# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-18T08:16:55+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 = 6 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
"1559962","12.9774","0.0005","14.6762","0.0007","16.775","0.0006","66.578","0.004","77.956","0.003","81.343","0.004","2859","0.2","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","Di-μ-benzoato-di-μ-ethanolato-tetrakis[μ~3~-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[μ~3~-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-μ~3~-oxido-heptamanganese(II,III) ethanol octasolvate","","- C98 H135 Mn7 N8 O40 -","- C84 H102 Mn7 N8 O33 -","- C84 H102 Mn7 N8 O33 -","1","0.5","BH4058","Saha, Arpita; Padgett, Clifford W.; LeMagueres, Pierre; Moncur, Kiana; Onajobi, Glory","Di-μ-benzoato-di-μ-ethanolato-tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-1-ium-3-olato]tetrakis[μ3-5-(hydroxymethyl)-2-methyl-4-(oxidomethyl)pyridin-3-olato]di-μ3-oxido-heptamanganese(II,III) ethanol octasolvate","IUCrData","2020","6","1","","","10.1107/S2414314620016430","","x-ray","0.71073","MoKα","","0.0619","0.0479","","","0.1338","0.1412","","","","","","1.07","","","","has coordinates,has Fobs","260563","2021-01-06","05:56:53",""
"1560014","7.4548","0.0009","22.976","0.003","8.3149","0.001","90","","115.866","0.003","90","","1281.5","0.3","282","","282.34","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","7,8-Dimethyl-11<i>H</i>-indeno[1,2-<i>b</i>]quinoxalin-11-one","","- C17 H12 N2 O -","- C17 H12 N2 O -","- C68 H48 N8 O4 -","4","1","XU4042","Chen, Lin; Hu, Jin; Sun, Hong-Shun","7,8-Dimethyl-11<i>H</i>-indeno[1,2-<i>b</i>]quinoxalin-11-one","IUCrData","2021","6","1","x210018","","10.1107/S2414314621000183","","x-ray","0.71073","MoKα","","0.0769","0.0601","","","0.1427","0.1532","","","","","","1.053","","","","has coordinates,has Fobs","260888","2021-01-09","06:21:55",""
"1560235","8.7181","0.0002","10.723","0.0003","11.2096","0.0003","113.035","0.001","91.4395","0.0012","107.402","0.0011","908.09","0.04","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","1-[5-(3,5-Dimethoxyphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone","","- C20 H22 N2 O4 -","- C20 H22 N2 O4 -","- C40 H44 N4 O8 -","2","1","HB4374","Yoo, Miri; Koh, Dongsoo","1-[5-(3,5-Dimethoxyphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone","IUCrData","2021","6","1","x210096","","10.1107/S2414314621000961","","","0.71073","MoKα","","0.0708","0.0461","","","0.1121","0.1258","","","","","","1.048","","","","has coordinates,has Fobs","261326","2021-01-30","06:28:01",""
"1560251","8.639","0.008","20.045","0.012","8.116","0.005","90","","101.326","0.005","90","","1378.1","1.7","296","2","296.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(2,4-Dinitrophenyl)-1-(pyridin-4-yl)ethanol monohydrate","","- C13 H13 N3 O6 -","- C13 H13 N3 O6 -","- C52 H52 N12 O24 -","4","1","HB4371","Huang, Houshi; Wu, Zhichao","2-(2,4-Dinitrophenyl)-1-(pyridin-4-yl)ethanol monohydrate","IUCrData","2021","6","2","x201640","","10.1107/S2414314620016405","","","0.71073","MoKα","","0.0502","0.0452","","","0.1206","0.125","","","","","","1.034","","","","has coordinates,has Fobs","261386","2021-02-03","06:53:51",""
"1560295","8.9944","0.0004","11.325","0.0006","14.4042","0.0007","90","","90","","90","","1467.23","0.12","297","2","297.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","5-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyltryptammonium iodide","[2-(5-Hydroxy-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide","","- C13 H19 I N2 O -","- C13 H19 I N2 O -","- C52 H76 I4 N8 O4 -","4","1","BT4107","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","Bufotenidinium iodide","IUCrData","2021","6","2","x210123","","10.1107/S2414314621001231","","","0.71073","MoKα","","0.0141","0.0132","","","0.0309","0.0317","","","","","","1.08","","","","has coordinates,has Fobs","261822","2021-02-06","07:27:30",""
