","3","3","x180428","","10.1107/S2414314618004285","","","0.71073","MoKα","","0.0348","0.0211","","","0.0447","0.0487","","","","","","1.04","","","","has coordinates,has Fobs","207100","2020-10-21","18:00:00",""
"1549130","12.1967","0.0009","3.7559","0.0002","14.4539","0.001","90","","102.143","0.003","90","","647.31","0.07","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-Fluoro-5-nitroaniline","","- C6 H5 F N2 O2 -","- C6 H5 F N2 O2 -","- C24 H20 F4 N8 O8 -","4","1","HB4212","Moorthy, K.; NizamMohideen, M.; Vetrivel, S.; Vinoth, E.; Arun, A.","2-Fluoro-5-nitroaniline","IUCrData","2018","3","3","x180425","","10.1107/S241431461800425X","","","0.71073","MoKα","","0.0695","0.038","","","0.0897","0.1063","","","","","","1.087","","","","has coordinates,has Fobs","207101","2020-10-21","18:00:00",""
"1549131","10.3624","0.0002","13.5082","0.0003","24.0262","0.0006","90","","90.457","0.002","90","","3363.02","0.13","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)-1,3-thiazole","","- C37 H28 Br2 N8 S -","- C37 H28 Br2 N8 S -","- C148 H112 Br8 N32 S4 -","4","1","HB4219","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Khidre, Rizk E.; Mostafa, Mohamed S.; Hegazy, Amany S.; Kariuki, Benson M.","4-(4-Bromophenyl)-2-(3-(4-bromophenyl)-5-{3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-1-phenyl-1<i>H</i>-pyrazol-4-yl}-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)-1,3-thiazole","IUCrData","2018","3","3","x180449","","10.1107/S2414314618004492","","","1.54184","CuKα","","0.0674","0.0524","","","0.1461","0.1621","","","","","","1.045","","","","has coordinates,has Fobs","207102","2020-10-21","18:00:00",""
"1549173","10.3353","0.0009","14.0058","0.0012","5.954","0.0004","90","","97.32","0.003","90","","854.84","0.12","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-(4-Chlorophenyl)-1,2,3-selenadiazole","","- C8 H5 Cl N2 Se -","- C8 H5 Cl N2 Se -","- C32 H20 Cl4 N8 Se4 -","4","1","BV4014","Ravichandran, K.; Ranjith, S.; Sankari, S.; Beemarao, M.; Ponnuswamy, M. N.","4-(4-Chlorophenyl)-1,2,3-selenadiazole","IUCrData","2018","3","3","x180462","","10.1107/S2414314618004625","","","0.71073","MoKα","","0.0702","0.04","","","0.0693","0.0785","","","","","","1.074","","","","has coordinates,has Fobs","207160","2020-10-21","18:00:00",""
"1549174","4.6976","0.0004","19.3656","0.0018","12.3116","0.0012","90","","95.831","0.003","90","","1114.21","0.18","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H13 N O -","- C14 H13 N O -","- C56 H52 N4 O4 -","4","1","TK4048","Swetha, G.; Ida Malarselvi, R.; Ramachandra Raja, C.; Thiruvalluvar, A.; Priscilla, J.","(<i>E</i>)-4-Methyl-2-(<i>N</i>-phenylcarboximidoyl)phenol","IUCrData","2018","3","3","x180464","","10.1107/S2414314618004649","","","0.71073","MoKα","","0.1205","0.0541","","","0.1238","0.169","","","","","","1.05","","","","has coordinates,has Fobs","207161","2020-10-21","18:00:00",""
"1549176","3.8342","0.0002","5.5701","0.0003","15.0346","0.0009","93.396","0.004","92.812","0.004","92.361","0.004","319.83","0.03","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","1-Methyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one","","- C6 H6 N4 O -","- C6 H6 N4 O -","- C12 H12 N8 O2 -","2","1","HB4222","El Hafi, Mohamed; Lahmidi, Sanae; Boulhaoua, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.","1-Methyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one","IUCrData","2018","3","3","x180483","","10.1107/S2414314618004832","","","1.54178","CuKα","","0.0492","0.0417","","","0.1012","0.108","","","","","","1.091","","","","has coordinates,has Fobs","207193","2020-10-21","18:00:00",""
"1549177","8.556","0.0017","8.982","0.0018","22.13","0.004","90","","98.28","0.03","90","","1683","0.6","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","4-(1<i>H</i>-Indol-3-yl)-2,6-bis(pyrazin-2-yl)pyridine","","- C21 H14 N6 -","- C21 H14 N6 -","- C84 H56 N24 -","4","1","HB4213","Wang, Jianwei; Yuan, Caixia","4-(1<i>H</i>-Indol-3-yl)-2,6-bis(pyrazin-2-yl)pyridine","IUCrData","2018","3","3","x180492","","10.1107/S2414314618004923","","","0.71","synchrotron","","0.057","0.0529","","","0.1575","0.1614","","","","","","1.044","","","","has coordinates,has Fobs","207194","2020-10-21","18:00:00",""
"1549178","8.0249","0.0002","27.32","0.0008","10.3546","0.0003","90","","97.101","0.001","90","","2252.73","0.11","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","{Bis[2-(diisopropylphosphanyl)ethyl]amine}carbonyl(tetrahydroborato)cobalt(I)","","- C17 H41 B Co N O P2 -","- C17 H41 B Co N O P2 -","- C68 H164 B4 Co4 N4 O4 P8 -","4","1","RZ4021","Junge, Kathrin; Cingolani, Andrea; Spannenberg, Anke; Beller, Matthias","{Bis[2-(diisopropylphosphanyl)ethyl]amine}carbonyl(tetrahydroborato)cobalt(I)","IUCrData","2018","3","3","x180471","","10.1107/S2414314618004716","","","0.71073","MoKα","","0.0352","0.0301","","","0.072","0.0746","","","","","","1.08","","","","has coordinates,has Fobs","207195","2020-10-21","18:00:00",""
"1549340","13.1081","0.0013","11.1491","0.0013","7.1798","0.0011","90","","90","","90","","1049.3","0.2","293","2","293","2","","","","","","","","5","P b c m","-P 2c 2b","57","","3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole","","- C11 H6 F5 N O -","- C11 H6 F5 N O -","- C44 H24 F20 N4 O4 -","4","0.5","SJ4168","Zhao, Hui","3-Difluoromethyl-5-[4-(trifluoromethyl)phenyl]isoxazole","IUCrData","2018","3","4","x180445","","10.1107/S2414314618004455","","","0.71073","MoKα","","0.1037","0.0786","","","0.2621","0.2924","","","","","","1.073","","","","has coordinates,has Fobs","207571","2020-10-21","18:00:00",""
"1549341","10.4026","0.0003","13.6115","0.0004","16.5769","0.0006","105.502","0.002","105.796","0.002","94.038","0.002","2150.3","0.12","100","","100","","","","","","","","","3","P -1","-P 1","2","","9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate","","- C56 H50 N2 -","- C56 H50 N2 -","- C112 H100 N4 -","2","1","SJ4173","Adas, Sonya K.; Peloquin, Andrew J.; Iacono, Scott T.; Balaich, Gary J.","9-(3,5-Dimethylbenzylidene)-8-(3,5-dimethylphenyl)-1,3,5,7-tetraphenyl-2,4,7,8-tetrahydro-4,7-methanoazulene acetonitrile disolvate","IUCrData","2018","3","4","x180553","","10.1107/S2414314618005539","","","0.71073","MoKα","","0.0956","0.0529","","","0.1149","0.1403","","","","","","1.02","","","","has coordinates,has Fobs","207572","2020-10-21","18:00:00",""
"1549342","15.8299","0.0008","10.627","0.0004","9.2041","0.0003","90","","98.084","0.004","90","","1532.97","0.11","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one","","- C16 H19 N5 O -","- C16 H19 N5 O -","- C64 H76 N20 O4 -","4","1","SJ4170","Abad, Nadeem; Ramli, Youssef; Sebbar, Nada Kheira; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P.","1-[(1-Butyl-1<i>H</i>-1,2,3-triazol-5-yl)methyl]-3-methylquinoxalin-2(1<i>H</i>)-one","IUCrData","2018","3","4","x180482","","10.1107/S2414314618004820","","","1.54184","CuKα","","0.0715","0.053","","","0.1423","0.1566","","","","","","1.023","","","","has coordinates,has Fobs","207573","2020-10-21","18:00:00",""
"1549343","7.9315","0.0005","8.2047","0.0005","12.3474","0.0008","108.513","0.006","98.09","0.005","103.805","0.005","719.18","0.09","150","","150","","","","","","","","","2","P -1","-P 1","2","","1,2-Bis(3,5-dimethylphenyl)ethane","","- C18 H22 -","- C18 H22 -","- C36 H44 -","2","1","HB4226","Brieger, Lukas; Unkelbach, Christian; Strohmann, Carsten","1,2-Bis(3,5-dimethylphenyl)ethane","IUCrData","2018","3","4","x180636","","10.1107/S2414314618006363","","","0.71073","MoKα","","0.0777","0.0569","","","0.1463","0.1605","","","","","","1.048","","","","has coordinates,has Fobs","207574","2020-10-21","18:00:00",""
"1549344","7.4526","0.0013","5.8441","0.001","16.278","0.003","90","","101.808","0.002","90","","694","0.2","100","","100","","","","","","","","","3","P 1 21 1","P 2yb","4","1,3-di(4-bromophenyl)propane","1,3-Bis(4-bromophenyl)propane","","- C15 H14 Br2 -","- C15 H14 Br2 -","- C30 H28 Br4 -","2","1","BV4016","Peloquin, Andrew J.; Godman, Nicholas P.; Allison, Bruce D.; Balaich, Gary J.; Iacono, Scott T.","1,3-Bis(4-bromophenyl)propane","IUCrData","2018","3","4","x180563","","10.1107/S2414314618005631","","","0.71073","MoKα","","0.0246","0.0231","","","0.0544","0.0548","","","","","","1.376","","","","has coordinates,has Fobs","207575","2020-10-21","18:00:00",""
"1549345","7.2162","0.0015","8.0068","0.0014","11.65","0.003","80.123","0.017","84.57","0.018","88.084","0.015","660.1","0.3","293","2","293.15","","","","","","","","","5","P -1","-P 1","2","","2-(3-Chlorophenyl)-3,4-dihydrobenzo[<i>f</i>][1,4]oxazepin-5(2<i>H</i>)-one","","- C15 H12 Cl N O2 -","- C15 H12 Cl N O2 -","- C30 H24 Cl2 N2 O4 -","2","1","LH5867","Zhong, Ling; Shi, Jianyou; Zhong, Lei; Wei, Xin; Xhang, Hongjia; Cheng, Liang; Bai, Lan","2-(3-Chlorophenyl)-3,4-dihydrobenzo[<i>f</i>][1,4]oxazepin-5(2<i>H</i>)-one","IUCrData","2018","3","4","x180587","","10.1107/S2414314618005874","","","0.71073","MoKα","","0.0653","0.0461","","","0.1042","0.1183","","","","","","1.031","","","","has coordinates,has Fobs","207576","2020-10-21","18:00:00",""
"1549346","8.8546","0.0002","8.9841","0.0002","9.5523","0.0002","98.481","0.001","96.412","0.001","106.772","0.001","710","0.03","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","(3<i>R</i>,4<i>Z</i>)-1,3-Diethyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one","","- C16 H20 N2 O2 -","- C16 H20 N2 O2 -","- C32 H40 N4 O4 -","2","1","HB4224","El Foujji, Laila; Sebhaoui, Jihad; El Bakri, Youness; El Ghayati, L'houssaine; Essassi, El Mokhtar; Mague, Joel T.","(3<i>R</i>,4<i>Z</i>)-1,3-Diethyl-4-(2-oxopropylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one","IUCrData","2018","3","4","x180515","","10.1107/S2414314618005151","","","1.54178","CuKα","","0.0404","0.0369","","","0.0888","0.0914","","","","","","1.045","","","","has coordinates,has Fobs","207577","2020-10-21","18:00:00",""
"1549347","9.6483","0.0002","10.606","0.0003","13.4332","0.0004","90","","104.034","0.001","90","","1333.59","0.06","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1-Methoxy-1,1-diphenylbut-2-yne","","- C17 H16 O -","- C17 H16 O -","- C68 H64 O4 -","4","1","BH4034","Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin","1-Methoxy-1,1-diphenylbut-2-yne","IUCrData","2018","3","4","x180415","","10.1107/S2414314618004157","","","0.71073","MoKα","","0.0451","0.0396","","","0.1056","0.1119","","","","","","1.061","","","","has coordinates,has Fobs","207578","2020-10-21","18:00:00",""
"1549348","18.2763","0.0006","7.5909","0.0002","20.0571","0.0006","90","","90","","90","","2782.59","0.14","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-methoxyphenyl)acetamide","","- C13 H15 N5 O2 S -","- C13 H15 N5 O2 S -","- C104 H120 N40 O16 S8 -","8","1","IS4027","Choudhury, Manisha; Viswanathan, Vijayan; Timiri, Ajay Kumar; Sinha, Barij Nayan; Jeyaprakash, Venkatesan; Velmurugan, Devadasan","2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-methoxyphenyl)acetamide","IUCrData","2018","3","4","x180600","","10.1107/S2414314618006004","","","0.71073","MoKα","","0.086","0.0417","","","0.0919","0.1104","","","","","","1.02","","","","has coordinates,has Fobs","207579","2020-10-21","18:00:00",""
"1549349","18.171","0.0005","4.9012","0.0001","16.9492","0.0005","90","","91.923","0.001","90","","1508.64","0.07","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 2-(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)acetate","","- C18 H16 N2 O3 -","- C18 H16 N2 O3 -","- C72 H64 N8 O12 -","4","1","VM4035","Abad, Nadeem; El Bakri, Youness; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 2-(2-oxo-3-phenyl-1,2-dihydroquinoxalin-1-yl)acetate","IUCrData","2018","3","4","x180519","","10.1107/S2414314618005199","","","1.54178","CuKα","","0.0649","0.0464","","","0.1099","0.1208","","","","","","1.015","","","","has coordinates,has Fobs","207580","2020-10-21","18:00:00",""
"1549350","11.0729","0.0012","12.6284","0.0013","19.6141","0.0019","90","","90","","90","","2742.7","0.5","180","2","180","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","1,3-Bis(2,6-diisopropylphenyl)imidazolium perchlorate","","- C27 H37 Cl N2 O4 -","- C27 H37 Cl N2 O4 -","- C108 H148 Cl4 N8 O16 -","4","0.5","HB4223","Minaker, Samuel A.; Wang, Ruiyao; Aquino, Manuel A. S.","1,3-Bis(2,6-diisopropylphenyl)imidazolium perchlorate","IUCrData","2018","3","4","x180516","","10.1107/S2414314618005163","","","0.71073","MoKα","","0.0844","0.051","","","0.129","0.1497","","","","","","1.043","","","","has coordinates,has Fobs","207581","2020-10-21","18:00:00",""
"1549351","4.8082","0.0018","8.26","0.003","14.413","0.006","84.072","0.007","81.473","0.005","85.14","0.005","561.7","0.4","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate","","- C12 H14 N2 O3 -","- C12 H14 N2 O3 -","- C24 H28 N4 O6 -","2","1","ZQ4028","Abad, Nadeem; Sebhaoui, Jihad; El Bakri, Youness; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 2-(3-oxo-1,2,3,4-tetrahydroquinoxalin-2-yl)acetate","IUCrData","2018","3","4","x180596","","10.1107/S2414314618005965","","","0.71073","MoKα","","0.1185","0.0613","","","0.1842","0.2126","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","207582","2020-10-21","18:00:00",""
"1549352","12.1395","0.0006","13.8587","0.0007","17.366","0.0007","85.994","0.001","80.863","0.001","66.136","0.001","2637.9","0.2","173","2","173","2","","","","","","","","10","P -1","-P 1","2","","Bis(4-cobaltoceniumyl-1-ferrocenyl-3-methyl-1,2,3-triazolylidene)gold(I) hexafluoridophosphate‒triflate (1.2/1.8)","","- C47.8 H42 Au Co2 F12.6 Fe2 N6 O5.4 P1.2 S1.8 -","- C47.8 H42 Au Co2 F12.6 Fe2 N6 O5.4 P1.2 S1.8 -","- C95.6 H84 Au2 Co4 F25.2 Fe4 N12 O10.8 P2.4 S3.6 -","2","1","SJ4176","Vanicek, Stefan; Wurst, Klaus; Kopacka, Holger; Bildstein, Benno","Bis(4-cobaltoceniumyl-1-ferrocenyl-3-methyl-1,2,3-triazolylidene)gold(I) hexafluoridophosphate‒trifluoromethanesulfonate (1.2/1.8)","IUCrData","2018","3","4","x180623","","10.1107/S2414314618006235","","","0.71073","MoKα","","0.0361","0.0319","","","0.0777","0.0798","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","207583","2020-10-21","18:00:00",""
"1549353","18.1419","0.0016","19.9967","0.0017","20.3048","0.0017","79.631","0.002","78.398","0.002","63.844","0.002","6441.7","1","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Bis(cobaltocenium) tetrachloridocobaltate(II) dichloromethane 1.2-solvate","","- C21.2 H22.4 Cl6.4 Co3 -","- C21.2 H22.4 Cl6.4 Co3 -","- C212 H224 Cl64 Co30 -","10","5","PJ4006","Shaw, Michael J.; Xu, Nan; Caveny, Ian E.; Abucayon, Erwin G.; Ramuglia, Anthony R.; Richter-Addo, George B.","Bis(cobaltocenium) tetrachloridocobaltate(II) dichloromethane 1.2-solvate","IUCrData","2018","3","4","x180552","","10.1107/S2414314618005527","","","0.71073","MoKα","","0.0678","0.0429","","","0.0828","0.0912","","","","","","0.99","","","","has coordinates,has Fobs","214153","2020-10-21","18:00:00",""
"1549354","12.7853","0.0003","7.0167","0.0002","15.4215","0.0004","90","","95.718","0.001","90","","1376.59","0.06","200","2","200","2","","","","","","","","4","P 1 21 1","P 2yb","4","1-[(Oxiran-2-yl)methyl]-3-phenylquinoxalin-2(1<i>H</i>)-one","1-[(Oxiran-2-yl)methyl]-3-phenyl-1,2-dihydroquinoxalin-2-one","","- C17 H14 N2 O2 -","- C17 H14 N2 O2 -","- C68 H56 N8 O8 -","4","2","HB4230","Abad, Nadeem; El Bakri, Youness; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.","1-[(Oxiran-2-yl)methyl]-3-phenyl-1,2-dihydroquinoxalin-2-one","IUCrData","2018","3","4","x180610","","10.1107/S2414314618006107","","","1.54178","CuKα","","0.0894","0.0623","","","0.1312","0.147","","","","","","1.041","","","","has coordinates,has Fobs","207585","2020-10-21","18:00:00",""
"1549355","9.4301","0.0005","9.4561","0.0005","24.8572","0.0012","90","","90","","90","","2216.6","0.2","153","2","153","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3,4-Dibromo-2,2,5,5-tetraphenyl-2,5-dihydrofuran","","- C28 H20 Br2 O -","- C28 H20 Br2 O -","- C112 H80 Br8 O4 -","4","1","SJ4159","Seidel, Nadine; Seichter, Wilhelm; Weber, Edwin","3,4-Dibromo-2,2,5,5-tetraphenyl-2,5-dihydrofuran","IUCrData","2018","3","4","x180416","","10.1107/S2414314618004169","","","0.71073","MoKα","","0.0267","0.0221","","","0.0458","0.0473","","","","","","1.059","","","","has coordinates,has Fobs","207586","2020-10-21","18:00:00",""
"1549356","9.6505","0.0007","19.378","0.0013","15.1026","0.001","90","","97.849","0.001","90","","2797.8","0.3","100","0.2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(AsPh4)2ZrCl6","Bis(tetraphenylarsonium) hexachloridozirconate(IV) acetonitrile tetrasolvate","","- C56 H52 As2 Cl6 N4 Zr -","- C56 H52 As2 Cl6 N4 Zr -","- C112 H104 As4 Cl12 N8 Zr2 -","2","0.5","WM4070","Borjas, Rosendo; Mariappan Balasekaran, Samundeeswari; Poineau, Frederic","Bis(tetraphenylarsonium) hexachloridozirconate(IV) acetonitrile tetrasolvate","IUCrData","2018","3","4","x180528","","10.1107/S241431461800528X","","","0.71073","MoKα","","0.0639","0.0369","","","0.0715","0.082","","","","","","1.004","","","","has coordinates,has Fobs","207587","2020-10-21","18:00:00",""
"1549358","11.0702","0.0005","26.0585","0.0013","7.7302","0.0003","90","","90","","90","","2229.95","0.17","296","2","296","2","","","","","","","","5","P n a 21","P 2c -2n","33","","Bis(4-methylbenzylammonium) tetrabromidozincate","","- C16 H24 Br4 N2 Zn -","- C16 H24 Br4 N2 Zn -","- C64 H96 Br16 N8 Zn4 -","4","1","WM4078","Aarthi, Ramkumar; Thiruvalluvar, Aravazhi Amalan; Ramachandra Raja, Chidambaram","Bis(4-methylbenzylammonium) tetrabromidozincate","IUCrData","2018","3","5","x180648","","10.1107/S241431461800648X","","","0.71073","MoKα","","0.0807","0.074","","","0.1526","0.1557","","","","","","1.356","","","","has coordinates,has Fobs","207603","2020-10-21","18:00:00",""
"1549359","6.0999","0.0006","6.0999","0.0006","11.0509","0.0014","90","","90","","90","","411.19","0.08","100","2","100","","","","","","","","","3","I 4/m c m","-I 4 2c","140","Potassium Tetrafluorobromate","Potassium tetrafluoridobromate(III)","","- Br F4 K -","- Br F4 K -","- Br4 F16 K4 -","4","0.125","WM4077","Ivlev, Sergei I.; Kraus, Florian","Redetermination of the crystal structure of K[BrF4] from single-crystal X-ray diffraction data","IUCrData","2018","3","5","","","10.1107/S2414314618006466","","","0.71073","MoKα","","0.0171","0.0153","","","0.0314","0.0322","","","","","","1.244","","","","has coordinates,has Fobs","207604","2020-10-21","18:00:00",""
"1549381","12.8698","0.0006","8.1365","0.0003","13.0309","0.0006","90","","107.275","0.005","90","","1302.98","0.1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5'-Nitro-1,4-dihydrospiro[3,1-benzoxazine-2,3'-indolin]-2'-one","","- C15 H11 N3 O4 -","- C15 H11 N3 O4 -","- C60 H44 N12 O16 -","4","1","ZP4015","AaminaNaaz, Y.; Kamalraja, Jayabal; Perumal, Paramasivam T.; SubbiahPandi, A.","5'-Nitro-1,4-dihydrospiro[3,1-benzoxazine-2,3'-indolin]-2'-one","IUCrData","2018","3","5","x180664","","10.1107/S2414314618006648","","","0.71073","MoKα","","0.0507","0.0423","","","0.1104","0.1178","","","","","","1.037","","","","has coordinates,has Fobs","207665","2020-10-21","18:00:00",""
"1549393","8.6901","0.0005","10.1547","0.0005","12.6282","0.0007","71.352","0.004","84.442","0.004","81.817","0.004","1043.56","0.1","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","1,1-Bis(diphenylphosphoryl)hydrazine","","- C24 H22 N2 O2 P2 -","- C24 H22 N2 O2 P2 -","- C48 H44 N4 O4 P4 -","2","1","RZ4023","Höhne, Martha; Aluri, Bhaskar R.; Spannenberg, Anke; Müller, Bernd H.; Peulecke, Normen; Rosenthal, Uwe","1,1-Bis(diphenylphosphoryl)hydrazine","IUCrData","2018","3","5","x180679","","10.1107/S241431461800679X","","","0.71073","MoKα","","0.0359","0.0291","","","0.0786","0.0807","","","","","","1.053","","","","has coordinates,has Fobs","207718","2020-10-21","18:00:00",""
"1549394","28.061","0.0008","4.765","0.0001","15.3667","0.0004","90","","91.503","0.001","90","","2053.98","0.09","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 2-[(2<i>E</i>)-4-decyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene]acetate","","- C22 H32 N2 O3 -","- C22 H32 N2 O3 -","- C88 H128 N8 O12 -","4","1","SJ4177","Abad, Nadeem; El Bakri, Youness; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 2-[(2<i>E</i>)-4-decyl-3-oxo-1,2,3,4-tetrahydroquinoxalin-2-ylidene]acetate","IUCrData","2018","3","5","x180680","","10.1107/S2414314618006806","","","1.54178","CuKα","","0.0579","0.0419","","","0.0938","0.1023","","","","","","1.038","","","","has coordinates,has Fobs","207719","2020-10-21","18:00:00",""
"1549412","6.9048","0.0009","7.0555","0.0009","11.8449","0.0015","105.071","0.002","93.073","0.002","109.955","0.002","517.26","0.12","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaquabis(μ-hydrogen benzene-1,2,4-tricarboxylato)copper(II)disodium]","","- C18 H16 Cu Na2 O16 -","- C18 H16 Cu Na2 O16 -","- C18 H16 Cu Na2 O16 -","1","0.5","LH4034","Yang, Annabeth P.; LaDuca, Robert L.","Poly[diaquabis(μ-hydrogen benzene-1,2,4-tricarboxylato)copper(II)disodium]: a novel 4,5,6-connected trinodal net","IUCrData","2018","3","5","x180676","","10.1107/S2414314618006764","","","0.71073","MoKα","","0.0493","0.0395","","","0.0929","0.099","","","","","","1.073","","","","has coordinates,has Fobs","207789","2020-10-21","18:00:00",""
"1549413","8.16","0.003","14.876","0.005","12.549","0.005","90","","93.192","0.009","90","","1520.9","1","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Diisopropylammonium hydrogen phthalate","Diisopropylammonium hydrogen phthalate","","- C14 H21 N O4 -","- C14 H21 N O4 -","- C56 H84 N4 O16 -","4","1","LH5874","Seye, Dame; Diop, Libasse; Diop, Cheikh Abdoul Khadir; Geiger, David K.","Diisopropylammonium hydrogen phthalate","IUCrData","2018","3","5","x180704","","10.1107/S2414314618007046","","","0.71073","MoKa","","0.0702","0.0572","","","0.1492","0.164","","","","","","1.069","","","","has coordinates,has Fobs","207790","2020-10-21","18:00:00",""
"1549439","23.493","0.0015","11.9942","0.0008","21.8489","0.0014","90","","104.259","0.0019","90","","5966.9","0.7","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","[(Cyclohex-1-enyl)cyclohexylamido]bis(dicyclohexylamido)[methyltris(pentafluorophenyl)borato]zirconium(IV) hexane monosolvate","","- C61 H81 B F15 N3 Zr -","- C61 H81 B F15 N3 Zr -","- C244 H324 B4 F60 N12 Zr4 -","4","1","WM4076","Frerichs, Nils; Adler, Christian; Schmidtmann, Marc; Beckhaus, Rüdiger","Crystal structure of a zwitterionic azaallyl zirconiumamide complex bearing a Zr^+^-μ-CH~3~—B^{-^} moiety and one equivalent of <i>n</i>-hexane as a solvent","IUCrData","2018","3","5","x180644","","10.1107/S2414314618006442","","","0.71073","MoKα","","0.0466","0.0313","","","0.0765","0.0842","","","","","","1.037","","","","has coordinates,has Fobs","207906","2020-10-21","18:00:00",""