"1560366","8.204","0.003","9.7","0.005","11.33","0.005","80.975","0.015","81.242","0.017","78.726","0.017","866.4","0.7","93","","93","","","","","","","","","5","P -1","-P 1","2","","9-[(<i>Z</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9<i>H</i>-carbazole","","- C20 H22 B N O2 -","- C20 H22 B N O2 -","- C40 H44 B2 N2 O4 -","2","1","TK4068","Kanagawa, Mayu; Akagi, Kazuto; Okuno, Tsunehisa","9-[(<i>Z</i>)-2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-9<i>H</i>-carbazole","IUCrData","2021","6","2","x210142","","10.1107/S2414314621001425","","","0.71075","MoKα","","0.0663","0.0536","","","0.1371","0.1478","","","","","","1.04","","","","has coordinates,has Fobs","261943","2021-02-13","06:30:07",""
"1560436","7.4781","0.0001","7.4781","0.0001","33.0219","0.001","90","","90","","90","","1846.65","0.07","150","","150","","","","","","","","","3","P 43","P 4cw","78","","2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalene-4,9-dione","","- C13 H10 O2 -","- C13 H10 O2 -","- C104 H80 O16 -","8","2","HB4372","Kotha, Sambasivarao; Fatma, Ambareen; Ansari, Saima","2,3-Dihydro-1<i>H</i>-cyclopenta[<i>b</i>]naphthalene-4,9-dione","IUCrData","2021","6","2","x210167","","10.1107/S241431462100167X","","x-ray","0.71073","MoKα","","0.0689","0.0598","","","0.1642","0.1822","","","","","","1.0523","","","","has coordinates,has Fobs","262022","2021-02-17","06:13:37",""
"1560437","11.9747","0.0006","15.6483","0.0007","17.8804","0.0008","90","","95.292","0.004","90","","3336.2","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Di-μ-chlorido-bis(chlorido{8-[2-(dimethylamino)ethylamino]quinoline}cadmium) ethanol monosolvate","","- C28 H40 Cd2 Cl4 N6 O -","- C28 H40 Cd2 Cl4 N6 O -","- C112 H160 Cd8 Cl16 N24 O4 -","4","1","HB4375","Al-Sudani, Abdul-Razak H.; Abdulridha, Myasim Qasim; Kariuki, Benson M.","Di-μ-chlorido-bis(chlorido{8-[2-(dimethylamino)ethylamino]quinoline}cadmium) ethanol monosolvate","IUCrData","2021","6","2","x210150","","10.1107/S2414314621001504","","","0.71073","MoKα","","0.0667","0.0361","","","0.0714","0.0861","","","","","","1.046","","","","has coordinates,has Fobs","262023","2021-02-17","06:14:01",""
"1560706","10.6982","0.0003","19.8473","0.0008","16.7642","0.0006","90","","90","","90","","3559.5","0.2","120","2","120","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","1-{3-[(7-Fluoro-9<i>H</i>-pyrimido[4,5-<i>b</i>]indol-4-yl)(methyl)amino]piperidin-1-yl}propan-1-one","","- C19 H22 F N5 O -","- C19 H22 F N5 O -","- C152 H176 F8 N40 O8 -","8","1","BT4108","Andreev, Stanislav; Schollmeyer, Dieter; Koch, Pierre","1-{3-[(7-Fluoro-9<i>H</i>-pyrimido[4,5-<i>b</i>]indol-4-yl)(methyl)amino]piperidin-1-yl}propan-1-one","IUCrData","2021","6","2","x210159","","10.1107/S2414314621001590","","","0.71073","MoKα","","0.1099","0.0689","","","0.1659","0.194","","","","","","1.141","","","","has coordinates,has Fobs","262301","2021-02-27","06:14:57",""
"1560707","25.375","0.0004","25.375","0.0004","8.6456","0.0002","90","","90","","90","","5566.82","0.18","293","2","293","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","13-Benzyl-4,11-dihydroxy-1,8-diphenyl-2,9-dithia-13-azadispiro[4.1.4.3]tetradecan-6-one","","- C30 H31 N O3 S2 -","- C30 H31 N O3 S2 -","- C240 H248 N8 O24 S16 -","8","1","BV4035","Vinotha, G.; Sundar, T. V.; Sharmila, N.","13-Benzyl-4,11-dihydroxy-1,8-diphenyl-2,9-dithia-13-azadispiro[4.1.4.3]tetradecan-6-one","IUCrData","2021","6","2","x210210","","10.1107/S2414314621002108","","","0.71073","MoKα","","0.0557","0.043","","","0.1038","0.1102","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","262302","2021-02-27","06:15:23",""