"1549440","9.8525","0.0004","10.6407","0.0006","19.272","0.0009","98.867","0.004","95.255","0.004","105.512","0.004","1904.76","0.17","130","2","130","2","","","","","","","","5","P -1","-P 1","2","","4,5-Diferrocenyl-1,2-dithiol-3-one","","- C23 H18 Fe2 O S2 -","- C23 H18 Fe2 O S2 -","- C92 H72 Fe8 O4 S8 -","4","2","WM4074","Sánchez García, Jessica J.; Flores-Alamo, Marcos; Klimova, Elena I.","4,5-Diferrocenyl-1,2-dithiol-3-one","IUCrData","2018","3","5","x180685","","10.1107/S2414314618006855","","","0.71073","MoKα","","0.0761","0.0464","","","0.0949","0.1099","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","207907","2020-10-21","18:00:00",""
"1549494","7.286","0.002","17.379","0.005","12.95","0.003","90","","102.769","0.013","90","","1599.2","0.7","150","","150","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tetraethylammonium (acetonitrile)trichloridopalladate(II)","","- C10 H23 Cl3 N2 Pd -","- C10 H23 Cl3 N2 Pd -","- C40 H92 Cl12 N8 Pd4 -","4","1","BT4069","Oberley, Alan J.; Kadel, Lava R.; Senaratne, Nilmini K.; Eichhorn, David M.","Tetraethylammonium (acetonitrile)trichloridopalladate(II)","IUCrData","2018","3","5","x180750","","10.1107/S2414314618007502","","","0.71073","MoKα","","0.0442","0.033","","","0.0852","0.0922","","","","","","1.063","","","","has coordinates,has Fobs","208078","2020-10-21","18:00:00",""
"1549518","6.7724","0.0013","7.1774","0.0014","26.793","0.005","90","","93.184","0.003","90","","1300.3","0.4","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine","","- C17 H19 N -","- C17 H19 N -","- C68 H76 N4 -","4","1","SJ4179","Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T.","(<i>E</i>)-1-[1-(3-Phenylcyclopenta-2,4-dien-1-ylidene)ethyl]pyrrolidine","IUCrData","2018","3","6","x180764","","10.1107/S2414314618007642","","","0.71073","MoKα","","0.0806","0.0535","","","0.1158","0.1324","","","","","","1.032","","","","has coordinates,has Fobs","208142","2020-10-21","18:00:00",""
"1549520","7.5867","0.0007","10.268","0.0007","11.4684","0.0008","95.592","0.004","102.147","0.004","109.987","0.003","806.72","0.11","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","4-(3,5-Dimethoxyphenyl)-6-(2-methoxyphenyl)pyrimidin-2-amine","","- C19 H19 N3 O3 -","- C19 H19 N3 O3 -","- C38 H38 N6 O6 -","2","1","SJ4180","Koh, Dongsoo; Lee, Ji Hye","4-(3,5-Dimethoxyphenyl)-6-(2-methoxyphenyl)pyrimidin-2-amine","IUCrData","2018","3","6","x180796","","10.1107/S2414314618007964","","","0.71073","MoKα","","0.0839","0.0457","","","0.0962","0.1118","","","","","","1.019","","","","has coordinates,has Fobs","208144","2020-10-21","18:00:00",""
"1549521","16.7564","0.0013","7.9403","0.0006","17.9303","0.0013","90","","103.777","0.003","90","","2317","0.3","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(4-methoxybenzylammonium) tetrabromidocadmate(II)","","- C16 H24 Br4 Cd N2 O2 -","- C16 H24 Br4 Cd N2 O2 -","- C64 H96 Br16 Cd4 N8 O8 -","4","1","SJ4181","Umarani, Parthasarathy; Thiruvalluvar, Aravazhi Amalan; Ramachandra Raja, Chidambaram","Bis(4-methoxybenzylammonium) tetrabromidocadmate(II)","IUCrData","2018","3","6","","","10.1107/S2414314618007952","","","0.71073","MoKα","","0.0867","0.0524","","","0.1082","0.1234","","","","","","1.059","","","","has coordinates,has Fobs","208145","2020-10-21","18:00:00",""
"1549528","6.8573","0.0012","7.4073","0.0014","15.55","0.003","87.843","0.006","78.892","0.005","72.347","0.005","738.4","0.2","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","(3<i>E</i>)-3-[(2<i>E</i>)-3-(4-Methoxyphenyl)prop-2-enylidene]-2,3-dihydro-4<i>H</i>-chromen-4-one","","- C19 H16 O3 -","- C19 H16 O3 -","- C38 H32 O6 -","2","1","HB4235","Biruntha, K.; Reuben Jonathan, D.; Mohamooda Sumaya, U.; Dravida Thendral, E. R. A.; Usha, G.","(3<i>E</i>)-3-[(2<i>E</i>)-3-(4-Methoxyphenyl)prop-2-enylidene]-2,3-dihydro-4<i>H</i>-chromen-4-one","IUCrData","2018","3","6","x180829","","10.1107/S2414314618008295","","","0.71073","MoKα","","0.1265","0.0798","","","0.1987","0.2513","","","","","","1.122","","","","has coordinates,has Fobs","208222","2020-10-21","18:00:00",""
"1549529","11.0118","0.001","11.7295","0.0011","11.7453","0.0011","66.009","0.004","67.12","0.004","66.057","0.004","1220.4","0.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Tris[(pyridin-1-ium-2-yl)methyl]amine trichloride‒methanol‒water (1/1.829/0.342)","","- C19.83 H29 Cl3 N4 O2.17 -","- C19.829 H29 Cl3 N4 O2.171 -","- C39.658 H58 Cl6 N8 O4.342 -","2","1","LH4035","Van Erdewyk, Martha L.; Oshin, Kayode D.","Crystal structure of tris[(pyridin-1-ium-2-yl)methyl]amine trichloride‒methanol‒water (1/1.829/0.342)","IUCrData","2018","3","6","x180826","","10.1107/S241431461800826X","","","1.54178","CuKα","","0.07","0.0643","","","0.1783","0.1857","","","","","","1.093","","","","has coordinates,has disorder,has Fobs","208223","2020-10-21","18:00:00",""
"1549562","5.8131","0.0003","7.6682","0.0004","26.7168","0.0015","90.221","0.002","91.168","0.002","91.44","0.003","1190.29","0.11","173","2","173","","","","","","","","","6","P -1","-P 1","2","betaine sodium iodide trhydrate","<i>catena</i>-Poly[[[bis[2-(trimethylazaniumyl)acetato-κ<i>O</i>]sodium]-di-μ-aqua-[diaquasodium]-di-μ-aqua] diiodide]","","- C5 H17 I N Na O5 -","- C5 H17 I N Na O5 -","- C20 H68 I4 N4 Na4 O20 -","4","2","BV4018","Nazarenko, Alexander Y.","Betaine (trimethylammonioacetate) binary compound with sodium iodide","IUCrData","2018","3","6","x180864","","10.1107/S2414314618008647","","","0.71073","MoKα","","0.0425","0.0288","","","0.047","0.0499","","","","","","1.148","","","","has coordinates,has Fobs","282761","2023-04-20","06:46:01",""
"1549563","37.0489","0.0016","13.3154","0.0007","6.917","0.0004","90","","93.771","0.004","90","","3404.9","0.3","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one","","- C19 H16 N4 O3 -","- C19 H16 N4 O3 -","- C152 H128 N32 O24 -","8","2","HB4237","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.","(<i>E</i>)-1-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-3-(4-nitrophenyl)prop-2-en-1-one","IUCrData","2018","3","6","x180841","","10.1107/S2414314618008416","","","0.71073","MoKα","","0.1747","0.0756","","","0.2124","0.2667","","","","","","1.029","","","","has coordinates,has Fobs","208416","2020-10-21","18:00:00",""
"1549576","7.4539","0.0005","7.8553","0.0005","17.2286","0.001","90","","90","","90","","1008.78","0.11","150","","150","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Hexacyclo[6.5.1.0^1,5^.0^5,12^.0^7,11^.0^9,13^]tetradecane-4,6,14-trione","","- C14 H12 O3 -","- C14 H12 O3 -","- C56 H48 O12 -","4","1","BT4070","Kotha, Sambasivarao; Cheekatla, Subba Rao; Gunta, Rama","Hexacyclo[6.5.1.0^1,5^.0^5,12^.0^7,11^.0^9,13^]tetradecane-4,6,14-trione","IUCrData","2018","3","6","x180852","","10.1107/S2414314618008520","","","0.71073","MoKα","","0.052","0.0419","","","0.0907","0.0969","","","","","","1.066","","","","has coordinates","208534","2020-10-21","18:00:00",""
"1549584","9.2366","0.0011","10.2045","0.0012","16.1922","0.0018","90","","92.144","0.002","90","","1525.1","0.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 5-(4-methylphenyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,6^]dodeca-1(8),3,6,9,11-pentaene-3-carboxylate","","- C18 H16 N4 O2 -","- C18 H16 N4 O2 -","- C72 H64 N16 O8 -","4","1","HB4241","Moussaif, Ahmed; Ramli, Youssef; El Ghayati, Lhoussaine; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 5-(4-methylphenyl)-2,4,5,7-tetraazatricyclo[6.4.0.0^2,6^]dodeca-1(8),3,6,9,11-pentaene-3-carboxylate","IUCrData","2018","3","6","x180892","","10.1107/S2414314618008921","","","0.71073","MoKα","","0.0539","0.0439","","","0.1204","0.1255","","","","","","1.103","","","","has coordinates,has Fobs","208583","2020-10-21","18:00:00",""
"1549585","7.7306","0.0005","16.8048","0.0011","9.3113","0.0006","90","","102.001","0.002","90","","1183.2","0.13","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate","","- C11 H14 N2 O5 -","- C11 H14 N2 O5 -","- C44 H56 N8 O20 -","4","1","RZ4025","Missioui, Mohcine; El Fal, Mohammed; Taoufik, Jamal; Essassi, El Mokhtar; Mague, Joel T.; Ramli, Youssef","2-(3-Methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetic acid dihydrate","IUCrData","2018","3","6","x180882","","10.1107/S2414314618008829","","","1.54178","CuKα","","0.0334","0.0308","","","0.0802","0.0823","","","","","","1.023","","","","has coordinates,has Fobs","208584","2020-10-21","18:00:00",""
"1549586","13.1301","0.0003","11.9592","0.0002","10.3738","0.0003","90","","112.041","0.003","90","","1509.9","0.07","100","","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4-Chloronaphthalen-1-yl tosylate","4-Chloronaphthalen-1-yl 4-methylbenzenesulfonate","","- C17 H13 Cl O3 S -","- C17 H13 Cl O3 S -","- C68 H52 Cl4 O12 S4 -","4","1","SJ4183","Piontek, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz","4-Chloronaphthalen-1-yl 4-methylbenzenesulfonate","IUCrData","2018","3","6","x180889","","10.1107/S2414314618008891","","","0.71073","MoKα","","0.0326","0.0262","","","0.0703","0.0716","","","","","","1.059","","","","has coordinates,has Fobs","208585","2020-10-21","18:00:00",""
"1549587","12.227","0.0003","5.7229","0.0001","15.9353","0.0005","90","","109.869","0.003","90","","1048.68","0.05","100","","100","0.1","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Naphthalene-2,6-diyl bis(4-methylbenzenesulfonate)","","- C24 H20 O6 S2 -","- C24 H20 O6 S2 -","- C48 H40 O12 S4 -","2","0.5","HB4242","Piontek, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz","Naphthalene-2,6-diyl bis(4-methylbenzenesulfonate)","IUCrData","2018","3","6","x180890","","10.1107/S2414314618008908","","","0.71073","MoKα","","0.0333","0.0284","","","0.0805","0.0823","","","","","","1.084","","","","has coordinates,has Fobs","208586","2020-10-21","18:00:00",""
"1549604","9.10074","0.00014","17.7897","0.0003","24.9408","0.0003","90","","97.7826","0.0014","90","","4000.71","0.1","100","","100.15","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Dicarbonyl{[(<i>E</i>,<i>E</i>)-(2,3,4,5-η)-6-methoxy-6-oxo-2,4-hexadienyl]triphenylphosphonium}(triphenylphosphane-κ<i>P</i>)iron(1+) hexafluoridophosphate","","- C45 H39 F6 Fe O4 P3 -","- C45 H39 F6 Fe O4 P3 -","- C180 H156 F24 Fe4 O16 P12 -","4","1","HB4240","Ma, Yuzhi; Lindeman, Sergey; Donaldson, William A.","Dicarbonyl{[(<i>E</i>,<i>E</i>)-(2,3,4,5-η)-6-methoxy-6-oxo-2,4-hexadienyl]triphenylphosphonium}(triphenylphosphane-κ<i>P</i>)iron(1+) hexafluoridophosphate","IUCrData","2018","3","6","x180902","","10.1107/S2414314618009021","","","0.71073","MoKα","","0.0453","0.0335","","","0.0913","0.0945","","","","","","1.099","","","","has coordinates,has disorder,has Fobs","208653","2020-10-21","18:00:00",""
"1549605","11.737","0.0013","8.8719","0.0008","14.3722","0.0016","90","","106.616","0.003","90","","1434.1","0.3","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Diisopropylammonium benzenesulfonate","Diisopropylammonium bis(propan-2-yl)azanium","","- C12 H21 N O3 S -","- C12 H21 N O3 S -","- C48 H84 N4 O12 S4 -","4","1","HB4233","Seye, Dame; Diop, Cheikh Abdoul Khadir; Diop, Libasse; Geiger, David K.","Diisopropylammonium benzenesulfonate","IUCrData","2018","3","6","x180876","","10.1107/S2414314618008763","","","0.71073","MoKa","","0.0689","0.0501","","","0.1359","0.1518","","","","","","1.052","","","","has coordinates,has disorder,has Fobs","208654","2020-10-21","18:00:00",""
"1549606","15.634","0.003","17.716","0.004","21.661","0.004","90","","90","","90","","5999","2","150","2","150","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Tetracarbonyl[<i>N</i>-(diphenylphosphanyl-κ<i>P</i>)-<i>N</i>,<i>N</i>'-diisopropyl-<i>P</i>-phenylphosphorus diamide-κ<i>P</i>]molybdenum(0)","","- C28 H30 Mo N2 O4 P2 -","- C28 H30 Mo N2 O4 P2 -","- C224 H240 Mo8 N16 O32 P16 -","8","1","RZ4024","Höhne, Martha; Gongoll, Marc; Spannenberg, Anke; Müller, Bernd H.; Peulecke, Normen; Rosenthal, Uwe","Tetracarbonyl[<i>N</i>-(diphenylphosphanyl-κ<i>P</i>)-<i>N</i>,<i>N</i>'-diisopropyl-<i>P</i>-phenylphosphorus diamide-κ<i>P</i>]molybdenum(0) with an unknown solvent","IUCrData","2018","3","6","x180846","","10.1107/S2414314618008465","","","0.71073","MoKα","","0.0304","0.0216","","","0.0488","0.0503","","","","","","0.917","","","","has coordinates,has Fobs","208655","2020-10-21","18:00:00",""
"1549607","15.0553","0.001","15.7338","0.0012","6.9701","0.0005","90","","99.54","0.004","90","","1628.2","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine","","- C19 H13 F3 N4 -","- C19 H13 F3 N4 -","- C76 H52 F12 N16 -","4","1","HB4239","El Hafi, Mohamed; Boulhaoua, Mohammed; Lahmidi, Sanae; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.","1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine","IUCrData","2018","3","6","x180875","","10.1107/S2414314618008751","","","1.54178","CuKα","","0.0813","0.0596","","","0.1332","0.1471","","","","","","1.025","","","","has coordinates,has Fobs","208656","2020-10-21","18:00:00",""
"1549608","8.834","0.0003","18.6849","0.0006","7.6927","0.0003","90","","91.478","0.001","90","","1269.35","0.08","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate","Ethyl 3-methyl-1-oxo-4<i>H</i>-1λ^4^,4-benzothiazine-2-carboxylate monohydrate","","- C12 H15 N O4 S -","- C12 H15 N O4 S -","- C48 H60 N4 O16 S4 -","4","1","SJ4184","Baryala, Yamna; El Bakri, Youness; Anouar, El Hassane; Zerzouf, Abdelfettahb; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 3-methyl-1-oxo-4<i>H</i>-1,4-benzothiazine-2-carboxylate monohydrate","IUCrData","2018","3","6","x180887","","10.1107/S2414314618008878","","","1.54178","CuKα","","0.0333","0.0314","","","0.0764","0.0778","","","","","","1.085","","","","has coordinates,has Fobs","208657","2020-10-21","18:00:00",""
"1549628","14.2754","0.0009","6.5831","0.0004","21.5365","0.0013","90","","90","","90","","2023.9","0.2","173","2","173.15","","","","","","","","","7","P n m a","-P 2ac 2n","62","Sodium rubidium disaccharinate dihydrate","Sodium rubidium bis(3-oxo-3<i>H</i>-1,2-benzothiazol-2-ide 1,1-dioxide) tetrahydrate","","- C14 H16 N2 Na O10 Rb S2 -","- C14 H16 N2 Na O10 Rb S2 -","- C56 H64 N8 Na4 O40 Rb4 S8 -","4","0.5","BH4037","Nazarenko, Alexander Y.","Sodium rubidium disaccharinate tetrahydrate","IUCrData","2018","3","6","x180867","","10.1107/S2414314618008672","","","0.71073","MoKα","","0.0389","0.0274","","","0.0628","0.0673","","","","","","1.052","","","","has coordinates,has Fobs","208719","2020-10-21","18:00:00",""
"1549664","14.898","0.002","14.878","0.002","8.4007","0.0013","90","","96.78","0.002","90","","1849","0.5","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,4-Diphenyl-1-propyl-2-propylsulfanyl-4,5-dihydro-1<i>H</i>-imidazol-5-one","","- C21 H24 N2 O S -","- C21 H24 N2 O S -","- C84 H96 N8 O4 S4 -","4","1","SJ4186","Akrad, Rachida; Guerrab, Walid; Lazrak, Fatima; Ansar, Mhammed; Taoufik, Jamal; Mague, Joel T.; Ramli, Youssef","4,4-Diphenyl-1-propyl-2-propylsulfanyl-4,5-dihydro-1<i>H</i>-imidazol-5-one","IUCrData","2018","3","7","x180934","","10.1107/S2414314618009343","","","0.71073","MoKα","","0.0502","0.041","","","0.1098","0.1139","","","","","","1.071","","","","has coordinates,has Fobs","208906","2020-10-21","18:00:00",""
"1549665","5.9642","0.0006","17.7004","0.0017","11.3963","0.0011","90","","100.695","0.001","90","","1182.2","0.2","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2-Methyl-4-(pyridin-2-yl)-3<i>H</i>-1,5-benzodiazepine","","- C15 H13 N3 -","- C15 H13 N3 -","- C60 H52 N12 -","4","1","VM4036","El Ghayati, Lhoussaine; Ramli, Youssef; Moussaif, Ahmed; Koubachi, Jamal; Taha, Mohamed Labd; Essassi, El Mokhtar; Mague, Joel T.","2-Methyl-4-(pyridin-2-yl)-3<i>H</i>-1,5-benzodiazepine","IUCrData","2018","3","7","x180953","","10.1107/S2414314618009537","","","0.71073","MoKα","","0.0616","0.0425","","","0.1027","0.1084","","","","","","0.973","","","","has coordinates,has Fobs","208907","2020-10-21","18:00:00",""
"1549666","5.7029","0.0002","4.0346","0.0001","28.9081","0.001","90","","90.751","0.003","90","","665.09","0.04","298","2","298","2","","","","","","","","3","P 1 c 1","P -2yc","7","","2-Oxo-2<i>H</i>-chromen-7-yl 4-methylbenzoate","","- C17 H12 O4 -","- C17 H12 O4 -","- C34 H24 O8 -","2","1","BH4038","Djandé, Abdoulaye; Abou, Akoun; Kini, Félix; Kambo, Konan René; Giorgi, Michel","2-Oxo-2<i>H</i>-chromen-7-yl 4-methylbenzoate","IUCrData","2018","3","7","x180927","","10.1107/S2414314618009276","","","1.54184","CuKα","","0.0312","0.0297","","","0.0783","0.0794","","","","","","1.122","","","","has coordinates,has Fobs","208908","2020-10-21","18:00:00",""
"1549667","9.8377","0.0011","7.07","0.0008","24.268","0.003","90","","100.12","0.001","90","","1661.6","0.3","173","2","173.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Poly[(μ~5~-<i>cis</i>-cyclohex-4-ene-1,2-dicarboxylato)(μ~3~-<i>cis</i>-cyclohex-4-ene-1,2-dicarboxylato)dicadmium(II)]","","- C16 H16 Cd2 O8 -","- C16 H16 Cd2 O8 -","- C64 H64 Cd8 O32 -","4","1","LH4036","LaDuca, Andrew R.; LaDuca, Robert L.","Poly[(μ5-cis-cyclohex-4-ene-1,2-dicarboxylato)(μ3-cis-cyclohex-4-ene-1,2-dicarboxylato)dicadmium(II)]","IUCrData","2018","3","7","","","10.1107/S2414314618009240","","","0.71073","MoKα","","0.0469","0.0367","","","0.0849","0.0914","","","","","","1.074","","","","has coordinates,has Fobs","208909","2020-10-21","18:00:00",""
"1549674","11.5219","0.0006","14.2321","0.0007","14.7033","0.0007","72.201","0.002","73.469","0.002","73.647","0.002","2150.18","0.19","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","2-Methyl-3'-(4-methylphenyl)-4'-(2-nitrophenyl)-4'<i>H</i>-spiro[chroman-3,5'-isoxazol]-4-one","","- C25 H20 N2 O5 -","- C25 H20 N2 O5 -","- C100 H80 N8 O20 -","4","2","HB4244","Mahfoud, Asmae; Al Houari, Ghali; El Yazidi, Mohamed; Saadi, Mohamed; El Ammari, Lahcen","2-Methyl-3'-(4-methylphenyl)-4'-(2-nitrophenyl)-4'<i>H</i>-spiro[chroman-3,5'-isoxazol]-4-one","IUCrData","2018","3","7","x180962","","10.1107/S2414314618009628","","","0.71073","MoKα","","0.067","0.0439","","","0.1057","0.1215","","","","","","1.016","","","","has coordinates,has Fobs","208969","2020-10-21","18:00:00",""
"1549675","23.5234","0.001","10.5928","0.0004","23.4895","0.0013","90","","90","","90","","5853.1","0.5","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","2-(5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole","","- C17 H13 N5 O -","- C17 H13 N5 O -","- C272 H208 N80 O16 -","16","4","HB4243","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.","2-(5-Methyl-1-phenyl-1<i>H</i>-1,2,3-triazol-4-yl)-5-phenyl-1,3,4-oxadiazole","IUCrData","2018","3","7","x180966","","10.1107/S2414314618009665","","","0.71073","MoKα","","0.0946","0.052","","","0.1193","0.145","","","","","","1.058","","","","has coordinates,has Fobs","208970","2020-10-21","18:00:00",""
"1549702","7.3167","0.0002","15.5894","0.0004","15.5627","0.0003","90","","101.82","0.002","90","","1737.49","0.07","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","5,5-Diphenyl-2-thioxoimidazolidin-4-one dimethyl sulfoxide monosolvate","5,5-Diphenyl-2-sulfanylideneimidazolidin-4-one dimethyl sulfoxide monosolvate","","- C17 H18 N2 O2 S2 -","- C17 H18 N2 O2 S2 -","- C68 H72 N8 O8 S8 -","4","1","HB4245","Aziz, Hamid; Saeed, Aamer; Simpson, Jim","5,5-Diphenyl-2-thioxoimidazolidin-4-one dimethyl sulfoxide monosolvate","IUCrData","2018","3","7","x181010","","10.1107/S2414314618010106","","","1.54184","CuKα","","0.0435","0.0359","","","0.0872","0.0932","","","","","","1.065","","","","has coordinates,has Fobs","209099","2020-10-21","18:00:00",""
"1549703","11.4283","0.0018","9.2294","0.0015","12.3632","0.0019","90","","96.89","0.002","90","","1294.6","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one","","- C15 H18 N2 O -","- C15 H18 N2 O -","- C60 H72 N8 O4 -","4","1","HB4246","Al Garadi, Wedad; Ramli, Youssef; El Ghayati, Lhoussaine; Moussaif, Ahmed; Essassi, El Mokhtar; Mague, Joel T.","4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one","IUCrData","2018","3","7","x181011","","10.1107/S2414314618010118","","","0.71073","MoKα","","0.0886","0.0539","","","0.1417","0.1522","","","","","","0.931","","","","has coordinates,has disorder,has Fobs","209100","2020-10-21","18:00:00",""
"1549714","9.265","0.0002","10.3523","0.0002","36.0698","0.0008","90","","90","","90","","3459.6","0.13","296","2","296","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","3',4'-Diphenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one","","- C22 H15 N O2 S -","- C22 H15 N O2 S -","- C176 H120 N8 O16 S8 -","8","1","SJ4187","Bakhouch, Mohamed; El Yazidi, Mohamed; Al Houari, Ghali; Saadi, Mohamed; El Ammari, Lahcen","3',4'-Diphenyl-3<i>H</i>,4'<i>H</i>-spiro[benzo[<i>b</i>]thiophene-2,5'-isoxazol]-3-one","IUCrData","2018","3","7","x181019","","10.1107/S2414314618010192","","","0.71073","MoKα","","0.0799","0.0463","","","0.0907","0.1046","","","","","","1.061","","","","has coordinates,has Fobs","209168","2020-10-21","18:00:00",""
"1549720","12.2836","0.0004","14.5343","0.0005","7.8596","0.0003","90","","90","","90","","1403.2","0.09","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","2-(4-Hydroxyphenyl)-4,6-dimethyl-2,3-dihydropyrimidin-1-ium acetate","","- C14 H18 N2 O3 -","- C14 H18 N2 O3 -","- C56 H72 N8 O12 -","4","1","VM4037","Rasheeda, Kedila; Samshuddin, Seranthimata; Swathi, Phadke N.; Alva, Vijaya D. P.; Mague, Joel T.; Ramli, Youssef","2-(4-Hydroxyphenyl)-4,6-dimethyl-2,3-dihydropyrimidin-1-ium acetate","IUCrData","2018","3","7","x181046","","10.1107/S2414314618010465","","","1.54178","CuKα","","0.0361","0.0346","","","0.0905","0.0929","","","","","","1.08","","","","has coordinates,has Fobs","209238","2020-10-21","18:00:00",""
"1549721","4.6852","0.0001","17.5786","0.0005","18.8573","0.0005","90","","90","","90","","1553.07","0.07","150","2","150","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Ethyl 2-[2-(4-oxo-4<i>H</i>-chromen-2-yl)phenoxy]acetate","","- C19 H16 O5 -","- C19 H16 O5 -","- C76 H64 O20 -","4","1","SU4166","Goyal, Navneet; Do, Camilla; Donahue, James P.; Mague, Joel T.; Foroozesh, Maryam","Ethyl 2-[2-(4-oxo-4<i>H</i>-chromen-2-yl)phenoxy]acetate","IUCrData","2018","3","7","x180993","","10.1107/S2414314618009938","","","1.54178","CuKα","","0.0392","0.0352","","","0.0848","0.0888","","","","","","1.084","","","","has coordinates,has Fobs","209239","2020-10-21","18:00:00",""
"1549779","8.3287","0.0007","13.8956","0.0009","20.3124","0.0015","90","","90.635","0.008","90","","2350.7","0.3","293","2","293","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","Ethyl 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate","","- C25 H24 N4 O3 S -","- C25 H24 N4 O3 S -","- C100 H96 N16 O12 S4 -","4","1","HB4250","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.","Ethyl 2-anilino-4-methyl-5-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carbonyl]thiophene-3-carboxylate","IUCrData","2018","3","8","x181106","","10.1107/S2414314618011069","","","0.71073","MoKα","","0.1577","0.0629","","","0.1362","0.1822","","","","","","1.012","","","","has coordinates,has Fobs","209560","2020-10-21","18:00:00",""