"1560708","18.248","0.004","10.304","0.002","27.541","0.006","90","","101.41","0.03","90","","5076.1","1.9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) ethanol hemisolvate","","- C28 H24 N3 O6.5 -","- C28 H24 N3 O6.5 -","- C224 H192 N24 O52 -","8","2","XU4043","Li, Yu-Long; Zhou, Jin; Jiang, Hong; Sun, Hong-Shun; Li, Rui-Zhe; Liu, Sha-Li; Zhang, Xu-Dong","Dimethyl 3,3'-[(4-nitrophenyl)methylene]bis(1<i>H</i>-indole-2-carboxylate) ethanol hemisolvate","IUCrData","2021","6","2","x210057","","10.1107/S2414314621000572","","","0.71073","MoKα","","0.2491","0.104","","","0.16","0.2129","","","","","","1.198","","","","has coordinates,has Fobs","275434","2022-05-16","05:31:58",""
"1561313","7.9229","0.0015","9.4474","0.0019","20.875","0.004","90","","90","","90","","1562.5","0.5","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2<i>E</i>)-2-(3,4-Dimethoxybenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one","","- C19 H18 O3 -","- C19 H18 O3 -","- C76 H72 O12 -","4","1","HB4379","Shirmila, D. Angeline; Jonathan, D. Reuben; Priya, M. Krishna; Hemalatha, J.; Usha, G.","(2<i>E</i>)-2-(3,4-Dimethoxybenzylidene)-3,4-dihydronaphthalen-1(2<i>H</i>)-one","IUCrData","2021","6","3","x210309","","10.1107/S2414314621003096","","","0.71073","MoKα","","0.0769","0.0566","","","0.1515","0.18","","","","","","1.036","","","","has coordinates,has Fobs","263398","2021-03-28","06:00:32",""
"1561398","37.196","0.004","4.8441","0.0004","5.584","0.0004","90","","90","","90","","1006.13","0.15","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","2-(Naphthalen-2-yloxy)-<i>N</i>'-[2-(naphthalen-2-yloxy)acetyl]acetohydrazide monohydrate","","- C24 H22 N2 O5 -","- C24 H22 N2 O5 -","- C48 H44 N4 O10 -","2","0.5","BT4110","El-Hiti, Gamal A; Abdel-Wahab, Bakr F.; Baashen, Mohammed A.; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.","2-(Naphthalen-2-yloxy)-<i>N</i>'-[2-(naphthalen-2-yloxy)acetyl]acetohydrazide monohydrate","IUCrData","2021","6","3","x210314","","10.1107/S241431462100314X","","","1.54184","CuKα","","0.0912","0.0624","","","0.1523","0.1715","","","","","","1.046","","","","has coordinates,has Fobs","263512","2021-04-01","05:32:34",""
"1561399","10.009","0.002","10.118","0.002","10.498","0.002","117.451","0.004","97.465","0.004","96.344","0.004","917.7","0.3","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","Hexaaquadodeca-μ~2~-iodido-hexatantalum diiodide tetrahydrate","","- H20 I14 O10 Ta6 -","- H20 I14 O10 Ta6 -","- H20 I14 O10 Ta6 -","1","0.5","WM4145","Schröder, Florian; Köckerling, Martin","Hexaaquadodeca-μ2-iodido-octahedro-hexatantalum diiodide tetrahydrate","IUCrData","2021","6","3","","","10.1107/S2414314621003047","","","0.71073","MoKα","","0.0328","0.0249","","","0.0487","0.0512","","","","","","1.071","","","","has coordinates,has Fobs","263513","2021-04-01","05:33:06",""
"1561633","5.4887","0.0009","9.247","0.0012","27.457","0.002","90","","94.75","0.01","90","","1388.8","0.3","150","","150","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-[(1,3-Dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)amino]-2-methylisoindoline-1,3-dione","","- C14 H12 N4 O3 S -","- C14 H12 N4 O3 S -","- C56 H48 N16 O12 S4 -","4","1","HB4377","Kotha, Sambasivarao; Gupta, Naveen Kumar; Ansari, Saima","5-[(1,3-Dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)amino]-2-methylisoindoline-1,3-dione","IUCrData","2021","6","4","","","10.1107/S2414314621003229","","x-ray","0.71073","MoKα","","0.0968","0.061","","","0.1326","0.1534","","","","","","1.039","","","","has coordinates,has Fobs","264038","2021-04-10","05:21:33",""