"1549780","4.9045","0.0003","11.7945","0.0005","5.8231","0.0002","90","","90","","90","","336.84","0.03","295","1","295","1","","","","","","","","4","P b c m","-P 2c 2b","57","Ammonium metavanadate","Hydroxy(dioxido)vanadium ammoniate","","- H4 N O3 V -","- H4 N O3 V -","- H16 N4 O12 V4 -","4","0.5","WM4083","Pérez-Benítez, Aarón; Bernès, Sylvain","Redetermination of ammonium metavanadate","IUCrData","2018","3","8","","","10.1107/S2414314618010805","","","0.56083","AgKα","","0.019","0.0144","","","0.0403","0.042","","","","","","1.13","","","","has coordinates,has Fobs","209561","2020-10-21","18:00:00",""
"1549781","19.7403","0.001","9.3294","0.0003","15.0595","0.0007","90","","90","","90","","2773.4","0.2","296","2","296","2","","","","","","","","3","P b c n","-P 2n 2ab","60","","8-Methyl-16-oxapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9(14),10,12,18-heptaen-15-one","","- C19 H14 O2 -","- C19 H14 O2 -","- C152 H112 O16 -","8","1","LH4037","Devassia, Tomson; Mathew, Eason M.; Sithambaresan, M.; Unnikrishnan, P. A.; Kurup, M. R. Prathapachandra","10-Methyl-9,11-annulated dibenzobarrelene","IUCrData","2018","3","8","x181102","","10.1107/S2414314618011021","","","0.71073","MoKα","","0.0656","0.0457","","","0.1168","0.1318","","","","","","1.043","","","","has coordinates,has Fobs","209562","2020-10-21","18:00:00",""
"1549793","11.6462","0.0008","6.3754","0.0004","14.7003","0.0009","90","","92.711","0.007","90","","1090.26","0.12","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Sodium 1-(4-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate","","- C10 H7 Cl N3 Na O2 -","- C10 H7 Cl N3 Na O2 -","- C40 H28 Cl4 N12 Na4 O8 -","4","1","HB4252","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.","Sodium 1-(4-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate","IUCrData","2018","3","8","x181127","","10.1107/S2414314618011276","","","0.71073","MoKα","","0.0708","0.0445","","","0.0991","0.1152","","","","","","1.049","","","","has coordinates,has Fobs","209717","2020-10-21","18:00:00",""
"1549794","9.6306","0.0007","10.813","0.0008","17.0381","0.0014","91.826","0.005","95.619","0.004","90.734","0.004","1764.6","0.2","100","2","100","2","","","","","","","","7","P -1","-P 1","2","Bis(triphenylphosphine)iminium tetrafluoridoborate chloroform monosolvate","Bis(triphenyl-λ^5^-phosphanylidene)azanium tetrafluoridoborate chloroform monosolvate","","- C37 H31 B Cl3 F4 N P2 -","- C37 H31 B Cl3 F4 N P2 -","- C74 H62 B2 Cl6 F8 N2 P4 -","2","1","SJ4188","Manandhar, Rachana; Rath, Nigam P.; Jones, Myron W.","Bis(triphenylphosphine)iminium tetrafluoroborate chloroform monosolvate","IUCrData","2018","3","8","x181108","","10.1107/S2414314618011082","","","0.71073","MoKα","","0.1034","0.0532","","","0.1093","0.1303","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","209718","2020-10-21","18:00:00",""
"1549795","15.631","0.012","11.614","0.008","16.976","0.011","90","","90","","90","","3082","4","150","","149.99","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","1-Butyl-2,3,3-trimethylindol-1-ium iodide","","- C15 H22 I N -","- C15 H22 I N -","- C120 H176 I8 N8 -","8","1","HB4247","da Costa Duarte, Rodrigo; Kommers Reimann, Louise; Severo Rodembusch, Fabiano; Gustavo Teixeira Alves Duarte, Luís","1-Butyl-2,3,3-trimethylindol-1-ium iodide","IUCrData","2018","3","8","x181130","","10.1107/S2414314618011306","","","0.71073","MoKα","","0.0273","0.019","","","0.0435","0.0472","","","","","","1.03","","","","has coordinates,has Fobs","209719","2020-10-21","18:00:00",""
"1549803","13.2958","0.0013","5.1981","0.0004","18.8162","0.0015","90","","109.212","0.009","90","","1228.02","0.19","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3-Hydroxy-2-(4-methylphenyl)-4<i>H</i>-chromen-4-one","","- C16 H12 O3 -","- C16 H12 O3 -","- C64 H48 O12 -","4","1","BH4039","Padgett, Clifford W.; Lynch, Will E.; Sheriff, Kirkland; Dean, Raven; Zingales, Sarah","3-Hydroxy-2-(4-methylphenyl)-4<i>H</i>-chromen-4-one","IUCrData","2018","3","8","x181138","","10.1107/S2414314618011380","","","0.71073","MoKα","","0.094","0.0536","","","0.1389","0.1703","","","","","","1.039","","","","has coordinates,has Fobs","209864","2020-10-21","18:00:00",""
"1549804","9.9013","0.0009","9.9013","0.0009","28.981","0.002","90","","90","","120","","2460.5","0.4","223","2","223","2","","","","","","","","5","P 65","P 65","170","","2-Amino-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-1-ium chloride","","- C18 H18 Cl N3 O -","- C18 H18 Cl N3 O -","- C108 H108 Cl6 N18 O6 -","6","1","LH4038","Lee, Ji Hye; Koh, Dongsoo","2-Amino-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-1-ium chloride","IUCrData","2018","3","8","x181152","","10.1107/S2414314618011525","","","0.71073","MoKα","","0.0556","0.0395","","","0.0769","0.0828","","","","","","1.103","","","","has coordinates,has Fobs","209865","2020-10-21","18:00:00",""
"1549819","7.3968","0.0008","10.6475","0.0009","12.7769","0.0013","106.577","0.009","100.809","0.009","108.208","0.009","872.83","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide monohydrate","","- C17 H20 N6 O2 -","- C17 H20 N6 O2 -","- C34 H40 N12 O4 -","2","1","","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.","5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide monohydrate","IUCrData","2018","3","8","x181162","","10.1107/S2414314618011628","","","0.71073","MoKα","","0.0852","0.0572","","","0.1331","0.1551","","","","","","1.049","","","","has coordinates,has Fobs","210056","2020-10-21","18:00:00",""
"1549869","7.9093","0.0002","13.3712","0.0004","25.3669","0.0007","90","","90","","90","","2682.72","0.13","193","2","193","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(2<i>S</i>,3<i>S</i>)-2-Azaniumyl-4-[(1<i>S</i>,4a<i>S</i>,4b<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>,10a<i>S</i>)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-3-methoxybutanoate‒methanol‒water (1/1/1)","","- C25 H47 N O7 -","- C25 H47 N O7 -","- C100 H188 N4 O28 -","4","1","HB4254","Eitel, Michael; Schollmeyer, Dieter; Gross, Harald; Koch, Pierre","(2<i>S</i>,3<i>S</i>)-2-Azaniumyl-4-[(1<i>S</i>,4a<i>S</i>,4b<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>,10a<i>S</i>)-6,7-dihydroxy-2,4b,8,8,10a-pentamethyl-1,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-3-methoxybutanoate‒methanol‒water (1/1/1)","IUCrData","2018","3","8","x181194","","10.1107/S241431461801194X","","","0.71073","MoKα","","0.069","0.0487","","","0.0887","0.0984","","","","","","1.07","","","","has coordinates,has Fobs","210292","2020-10-21","18:00:00",""
"1549870","15.7782","0.0015","7.4076","0.0007","28.567","0.003","90","","95.7271","0.0019","90","","3322.2","0.6","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","3,3'-Dimethyl-1,1'-methylenediimidazolium tetrabromidocobaltate(II)","","- C9 H14 Br4 Co N4 -","- C9 H14 Br4 Co N4 -","- C72 H112 Br32 Co8 N32 -","8","1","IS4029","Peppel, Tim; Spannenberg, Anke","3,3'-Dimethyl-1,1'-methylenediimidazolium tetrabromidocobaltate(II)","IUCrData","2018","3","8","x181212","","10.1107/S2414314618012129","","","0.71073","MoKα","","0.033","0.0239","","","0.0457","0.0481","","","","","","1.049","","","","has coordinates,has Fobs","210293","2020-10-21","18:00:00",""
"1549871","7.4005","0.0008","10.4272","0.0011","10.5704","0.0011","86.076","0.002","72.382","0.002","81.325","0.002","768.3","0.14","120","","120","","","","","","","","","5","P -1","-P 1","2","","(<i>Z</i>)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3<i>H</i>)-one","","- C18 H13 Cl2 N O2 -","- C18 H13 Cl2 N O2 -","- C36 H26 Cl4 N2 O4 -","2","1","VM4038","Grinev, Vyacheslav S.; Osipov, Alexander K.; Yegorova, Alevtina Yu.","(<i>Z</i>)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3<i>H</i>)-one","IUCrData","2018","3","8","x181224","","10.1107/S2414314618012245","","","0.71073","MoKα","","0.0398","0.036","","","0.099","0.1023","","","","","","1.047","","","","has coordinates,has Fobs","210294","2020-10-21","18:00:00",""
"1549872","7.2618","0.0004","8.9419","0.0006","11.0001","0.0007","85.545","0.005","86.177","0.005","75.248","0.005","687.84","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","2,2'-Bipyridinium oxalate monohydrate","2,2'-Bipyridin-1-ium hemioxalate oxalic acid monohydrate","","- C13 H13 N2 O7 -","- C13 H13 N2 O7 -","- C26 H26 N4 O14 -","2","1","BT4073","Dziuk, Błażej; Jezuita, Anna","2,2'-Bipyridin-1-ium hemioxalate oxalic acid monohydrate","IUCrData","2018","3","8","x181219","","10.1107/S2414314618012191","","","0.71073","MoKα","","0.0434","0.0322","","","0.0857","0.0889","","","","","","1.04","","","","has coordinates,has Fobs","210295","2020-10-21","18:00:00",""
"1549898","5.6271","0.0004","21.1764","0.0014","8.2787","0.0005","90","","105.86","0.002","90","","948.95","0.11","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","1,1'-[(2,3,5,6-Tetramethyl-1,4-phenylene)bis(methylene)]dipiperidine","","- C22 H36 N2 -","- C22 H36 N2 -","- C44 H72 N4 -","2","0.5","BV4021","Grace, P. Selvarathy; Nirmalram, Jeyaraman Selvaraj; Nayagam, B. Ravindran Durai; Schollmeyer, Dieter","1,1'-[(2,3,5,6-Tetramethyl-1,4-phenylene)bis(methylene)]dipiperidine","IUCrData","2018","3","9","x181237","","10.1107/S2414314618012373","","","0.71073","MoKα","","0.059","0.0448","","","0.1084","0.118","","","","","","1.027","","","","has coordinates,has Fobs","210558","2020-10-21","18:00:00",""
"1549899","5.859","0.005","7.479","0.006","16.329","0.014","93.818","0.012","91.29","0.03","94.252","0.01","711.7","1","296.15","","296.15","","","","","","","","","4","P 1","P 1","1","","Methyl 4-{<i>N</i>'-[(1<i>E</i>)-1-(pyrazin-2-yl)ethylidene]hydrazinecarbonyl}benzoate","","- C15 H14 N4 O3 -","- C15 H14 N4 O3 -","- C30 H28 N8 O6 -","2","2","TK4050","Wang, Zhaodong; Ni, Haitao","Methyl 4-{<i>N</i>'-[(1<i>E</i>)-1-(pyrazin-2-yl)ethylidene]hydrazinecarbonyl}benzoate","IUCrData","2018","3","9","x181230","","10.1107/S2414314618012300","","","0.71073","MoKα","","0.0705","0.0501","","","0.099","0.106","","","","","","1.118","","","","has coordinates,has Fobs","210559","2020-10-21","18:00:00",""
"1549950","9.362","0.0004","11.6073","0.0005","15.0732","0.0007","90","","98.859","0.002","90","","1618.43","0.12","296","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(3<i>E</i>)-3-{(2<i>E</i>)-3-[4-(Dimethylamino)phenyl]prop-2-enylidene}-3,4-dihydro-2<i>H</i>-chromen-4-one","","- C20 H19 N O2 -","- C20 H19 N O2 -","- C80 H76 N4 O8 -","4","1","BV4020","Biruntha, K.; Reuben Jonathan, D.; Mohamooda Sumaya, U.; Dravida Thendral, E. R. A.; Usha, G.","Crystal structure of (3<i>E</i>)-3-{(2<i>E</i>)-3-[4-(dimethylamino)phenyl]prop-2-enylidene}-3,4-dihydro-2<i>H</i>-chromen-4-one","IUCrData","2018","3","9","x181273","","10.1107/S2414314618012737","","","0.71073","MoKα","","0.0626","0.0444","","","0.1196","0.1333","","","","","","1.051","","","","has coordinates,has Fobs","210979","2020-10-21","18:00:00",""
"1549951","12.0255","0.0002","8.9303","0.0002","15.8822","0.0003","90","","95.813","0.001","90","","1696.84","0.06","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine-2-thione ethanol monosolvate","","- C17 H24 N2 O S -","- C17 H24 N2 O S -","- C68 H96 N8 O4 S4 -","4","1","HB4260","Al Garadi, Wedad; Ramli, Youssef; El Ghayati, Lhoussaine; El Hafi, Mohamed; Moussaif, Ahmed; Essassi, El Mokhtar; Mague, Joel T.","4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine-2-thione ethanol monosolvate","IUCrData","2018","3","9","x181276","","10.1107/S2414314618012762","","","1.54178","CuKα","","0.0549","0.0439","","","0.1126","0.1251","","","","","","1.073","","","","has coordinates,has disorder,has Fobs","210980","2020-10-21","18:00:00",""