"1561634","9.7398","0.0004","4.654","0.0002","20.1866","0.0009","90","","100.842","0.004","90","","898.71","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-(2,4-Dichlorophenoxy)-<i>N</i>'-[2-(2,4-dichlorophenoxy)acetyl]acetohydrazide","","- C16 H12 Cl4 N2 O4 -","- C16 H12 Cl4 N2 O4 -","- C32 H24 Cl8 N4 O8 -","2","0.5","HB4380","El-Hiti, Gamal A; Abdel-Wahab, Bakr F.; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.","2-(2,4-Dichlorophenoxy)-<i>N</i>'-[2-(2,4-dichlorophenoxy)acetyl]acetohydrazide","IUCrData","2021","6","4","x210318","","10.1107/S2414314621003187","","","1.54184","CuKα","","0.0613","0.0525","","","0.1391","0.1526","","","","","","1.026","","","","has coordinates,has Fobs","264039","2021-04-10","05:21:55",""
"1561635","8.1123","0.0004","15.8713","0.0009","27.6155","0.0014","90","","90","","90","","3555.6","0.3","120","0.1","120","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","4-(Diphenylmethoxy)-3-ethoxybenzaldehyde","","- C22 H20 O3 -","- C22 H20 O3 -","- C176 H160 O24 -","8","1","HB4378","Samoľová, Erika; Dehno Khalaji, Aliakbar; Eigner, Václav","4-(Diphenylmethoxy)-3-ethoxybenzaldehyde","IUCrData","2021","6","4","x210356","","10.1107/S2414314621003564","","x-ray","0.71073","MoKα","","0.0612","0.0402","","","0.0973","0.1065","","","","1.5413","1.5413","1.4369","","","","has coordinates,has Fobs","264040","2021-04-10","05:22:17",""
"1561636","7.664","0.003","9.876","0.003","13.018","0.005","91.602","0.012","104.301","0.013","101.729","0.013","931.7","0.6","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 2-amino-4-methylthiophene-3-carboxylate","","- C8 H11 N O2 S -","- C8 H11 N O2 S -","- C32 H44 N4 O8 S4 -","4","2","BT4112","Khanum, Ghazala; Fatima, Aysha; Sharma, Pooja; Srivastava, S. K.; Butcher, Ray J.","Ethyl 2-amino-4-methylthiophene-3-carboxylate","IUCrData","2021","6","4","x210351","","10.1107/S2414314621003515","","","0.71073","MoKα","","0.084","0.0566","","","0.15","0.1684","","","","","","1.028","","","","has coordinates,has Fobs","264041","2021-04-10","05:22:44",""
"1561637","6.0518","0.0002","27.7837","0.0007","6.9028","0.0002","90","","90.497","0.002","90","","1160.6","0.06","94.98","0.1","94.98","","","","","","","","","5","P 1 21 1","P 2yb","4","","4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol","","- C11 H15 Br N2 O2 -","- C11 H15 Br N2 O2 -","- C44 H60 Br4 N8 O8 -","4","2","BT4109","Samoľová, Erika; Dehno Khalaji, Aliakbar; Eigner, Václav","4-Bromo-2-[({2-[(2-hydroxyethyl)amino]ethyl}imino)methyl]phenol","IUCrData","2021","6","4","x210335","","10.1107/S2414314621003357","","x-ray","1.54184","CuKα","","0.0553","0.0546","","","0.1339","0.1343","","","","2.3377","2.3377","2.3049","","","","has coordinates,has Fobs","264042","2021-04-10","05:23:09",""
"1561708","7.9855","0.0009","13.5742","0.0015","17.6103","0.0019","90","","91.463","0.004","90","","1908.3","0.4","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","4-(2,3-Dichlorophenyl)piperazin-1-ium picrate","4-(2,3-Dichlorophenyl)piperazin-1-ium 2,4,6-trinitrophenolate","","- C16 H15 Cl2 N5 O7 -","- C16 H15 Cl2 N5 O7 -","- C64 H60 Cl8 N20 O28 -","4","1","BV4037","Sathya, Udhayasuriyan; Nirmal Ram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Ramu, Shyamaladevi; Jegan Jennifer, Samson; Ibrahim, Abdul Razak","4-(2,3-Dichlorophenyl)piperazin-1-ium picrate","IUCrData","2021","6","4","x210379","","10.1107/S2414314621003795","","","0.71073","MoKα","","0.0802","0.052","","","0.1285","0.1499","","","","","","1.014","","","","has coordinates,has Fobs","264119","2021-04-14","05:17:05",""