"1549952","7.9937","0.0005","9.3819","0.0006","12.2131","0.0008","72.552","0.003","86.895","0.003","67.288","0.003","804.06","0.09","223","2","223","2","","","","","","","","3","P -1","-P 1","2","","6-Methoxy-2-(2-methoxynaphthalen-1-yl)-4H-chromen-4-one","","- C21 H16 O4 -","- C21 H16 O4 -","- C42 H32 O8 -","2","1","SJ4189","Sung, Jiha","6-Methoxy-2-(2-methoxynaphthalen-1-yl)-4<i>H</i>-chromen-4-one","IUCrData","2018","3","9","x181277","","10.1107/S2414314618012774","","","0.71073","MoKα","","0.1448","0.0555","","","0.1032","0.1329","","","","","","1.018","","","","has coordinates,has Fobs","210981","2020-10-21","18:00:00",""
"1549966","18.6131","0.0013","18.2243","0.0013","15.8867","0.0011","90","","110.757","0.001","90","","5039.2","0.6","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Ethyl 6'-cyano-7'-phenyl-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole-6'-carboxylate","","- C30 H24 N4 O2 S -","- C30 H24 N4 O2 S -","- C240 H192 N32 O16 S8 -","8","1","FF4027","Muthuselvi, C.; Athimoolam, S.; Srinivasan, N.; Ravikumar, B.; Pandiarajan, S.; Krishnakumar, R. V.","Ethyl 6'-cyano-7'-phenyl-1',6',7',7a'-tetrahydro-3'<i>H</i>-spiro[indeno[1,2-<i>b</i>]quinoxaline-11,5'-pyrrolo[1,2-<i>c</i>]thiazole-6'-carboxylate","IUCrData","2018","3","9","x181286","","10.1107/S2414314618012865","","","0.71073","MoKα","","0.0808","0.0643","","","0.1705","0.1859","","","","","","1.034","","","","has coordinates,has Fobs","211060","2020-10-21","18:00:00",""
"1549978","22.3701","0.0006","6.8836","0.0002","15.7987","0.0004","90","","106.058","0.0013","90","","2337.88","0.11","223","2","223","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(2-Fluorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one","","- C15 H9 F O3 -","- C15 H9 F O3 -","- C120 H72 F8 O24 -","8","2","FF4028","Koh, Dongsoo","2-(2-Fluorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one","IUCrData","2018","3","9","x181332","","10.1107/S2414314618013329","","","0.71073","MoKα","","0.0952","0.0485","","","0.1104","0.1341","","","","","","1.027","","","","has coordinates,has Fobs","211117","2020-10-21","18:00:00",""
"1549979","16.805","0.0016","8.3008","0.0008","15.7976","0.0013","90","","100.259","0.009","90","","2168.5","0.3","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","diglycinium squarate","Bis(carboxymethanaminium) 3,4-dioxocyclobut-1-ene-1,2-diolate","","- C8 H12 N2 O8 -","- C8 H12 N2 O8 -","- C64 H96 N16 O64 -","8","1","WM5461","Seidel, Rüdiger W.","Revision of the crystal structure of `bis(glycine) squaric acid'","IUCrData","2018","3","9","x181324","","10.1107/S241431461801324X","","","0.71073","MoKα","","0.0479","0.0426","","","0.109","0.1131","","","","","","1.041","","","","has coordinates,has Fobs","211118","2020-10-21","18:00:00",""
"1549980","13.0062","0.0009","5.9631","0.0004","18.3801","0.0014","90","","104.019","0.007","90","","1383.05","0.18","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","8,9-Dimethoxybenzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene","","- C18 H14 O2 S -","- C18 H14 O2 S -","- C72 H56 O8 S4 -","4","1","HB4248","Hemanathan, K.; Raja, R.; Murugesan, K. Sakthi","8,9-Dimethoxybenzo[<i>b</i>]naphtho[2,3-<i>d</i>]thiophene","IUCrData","2018","3","9","x181257","","10.1107/S2414314618012579","","","0.71073","MoKα","","0.0683","0.0469","","","0.1085","0.1192","","","","","","1.067","","","","has coordinates,has Fobs","211119","2020-10-21","18:00:00",""
"1549981","8.0233","0.0015","16.877","0.003","17.013","0.003","90","","101.021","0.002","90","","2261.2","0.7","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(4-Aminophenyl)-3-[3,4-bis(pyridin-2-ylmethoxy)phenyl]acrylonitrile","","- C27 H22 N4 O2 -","- C27 H22 N4 O2 -","- C108 H88 N16 O8 -","4","1","BT4071","Liu, Gang; Liu, Qingsong; Zhang, Huihui; Yu, Jianhua","2-(4-Aminophenyl)-3-[3,4-bis(pyridin-2-ylmethoxy)phenyl]acrylonitrile","IUCrData","2018","3","9","x181329","","10.1107/S2414314618013299","","","0.71073","MoKα","","0.062","0.0405","","","0.1062","0.1156","","","","","","1.071","","","","has coordinates,has Fobs","211120","2020-10-21","18:00:00",""
"1549982","9.069","0.005","13.319","0.007","11.851","0.007","90","","112.161","0.007","90","","1325.7","1.3","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)pent-4-enoate","","- C13 H16 N4 O2 -","- C13 H16 N4 O2 -","- C52 H64 N16 O8 -","4","1","PK4019","Lahmidi, Sanae; El Hafi, Mohamed; Moussaif, Ahmed; Benchidmi, Mohammed; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 2-(5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7-yl)pent-4-enoate","IUCrData","2018","3","9","x181280","","10.1107/S2414314618012804","","","0.71073","MoKα","","0.047","0.0386","","","0.1109","0.1152","","","","","","1.134","","","","has coordinates,has Fobs","211121","2020-10-21","18:00:00",""
"1549983","8.462","0.0014","16.243","0.003","11.477","0.002","90","","93.091","0.002","90","","1575.2","0.5","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Acetyl-7-(2-morpholin-4-yl-ethoxy)-chromen-2-one","","- C17 H19 N O5 -","- C17 H19 N O5 -","- C68 H76 N4 O20 -","4","1","HB4255","Wang, Junjun; Zhu, Yin; Wang, Haiyan; Yang, Mingdi","3-Acetyl-7-(2-morpholin-4-yl-ethoxy)-chromen-2-one","IUCrData","2018","3","9","x181327","","10.1107/S2414314618013275","","","0.71073","MoKα","","0.0507","0.0433","","","0.1168","0.1232","","","","","","1.029","","","","has coordinates,has Fobs","211122","2020-10-21","18:00:00",""
"1549987","7.841","0.004","8.203","0.004","11.08","0.006","79.131","0.007","85.616","0.006","74.077","0.006","672.8","0.6","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","2-(Pentyloxy)dibenzo[<i>b</i>,<i>d</i>]furan","","- C17 H18 O2 -","- C17 H18 O2 -","- C34 H36 O4 -","2","1","BX4012","Goyal, Navneet; Donahue, James P.; Do, Camilla; Perry, Timothy; Bongay-Williams, Kyla; Foroozesh, Maryam","A dibenzofuran derivative: 2-(pentyloxy)dibenzo[<i>b</i>,<i>d</i>]furan","IUCrData","2018","3","9","x181306","","10.1107/S2414314618013068","","","0.71073","MoKα","","0.0763","0.0524","","","0.1278","0.152","","","","","","1.113","","","","has coordinates,has Fobs","211236","2020-10-21","18:00:00",""
"1549988","10.1759","0.0015","23.521","0.004","7.4038","0.0011","90","","95.674","0.002","90","","1763.4","0.5","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(<i>Z</i>)-2-(4-Nitrophenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]acrylonitrile","","- C21 H15 N3 O3 -","- C21 H15 N3 O3 -","- C84 H60 N12 O12 -","4","1","BT4072","Rao, Qingpeng; Wang, Zepeng; Yang, Mingdi; Wu, Zhichao","(<i>Z</i>)-2-(4-Nitrophenyl)-3-[4-(pyridin-4-ylmethoxy)phenyl]acrylonitrile","IUCrData","2018","3","9","x181328","","10.1107/S2414314618013287","","","0.71073","MoKα","","0.054","0.0426","","","0.1067","0.1132","","","","","","1.014","","","","has coordinates,has Fobs","211237","2020-10-21","18:00:00",""
"1549989","10.1251","0.0005","11.1335","0.0006","15.9006","0.0008","102.745","0.003","101.1","0.003","101.52","0.003","1659.74","0.15","93","2","93","2","","","","","","","","4","P -1","-P 1","2","","3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione","","- C11 H11 N3 O4 -","- C11 H11 N3 O4 -","- C66 H66 N18 O24 -","6","3","HB4256","Marten, Jan; Seichter, Wilhelm; Weber, Edwin","3-[2-(3-Nitrophenyl)hydrazin-1-ylidene]pentane-2,4-dione","IUCrData","2018","3","9","x181344","","10.1107/S2414314618013445","","","0.71073","MoKα","","0.0633","0.0408","","","0.1098","0.1265","","","","","","1.003","","","","has coordinates,has Fobs","211238","2020-10-21","18:00:00",""
"1550027","9.9957","0.0006","14.5325","0.0009","15.8353","0.001","81.671","0.005","81.344","0.005","80.469","0.005","2225.6","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","5-[(4-Bromophenyl)diazenyl]-2-{2-[1-(1<i>H</i>-indol-3-yl)ethylidene]hydrazinyl}-4-methylthiazole dimethylformamide hemisolvate","","- C21.5 H20.5 Br N6.5 O0.5 S -","- C21.5 H20.5 Br N6.5 O0.5 S -","- C86 H82 Br4 N26 O2 S4 -","4","2","SJ4192","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.","5-[(4-Bromophenyl)diazenyl]-2-{2-[1-(1<i>H</i>-indol-3-yl)ethylidene]hydrazinyl}-4-methylthiazole dimethylformamide hemisolvate","IUCrData","2018","3","10","x181378","","10.1107/S2414314618013780","","","0.71073","MoKα","","0.1383","0.0558","","","0.1121","0.1447","","","","","","1.009","","","","has coordinates,has Fobs","214153","2020-10-21","18:00:00",""
"1550028","9.0292","0.0007","9.864","0.001","10.8754","0.0009","111.021","0.009","105.103","0.008","96.945","0.007","847.86","0.15","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(thiophen-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide","","- C17 H17 N5 O S -","- C17 H17 N5 O S -","- C34 H34 N10 O2 S2 -","2","1","SJ4191","El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.","5-Methyl-1-(4-methylphenyl)-N′-[1-(thiophen-2-yl)ethylidene]-1H-1,2,3-triazole-4-carbohydrazide","IUCrData","2018","3","10","","","10.1107/S2414314618013792","","","0.71073","MoKα","","0.1076","0.063","","","0.1441","0.1736","","","","","","1.038","","","","has coordinates,has Fobs","211397","2020-10-21","18:00:00",""
"1550078","8.6962","0.0012","8.7349","0.0012","14.559","0.002","106.468","0.002","92.949","0.002","111.771","0.002","969.6","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","Ethyl 4-(3,4,6-trimethyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)benzoate","","- C24 H23 N3 O2 -","- C24 H23 N3 O2 -","- C48 H46 N6 O4 -","2","1","HB4267","Jouha, Jabrane; Loubidi, Mohamed; El Hafi, Mohamed; Tber, Zahira; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 4-(3,4,6-trimethyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)benzoate","IUCrData","2018","3","10","x181449","","10.1107/S2414314618014499","","","0.71073","MoKα","","0.0553","0.046","","","0.1304","0.1368","","","","","","1.115","","","","has coordinates,has Fobs","211570","2020-10-21","18:00:00",""
"1550079","10.0164","0.0005","22.7494","0.0003","15.0848","0.0008","90","","138.151","0.01","90","","2293.3","0.5","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Samarium(III) DAPSC nitrate tetrahydrate","Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate","","- C11 H23 N10 O15 Sm -","- C11 H23 N10 O15 Sm -","- C44 H92 N40 O60 Sm4 -","4","1","SJ4193","Gioia, Michael; Crundwell, Guy; Westcott, Barry L.","Tetraaqua[2,6-diacetylpyridine bis(semicarbazone)]samarium(III) trinitrate","IUCrData","2018","3","10","x181454","","10.1107/S2414314618014542","","","0.71073","MoKα","","0.0738","0.0493","","","0.1148","0.1271","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","211571","2020-10-21","18:00:00",""
"1550080","4.9417","0.0002","7.6157","0.0003","23.4472","0.0009","94.49","0.002","92.997","0.002","98.136","0.002","869.06","0.06","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","Ethyl 2-{[2-(2-ethoxy-2-oxoethoxy)quinolin-4-yl]carbonyloxy}acetate","","- C18 H19 N O7 -","- C18 H19 N O7 -","- C36 H38 N2 O14 -","2","1","HB4265","Bouzian, Younos; Hlimi, Fouzia; kheira Sebbar, Nada; El Hafi, Mohamed; Hni, Brahim; Essassi, El Mokhtar; Mague, Joel T.","Ethyl 2-{[2-(2-ethoxy-2-oxoethoxy)quinolin-4-yl]carbonyloxy}acetate","IUCrData","2018","3","10","x181438","","10.1107/S2414314618014384","","","1.54178","CuKα","","0.0434","0.0374","","","0.0937","0.0994","","","","","","1.033","","","","has coordinates,has Fobs","211572","2020-10-21","18:00:00",""