"1561945","7.2866","0.0005","8.5212","0.0006","12.1832","0.0008","71.376","0.001","81.745","0.001","83.682","0.001","707.76","0.08","173","2","173","2","","","","","","","","5","P -1","-P 1","2","I","3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate","","- C11 H13 Br2 N O4 -","- C11 H13 Br2 N O4 -","- C22 H26 Br4 N2 O8 -","2","1","HB4381","Noland, Wayland E.; Herzig, Ryan J.; Fox, Renee C.; Tritch, Kenneth J.","3,5-Dibromo-4-carbamoylbenzoic acid 2-propanol monosolvate","IUCrData","2021","6","4","x210391","","10.1107/S2414314621003916","","","0.71073","MoKα","","0.0326","0.0262","","","0.0622","0.0649","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","264353","2021-04-21","05:21:11",""
"1561946","12.3428","0.0006","8.4603","0.0004","16.0543","0.0006","90","","92.881","0.004","90","","1674.33","0.13","93.15","","93.15","","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","Aqua(1,4,7,10-tetraazacyclododecane)zinc(II) bis(perchlorate)","","- C8 H22 Cl2 N4 O9 Zn -","- C8 H22 Cl2 N4 O9 Zn -","- C32 H88 Cl8 N16 O36 Zn4 -","4","1","VM4048","Ichimaru, Yoshimi; Kato, Koichi; Kurosaki, Hiromasa; Fujioka, Haruto; Sakai, Misa; Yamaguchi, Yoshihiro; Wanchun, Jin; Sugiura, Kirara; Imai, Masanori; Koike, Tohru","Aqua(1,4,7,10-tetraazacyclododecane)zinc(II) bis(perchlorate)","IUCrData","2021","6","4","","","10.1107/S2414314621003977","","x-ray","1.54184","CuKα","","0.0758","0.0665","","","0.1811","0.1856","","","","","","1.078","","","","has coordinates,has disorder,has Fobs","264354","2021-04-21","05:21:36",""
"1562056","9.5944","0.0003","12.7606","0.0004","18.0312","0.0006","73.9951","0.0018","79.1246","0.0018","75.2203","0.0017","2035.09","0.12","150","2","150","2","","","","","","","","5","P 1","P 1","1","Quinine dihydrochloride monohydrate","4-[(5-Ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate","","- C40 H54 Cl4 N4 O5 -","- C40 H54 Cl4 N4 O5 -","- C80 H108 Cl8 N8 O10 -","2","2","BV4036","Anderson, Grace I.; Bellia, Sophia; Zeller, Matthias; Hillesheim, Patrick C.; Mirjafari, Arsalan","Quinine dihydrochloride hemihydrate","IUCrData","2021","6","4","x210406","","10.1107/S2414314621004065","","","0.71073","MoKα","","0.0552","0.0379","","","0.0826","0.0898","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","264502","2021-04-24","05:19:38",""
"1562181","9.5057","0.0004","29.3757","0.0017","16.5679","0.0008","90","","96.127","0.002","90","","4599.9","0.4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","9-[3-(9<i>H</i>-Carbazol-9-yl)-5-iodophenyl]-9<i>H</i>-carbazole","","- C30 H19 I N2 -","- C30 H19 I N2 -","- C240 H152 I8 N16 -","8","2","HB4376","Yan, Dan","9-[3-(9<i>H</i>-Carbazol-9-yl)-5-iodophenyl]-9<i>H</i>-carbazole","IUCrData","2021","6","4","x210428","","10.1107/S2414314621004284","","","0.71073","MoKα","","0.0526","0.0386","","","0.0823","0.0879","","","","","","1.044","","","","has coordinates,has Fobs","264620","2021-04-28","05:38:32",""
"1562346","8.2294","0.0004","8.4573","0.0005","14.0115","0.0007","90","","93.974","0.004","90","","972.83","0.09","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","[2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol","","- C20 H36 N2 O2 -","- C20 H36 N2 O2 -","- C40 H72 N4 O4 -","2","0.5","HB4382","Schmitt, Volker; Holzmann, Gideon; Schollmeyer, Dieter; Detert, Heiner","[2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol","IUCrData","2021","6","4","x210443","","10.1107/S2414314621004430","","","0.71073","MoKα","","0.0519","0.0431","","","0.1046","0.1119","","","","","","1.048","","","","has coordinates,has Fobs","264757","2021-05-01","06:15:40",""