"1550081","16.3784","0.0011","7.3134","0.0003","7.1566","0.0004","90","","91.205","0.002","90","","857.04","0.08","180","1","180","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","Bis(pyrrolidinium) hexachloridostannate","","- C8 H20 Cl6 N2 Sn -","- C8 H20 Cl6 N2 Sn -","- C16 H40 Cl12 N4 Sn2 -","2","0.25","SU5454","Gotoh, Kazuma; Ishida, Hiroyuki","Bis(pyrrolidinium) hexachloridostannate: a redetermination","IUCrData","2018","3","10","","","10.1107/S2414314618013974","","","0.71075","MoKα","","0.0241","0.0236","","","0.0563","0.0566","","","","","","1.086","","","","has coordinates,has disorder,has Fobs","211573","2020-10-21","18:00:00",""
"1550082","8.5308","0.0011","8.5308","0.0011","31.893","0.004","90","","90","","90","","2321","0.5","200","2","200","2","","","","","","","","5","P 43","P 4cw","78","","Diethyl 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate","","- C19 H28 Cl N3 O5 -","- C19 H28 Cl N3 O5 -","- C76 H112 Cl4 N12 O20 -","4","1","SJ4194","Rasheeda, Kedila; Samshuddin, Seranthimata; Swathi, Phadke N.; Alva, Vijaya D. P.; Mague, Joel T.; Ramli, Youssef","Diethyl 4-(4-chloro-2-propyl-1<i>H</i>-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate monohydrate","IUCrData","2018","3","10","x181470","","10.1107/S2414314618014700","","","0.71073","MoKα","","0.0761","0.0646","","","0.1727","0.182","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","211574","2020-10-21","18:00:00",""
"1550129","3.8938","0.0002","5.8223","0.0003","25.8645","0.0016","90","","92.044","0.005","90","","586","0.06","90","2","90","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(<i>Z</i>)-1,2-Bis(3-bromophenyl)diazene 1-oxide","","- C12 H8 Br2 N2 O -","- C12 H8 Br2 N2 O -","- C24 H16 Br4 N4 O2 -","2","0.5","BH4042","Goswami, Shailesh K.; Hanton, Lyall R.; McAdam, C. John; Moratti, Stephen C.; Simpson, Jim","(<i>Z</i>)-1,2-Bis(3-bromophenyl)diazene 1-oxide","IUCrData","2018","3","10","x181486","","10.1107/S2414314618014864","","","1.54184","CuKα","","0.0516","0.0494","","","0.1352","0.1367","","","","","","1","","","","has coordinates,has Fobs","211686","2020-10-21","18:00:00",""
"1550130","9.7335","0.0007","10.6473","0.0007","24.7554","0.0017","87.443","0.002","84.272","0.002","62.978","0.002","2274.1","0.3","273","2","273","2","","","","","","","","5","P -1","-P 1","2","2-Amino-5-chlorobenzophenone","2-Benzoyl-4-chloroaniline","","- C13 H10 Cl N O -","- C13 H10 Cl N O -","- C104 H80 Cl8 N8 O8 -","8","4","XU4036","Javed, Saleem; Faizi, Md. Serajul Haque; Nazia, Siddiqui; Iskenderov, Turganbay","2-Amino-5-chlorobenzophenone","IUCrData","2018","3","10","x181444","","10.1107/S241431461801444X","","","0.71073","MoKα","","0.2229","0.0799","","","0.1813","0.2252","","","","","","1.055","","","","has coordinates,has Fobs","211687","2020-10-21","18:00:00",""
"1550169","7.3899","0.0005","22.447","0.002","28.512","0.002","90","","90","","90","","4729.6","0.6","123","2","123","2","","","","","","","","5","F d d d","-F 2uv 2vw","70","","Bis(tetramethylguanidinium) hexachloridotellurate(IV)","","- C10 H28 Cl6 N6 Te -","- C10 H28 Cl6 N6 Te -","- C80 H224 Cl48 N48 Te8 -","8","","XI4001","Giltzau, Niels Ole; Köckerling, Martin","Bis(tetramethylguanidinium) hexachloridotellurate(IV)","IUCrData","2018","3","10","x181488","","10.1107/S2414314618014888","","","0.71073","MoKα","","0.0142","0.0128","","","0.0333","0.0342","","","","","","1.256","","","","has coordinates,has Fobs","211748","2020-10-21","18:00:00",""
"1550200","19.6249","0.0016","7.2198","0.0006","14.9117","0.0012","90","","108.592","0.001","90","","2002.5","0.3","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","4-(Aminothioxomethyl)-1-methyl-pyridinium","1-Methyl-4-thiocarbamoylpyridin-1-ium iodide","","- C7 H9 I N2 S -","- C7 H9 I N2 S -","- C56 H72 I8 N16 S8 -","8","1","BH4040","Shotonwa, Ibukun O.; Boeré, René T.","1-Methyl-4-thiocarbamoylpyridin-1-ium iodide","IUCrData","2018","3","11","","","10.1107/S2414314618014918","","","0.71073","MoKα","","0.0161","0.0138","","","0.0309","0.0317","","","","","","1.068","","","","has coordinates,has Fobs","211830","2020-10-21","18:00:00",""
"1550216","10.0535","0.0012","12.3705","0.0014","19.236","0.002","90","","104.476","0.003","90","","2316.4","0.5","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","μ~2~-Chlorido-chlorido(μ~2~-4-{[2-(diethylamino)ethyl]imino}pent-2-en-2-olato)bis(tetrahydrofuran-κ<i>O</i>)cobalt(II)lithium","","- C19 H37 Cl2 Co Li N2 O3 -","- C19 H37 Cl2 Co Li N2 O3 -","- C76 H148 Cl8 Co4 Li4 N8 O12 -","4","1","WM4089","Vinocour, Felipe A.; Soto-Navarro, Andrea; Pineda, Leslie W.","μ2-Chlorido-chlorido(μ2-4-{[2-(diethylamino)ethyl]imino}pent-2-en-2-olato)bis(tetrahydrofuran-κO)cobalt(II)lithium","IUCrData","2018","3","11","","","10.1107/S2414314618015778","","","0.71073","MoKα","","0.0616","0.0515","","","0.1347","0.1403","","","","","","1.233","","","","has coordinates,has Fobs","211896","2020-10-21","18:00:00",""
"1550217","10.1497","0.0012","5.1276","0.0004","11.6896","0.0016","90","","99.541","0.01","90","","599.95","0.12","193","2","193","2","","","","","","","","3","P 1 21 1","P 2yb","4","","7-[7-Hydroxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol","","- C16 H14 O2 -","- C16 H14 O2 -","- C32 H28 O4 -","2","1","BT4076","Detert, Heiner; Schollmeyer, Dieter","The <i>rel-R</i>,<i>R</i>-enantiomer of 7-[7-hydroxybicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol","IUCrData","2018","3","11","x181550","","10.1107/S241431461801550X","","","0.71073","MoKα","","0.0642","0.0433","","","0.0867","0.097","","","","","","1.046","","","","has coordinates,has Fobs","211897","2020-10-21","18:00:00",""
"1550273","7.485","0.005","9.173","0.007","16.995","0.013","90","","90","","90","","1166.9","1.5","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","C16 H14 O","1,1-Diphenylbut-3-yn-1-ol","","- C16 H14 O -","- C16 H14 O -","- C64 H56 O4 -","4","1","HB4269","Umaña, Christian A.; Pineda, Leslie W.; Cabezas, Jorge A.","Homopropargyl alcohol 1,1-diphenylbut-3-yn-1-ol","IUCrData","2018","3","11","x181619","","10.1107/S241431461801619X","","","0.71073","MoKα","","0.0274","0.027","","","0.0747","0.075","","","","","","1.062","","","","has coordinates,has Fobs","212146","2020-10-21","18:00:00",""
"1550274","12.1143","0.0004","9.8134","0.0001","14.2602","0.0002","90","","95.116","0.001","90","","1688.53","0.06","298","2","298","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","3-Hydroxy-3-methylisochroman-1-one‒2-(carboxymethyl)benzoic acid (1/1)","","- C19 H18 O7 -","- C19 H18 O7 -","- C76 H72 O28 -","4","1","","Abou, Akoun; Akonan, Ludovic; Koblavi-Mansilla, Frédérica; N'gouan, Aka Joseph; Kambo, Konan René","3-Hydroxy-3-methylisochroman-1-one‒2-(carboxymethyl)benzoic acid (1/1)","IUCrData","2018","3","11","x181653","","10.1107/S241431461801653X","","","0.71073","MoKα","","0.0533","0.0437","","","0.1093","0.1158","","","","","","1.048","","","","has coordinates,has Fobs","212147","2020-10-21","18:00:00",""
"1550275","9.424","0.0004","16.0262","0.0007","20.8913","0.001","90","","99.042","0.001","90","","3116","0.2","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,1-Diphenyl-4-(thiophen-2-yl)but-3-yn-1-ol","","- C20 H16 O S -","- C20 H16 O S -","- C160 H128 O8 S8 -","8","2","RZ4026","Umaña, Christian A.; Pineda, Leslie W.; Cabezas, Jorge A.","1,1-Diphenyl-4-(thiophen-2-yl)but-3-yn-1-ol","IUCrData","2018","3","11","x181616","","10.1107/S2414314618016164","","","0.71073","MoKα","","0.1733","0.0741","","","0.1056","0.1367","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","212148","2020-10-21","18:00:00",""
"1550276","5.1371","0.0002","9.5237","0.0004","12.9884","0.0006","106.521","0.002","96.067","0.002","95.618","0.002","600.32","0.04","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Dithiobis(formamidinium) bis(hydrogen sulfate)","","- C2 H10 N4 O8 S4 -","- C2 H10 N4 O8 S4 -","- C4 H20 N8 O16 S8 -","2","1","BT4077","Zouihri, Hafid; El Korchi, Khadija; Yamni, Khalid; Tijani, Najib","Dithiobis(formamidinium) bis(hydrogen sulfate)","IUCrData","2018","3","11","x181540","","10.1107/S2414314618015407","","","0.71073","MoKα","","0.0394","0.0357","","","0.0984","0.1","","","","","","1.112","","","","has coordinates,has Fobs","212149","2020-10-21","18:00:00",""
"1550277","7.9772","0.0003","22.8528","0.0008","7.3075","0.0003","90","","92.791","0.001","90","","1330.59","0.09","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","C17 H16 O2","5,5-Diphenylpent-2-yne-1,5-diol","","- C17 H16 O2 -","- C17 H16 O2 -","- C68 H64 O8 -","4","1","HB4268","Umaña, Christian A.; Pineda, Leslie W.; Cabezas, Jorge A.","Homopropargyl alcohol 5,5-diphenylpent-2-yne-1,5-diol","IUCrData","2018","3","11","x181618","","10.1107/S2414314618016188","","","0.71073","MoKα","","0.0531","0.0446","","","0.0997","0.104","","","","","","1.027","","","","has coordinates,has Fobs","212150","2020-10-21","18:00:00",""
"1550278","6.5921","0.0014","8.3935","0.0018","13.185","0.003","92.023","0.003","98.309","0.003","99.741","0.003","710.1","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one","","- C6 H7 N5 O -","- C6 H7 N5 O -","- C24 H28 N20 O4 -","4","2","HB4263","Lahmidi, Sanae; El Hafi, Mohamed; kheira Sebbar, Nada; Abad, Nadeem; Essassi, El Mokhtar; Mague, Joel T.","2-Amino-5-methyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidin-7(4<i>H</i>)-one","IUCrData","2018","3","11","x181500","","10.1107/S2414314618015006","","","0.71073","MoKα","","0.0573","0.0454","","","0.1298","0.1377","","","","","","1.132","","","","has coordinates,has Fobs","212151","2020-10-21","18:00:00",""
"1550294","10.865","0.0008","14.3936","0.0009","9.8008","0.0008","90","","111.68","0.009","90","","1424.3","0.2","150","","150","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione","","- C19 H22 O2 -","- C19 H22 O2 -","- C76 H88 O8 -","4","1","BX4013","Kotha, Sambasivarao; Gunta, Rama; Cheekatla, Subba Rao; Mhatre, Darshan S.","Spiro[cyclopentane-1,11'-hexacyclo[7.6.0.0^1,6^.0^6,13^.0^8,12^.0^10,14^]pentadecane]-7',15'-dione","IUCrData","2018","3","11","x181590","","10.1107/S2414314618015900","","x-ray","0.71073","MoKα","","0.0719","0.0523","","","0.1225","0.1398","","","","","","1.045","","","","has coordinates,has Fobs","212228","2020-10-21","18:00:00",""
"1550295","3.868","0.0002","3.868","0.0002","15.0321","0.0015","90","","90","","90","","224.9","0.03","293","","293","","","","","","","","","4","I 4/m m m","-I 4 2","139","","Dicalcium oxidocuprate(II) dichloride","","- Ca2 Cl2 Cu O2 -","- Ca2 Cl2 Cu O2 -","- Ca4 Cl4 Cu2 O4 -","2","0.0625","WM4087","Baptiste, Benoît; Azuma, Masaki; Yu, Runze; Giura, Paola; d'Astuto, Matteo","Ca2CuO2Cl2, a redetermination from single-crystal X-ray diffraction data","IUCrData","2018","3","11","","","10.1107/S2414314618016450","","","0.71073","MoKα","","0.0175","0.0175","","","0.0472","0.0472","","","","","","1.242","","","","has coordinates,has Fobs","212229","2020-10-21","18:00:00",""
"1550311","8.1914","0.0014","9.5151","0.0016","17.781","0.003","90","","94.88","0.002","90","","1380.9","0.4","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one","","- C17 H16 N2 O2 -","- C17 H16 N2 O2 -","- C68 H64 N8 O8 -","4","1","LH4040","Abad, Nadeem; Ramli, Youssef; Lahmidi, Sanae; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T.","1-(3-Hydroxypropyl)-3-phenylquinoxalin-2(1<i>H</i>)-one","IUCrData","2018","3","11","x181633","","10.1107/S2414314618016334","","","0.71073","MoKα","","0.0537","0.0455","","","0.1296","0.1352","","","","","","1.099","","","","has coordinates,has Fobs","212277","2020-10-21","18:00:00",""
"1550312","7.6672","0.0003","9.9098","0.0004","11.4101","0.0004","82.548","0.001","78.176","0.002","76.607","0.002","822.39","0.06","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","3,4,6-Trimethyl-1-phenyl-5-(thiophen-3-yl)-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine","","- C19 H17 N3 S -","- C19 H17 N3 S -","- C38 H34 N6 S2 -","2","1","SJ4195","Loubidi, Mohamed; Jouha, Jabrane; Tber, Zahira; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T.","3,4,6-Trimethyl-1-phenyl-5-(thiophen-3-yl)-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine","IUCrData","2018","3","11","x181593","","10.1107/S2414314618015936","","","1.54178","CuKα","","0.047","0.0426","","","0.1126","0.1171","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","212278","2020-10-21","18:00:00",""
"1550313","6.4405","0.0009","7.266","0.0014","28.081","0.004","90","","90","","90","","1314.1","0.4","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(<i>E</i>)-<i>N</i>'-(4-Chlorobenzylidene)isonicotinohydrazide monohydrate","","- C13 H12 Cl N3 O2 -","- C13 H12 Cl N3 O2 -","- C52 H48 Cl4 N12 O8 -","4","1","LH4041","Stondus, Jigmat; Anthal, Sumati; Jayashree, A.; Narayana, B.; Sarojini, B. K.; Kant, Rajni","Polymorph of (<i>E</i>)-<i>N</i>'-(4-chlorobenzylidene)isonicotinohydrazide monohydrate","IUCrData","2018","3","11","x181634","","10.1107/S2414314618016346","","","0.71073","MoKα","","0.1153","0.0666","","","0.1232","0.1475","","","","","","1.016","","","","has coordinates,has Fobs","212279","2020-10-21","18:00:00",""
"1550314","5.4774","0.0006","11.1557","0.0012","14.561","0.0017","90","","90","","90","","889.74","0.17","180","2","180","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","Methyl 3-(4-hydroxyphenyl)propionate","","- C10 H12 O3 -","- C10 H12 O3 -","- C40 H48 O12 -","4","1","RZ4027","Abdou, Moaz M.; Matziari, Magdalini; O'Neill, Paul M.; Amigues, Eric; Zhou, Ruixue; Wang, Ruiyao; Ali, Basem F.","Methyl 3-(4-hydroxyphenyl)propionate","IUCrData","2018","3","11","x181662","","10.1107/S2414314618016620","","","0.71073","MoKα","","0.0637","0.0401","","","0.0815","0.0905","","","","","","1.042","","","","has coordinates,has Fobs","212280","2020-10-21","18:00:00",""
"1550336","4.8011","0.0002","6.5522","0.0003","7.5052","0.0003","93.618","0.002","107.044","0.002","95.658","0.002","223.575","0.017","173","2","173","2","","","","","","","","4","P 1","P 1","1","","","","- C9 H11 N O3 -","- C9 H11 N O3 -","- C9 H11 N O3 -","1","1","FY2132","Baillargeon, Pierre; Rahem, Tarik; Amigo, Carl; Fortin, Daniel; Dory, Yves L.","Polar crystal of vanillylformamide through replacement of the alkene by an isosteric formamide group","IUCrData","2018","3","12","x181630","","10.1107/S2414314618016309","","","1.54178","CuKα","","0.0548","0.0515","","","0.1447","0.154","","","","","","1.115","","","","has coordinates,has Fobs","212403","2020-10-21","18:00:00",""
"1550356","8.3019","0.0017","16.628","0.003","6.7622","0.0014","90","","90","","90","","933.5","0.3","173","","173","","","","","","","","","4","P b c m","-P 2c 2b","57","","Methyl 1-methyl-1<i>H</i>-indole-3-carboxylate","","- C11 H11 N O2 -","- C11 H11 N O2 -","- C44 H44 N4 O8 -","4","0.5","VM4039","Furuya, Tetsundo; Yagi, Shiomi; Yamazaki, Shu; Haraguchi, Tomoyuki; Akitsu, Takashiro; Mahesha, Ninganayaka; Sagar, Belakavadi K.; Yathirajan, Hemmige S.","Methyl 1-methyl-1<i>H</i>-indole-3-carboxylate","IUCrData","2018","3","12","x181728","","10.1107/S2414314618017285","","","0.71073","MoKα","","0.0667","0.0647","","","0.2054","0.2077","","","","","","1.119","","","","has coordinates,has Fobs","212553","2020-10-21","18:00:00",""
"1550362","20.216","0.004","21.275","0.002","20.821","0.0017","90","","115.414","0.013","90","","8088","2","100","2","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","[2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) bis[(5,10,15,20-tetraphenylporphyrinato)zinc(II)] chloroform tetrasolvate","","- C188 H140 Cl12 N16 O8 Zn3 -","- C188 H140 Cl12 N16 O8 Zn3 -","- C376 H280 Cl24 N32 O16 Zn6 -","2","0.5","WM4090","Makino, Masatomo; Matsubayashi, Kazuhiko; Kodama-Oda, Yukiko; Imawaka, Naoto; Mizuno, Nobuhiro; Kumasaka, Takashi; Yoshino, Katsumi","Construction of a supramolecule comprising [2,3,9,10,16,17,23,24-octakis(2,6-dimethylphenoxy)phthalocyaninato]zinc(II) and (5,10,15,20-tetraphenylporphyrinato)zinc(II)","IUCrData","2018","3","12","x181741","","10.1107/S2414314618017418","","","0.7","synchrotron","","0.0409","0.0384","","","0.0932","0.0945","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","212613","2020-10-21","18:00:00",""
"1550363","12.996","0.003","9.2813","0.0019","8.665","0.002","90","","105.503","0.007","90","","1007.1","0.4","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Methylanilinium propanedioate","","- C10 H13 N O4 -","- C10 H13 N O4 -","- C40 H52 N4 O16 -","4","1","BT4079","Suresh, S.; Pandi, P.; Akilan, R.; Kumar, R. Mohan; Chakkaravarthi, G.","4-Methylanilinium 2-carboxyacetate","IUCrData","2018","3","12","x181714","","10.1107/S2414314618017145","","","0.71073","MoKα","","0.0662","0.0406","","","0.0949","0.1117","","","","","","1.053","","","","has coordinates,has Fobs","212614","2020-10-21","18:00:00",""
"1550364","7.8233","0.0005","7.4705","0.0005","20.1932","0.0012","90","","94.866","0.006","90","","1175.92","0.13","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4-Dichloro-<i>N</i>-(2,5-dioxopyrrolidin-1-yl)benzamide","","- C11 H8 Cl2 N2 O3 -","- C11 H8 Cl2 N2 O3 -","- C44 H32 Cl8 N8 O12 -","4","1","","Stondus, Jigmat; Anthal, Sumati; Karanth, S.; Narayana, B.; Sarojini, B. K.; Kant, Rajni","2,4-Dichloro-<i>N</i>-(2,5-dioxopyrrolidin-1-yl)benzamide","IUCrData","2018","3","12","x181740","","10.1107/S2414314618017406","","","0.71073","MoKα","","0.0541","0.0385","","","0.0918","0.1018","","","","","","1.032","","","","has coordinates,has Fobs","212615","2020-10-21","18:00:00",""
"1550365","7.5676","0.0002","10.7802","0.0002","11.4092","0.0003","90","","90","","90","","930.77","0.04","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","4-Methyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one","","- C10 H10 N2 O -","- C10 H10 N2 O -","- C40 H40 N8 O4 -","4","1","HB4272","Dioukhane, Khadim; Aouine, Younas; Faraj, Hassane; Alami, Anouar; Essassi, El Mokhtar; Zouihri, Hafid","4-Methyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one","IUCrData","2018","3","12","x181718","","10.1107/S2414314618017182","","","0.71073","MoKα","","0.0297","0.0283","","","0.0837","0.0858","","","","","","1.026","","","","has coordinates,has Fobs","212616","2020-10-21","18:00:00",""
"1550374","8.711","0.0003","24.171","0.001","11.0653","0.0004","90","","102.598","0.001","90","","2273.75","0.15","123","2","123","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Bis(benzothiazolium) dodeca-μ-chlorido-hexachlorido-<i>octahedro</i>-hexaniobium(12 <i>Nb—Nb</i>) tetrahydrofuran disolvate","","- C22 H28 Cl18 N2 Nb6 O2 S2 -","- C22 H28 Cl18 N2 Nb6 O2 S2 -","- C44 H56 Cl36 N4 Nb12 O4 S4 -","2","0.5","ZQ4033","Sperlich, Eric; Köckerling, Martin","(C~7~H~6~NS)~2~[Nb~6~Cl~18~]·2C~4~H~8~O: first niobium cluster with an <i>N</i>,<i>S</i>-heterocyclic cation","IUCrData","2018","3","12","x181760","","10.1107/S2414314618017601","","","0.71073","MoKα","","0.0288","0.023","","","0.0453","0.0472","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","212659","2020-10-21","18:00:00",""
"1550385","10.1891","0.0005","7.4627","0.0004","11.4884","0.0006","90","","111.635","0.001","90","","812.02","0.07","230","2","230","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-Methyl-1<i>H</i>-imidazol-3-ium methanesulfonate","","- C5 H10 N2 O3 S -","- C5 H10 N2 O3 S -","- C20 H40 N8 O12 S4 -","4","1","BV4023","Hmissa, Taha; Mathivathanan, Logesh; Thompson, Alexander P.; Mirjafari, Arsalan","1-Methyl-1<i>H</i>-imidazol-3-ium methanesulfonate","IUCrData","2018","3","12","x181781","","10.1107/S2414314618017819","","","0.71073","MoKα","","0.0338","0.0306","","","0.0821","0.0848","","","","","","1.075","","","","has coordinates,has Fobs","212747","2020-10-21","18:00:00",""
"1550386","7.818","0.003","17.017","0.006","8.189","0.003","90","","117.459","0.004","90","","966.7","0.6","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Ethyl 2,4-dihydroxy-6-methylbenzoate","","- C10 H12 O4 -","- C10 H12 O4 -","- C40 H48 O16 -","4","1","ZL4028","Xiong, Huiping; Mao, Shilong; Lv, Qianzhou; Zhang, Ning","Crystal structure of the ethyl 2,4-dihydroxy-6-methylbenzoate from <i>Illicium difengpi</i> K.I.B et K.I.M.","IUCrData","2018","3","12","x181776","","10.1107/S2414314618017765","","","0.71073","MoKα","","0.0818","0.0571","","","0.1552","0.1715","","","","","","1.023","","","","has coordinates","212748","2020-10-21","18:00:00",""
"1550387","8.4464","0.0004","10.4163","0.0005","13.488","0.0006","71.55","0.004","76.477","0.004","71.75","0.004","1057.04","0.09","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","1-Diphenylphosphanyl-2-(diphenylphosphoryl)hydrazine","","- C24 H22 N2 O P2 -","- C24 H22 N2 O P2 -","- C48 H44 N4 O2 P4 -","2","1","RZ4028","Höhne, Martha; Aluri, Bhaskar R.; Spannenberg, Anke; Müller, Bernd H.; Peulecke, Normen; Rosenthal, Uwe","1-Diphenylphosphanyl-2-(diphenylphosphoryl)hydrazine","IUCrData","2018","3","12","x181784","","10.1107/S2414314618017844","","","0.71073","MoKα","","0.0467","0.0312","","","0.0718","0.0746","","","","","","0.891","","","","has coordinates,has Fobs","212749","2020-10-21","18:00:00",""
"1552859","12.004","0.001","9.7942","0.0004","17.4116","0.0008","90","","107.633","0.003","90","","1950.9","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Di-μ-chlorido-bis[chlorido(dimethylformamide-κ<i>N</i>)(3,5-diphenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)]","","- C36 H38 Cl4 Cu2 N6 O2 -","- C36 H38 Cl4 Cu2 N6 O2 -","- C72 H76 Cl8 Cu4 N12 O4 -","2","0.5","LH4039","Naugle, Mercedes S.; Keller, Brittany T.; Zeller, Matthias; Zaleski, Curtis M.","Di-μ-chlorido-bis[chlorido(dimethylformamide-κ<i>N</i>)(3,5-diphenyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)copper(II)]","IUCrData","2018","3","8","x181186","","10.1107/S2414314618011860","","","0.71073","MoKα","","0.0448","0.0401","","","0.1036","0.1066","","","","","","1.037","","","","has coordinates,has Fobs","227673","2020-10-21","18:00:00",""
"1552860","11.7633","0.0004","12.5731","0.0004","13.7249","0.0004","87.283","0.002","75.537","0.002","67.45","0.002","1812.66","0.1","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","Tetracarbonyl-2κ^4^<i>C</i>-[μ-5-methyl-1,1,3-triphenyl-2-(propan-2-yl)-2,4-diaza-1,3-diphosphahexan-4-ido-1κ<i>N</i>^4^:2κ<i>P</i>^1^,<i>P</i>^3^](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine-1κ^2^<i>N</i>,<i>N</i>')lithiummolybdenum","","- C34 H45 Li Mo N4 O4 P2 -","- C34 H45 Li Mo N4 O4 P2 -","- C68 H90 Li2 Mo2 N8 O8 P4 -","2","1","IS4030","Höhne, Martha; Spannenberg, Anke; Müller, Bernd H.; Peulecke, Normen; Rosenthal, Uwe","Tetracarbonyl-2κ^4^<i>C</i>-[μ-5-methyl-1,1,3-triphenyl-2-(propan-2-yl)-2,4-diaza-1,3-diphosphahexan-4-ido-1κ<i>N</i>^4^:2κ<i>P</i>^1^,<i>P</i>^3^](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine-1κ^2^<i>N</i>,<i>N</i>')lithiummolybdenum","IUCrData","2018","3","8","x181149","","10.1107/S2414314618011495","","","0.71073","MoKα","","0.0266","0.0226","","","0.0597","0.0605","","","","","","1.029","","","","has coordinates,has Fobs","227674","2020-10-21","18:00:00",""