"1562429","9.961","0.0008","8.9243","0.0007","9.7204","0.0007","90","","106.943","0.003","90","","826.59","0.11","183","2","183","2","","","","","","","","6","P 1 c 1","P -2yc","7","","(Cobaltoceniumylamido)pyridinium hexafluoridophosphate","","- C15 H14 Co F6 N2 P -","- C15 H14 Co F6 N2 P -","- C30 H28 Co2 F12 N4 P2 -","2","1","BV4038","Menia, Daniel; Höfer, Thomas; Wurst, Klaus; Bildstein, Benno","(Cobaltoceniumylamido)pyridinium hexafluoridophosphate","IUCrData","2021","6","5","","","10.1107/S2414314621004600","","","0.71073","MoKα","","0.0456","0.0373","","","0.0896","0.0932","","","","","","1.045","","","","has coordinates,has Fobs","265057","2021-05-08","07:53:47",""
"1562505","11.4373","0.0002","9.2045","0.0001","13.9862","0.0002","90","","112.03","0.002","90","","1364.89","0.04","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","8-Hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)coumarin","8-Hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)-2<i>H</i>-chromen-2-one","","- C15 H16 O5 -","- C15 H16 O5 -","- C60 H64 O20 -","4","1","ZL4043","Mamadrakhimov, Azimjon; Mutalliyev, Luqmonjon; Abdullaev, Sirojiddin; Khodjaniyazov, Khamid; Izotova, Lidiya; Aisa, Haji Akber","8-Hydroxy-6-methoxy-7-(3-methylbut-2-enyloxy)coumarin (capensine)","IUCrData","2021","6","5","x210451","","10.1107/S241431462100451X","","","1.54184","CuKα","","0.0459","0.0442","","","0.1272","0.129","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","265130","2021-05-12","05:00:09",""
"1562564","8.4465","0.0003","10.296","0.0004","12.1699","0.0004","91.24","0.001","95.072","0.001","92.102","0.001","1053.17","0.07","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate","","- C22 H23 N3 O2 -","- C22 H23 N3 O2 -","- C44 H46 N6 O4 -","2","1","","Sivapriya, S.; Priyanka, S.; Gopalakrishnan, M.; Manikandan, H.; Selvanayagam, S.","Ethyl 2-cyano-2-{(<i>Z</i>)-2-[2,2-dicyano-1-(4-methylphenyl)ethyl]cyclohexylidene}acetate","IUCrData","2021","6","5","x210500","","10.1107/S2414314621005009","","","0.71073","MoKα","","0.0919","0.0636","","","0.1805","0.2105","","","","","","0.973","","","","has coordinates,has Fobs","265249","2021-05-15","05:08:00",""
"1562819","7.3179","0.0004","8.0093","0.0004","17.5057","0.0009","91.8513","0.0018","92.9102","0.0018","116.684","0.0016","913.82","0.08","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","[2,2'-({[2-(Dimethylamino)ethyl]azanediyl}bis(methylene))bis(4,6-difluorophenolato)]dioxidomolybdenum(VI))","","- C18 H18 F4 Mo N2 O4 -","- C18 H18 F4 Mo N2 O4 -","- C36 H36 F8 Mo2 N4 O8 -","2","1","PK4033","Bowen, Christina L.; Wile, Bradley M.","Dioxidomolybdenum(VI) complex featuring a 2,4-difluoro-substituted amine bis(phenolate) ligand","IUCrData","2021","6","5","x210516","","10.1107/S2414314621005162","","","0.71073","MoKα","","0.0219","0.0192","","","0.0478","0.049","","","","","","1.121","","","","has coordinates,has Fobs","265455","2021-05-22","05:18:56",""
"1562858","13.088","0.0018","13.8413","0.0018","22.771","0.003","75.588","0.005","76.138","0.004","74.316","0.004","3780.3","0.9","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Bis(1-methylimidazole)[<i>meso</i>-α,α,α,α-tetrakis(<i>o</i>-\ nicotinamidophenyl)porphinato]iron(II)‒1-methylimidazole‒tetrahydrofuran (1/1/1.5)","","- C86 H74 Fe N18 O5.5 -","- C86 H74 Fe N18 O5.5 -","- C172 H148 Fe2 N36 O11 -","2","1","BH4061","Fan, Yingying; Li, Jianfeng","Bis(1-methylimidazole)[<i>meso</i>-α,α,α,α-tetrakis(<i>o</i>-nicotinamidophenyl)porphinato]iron(II)‒1-methylimidazole‒tetrahydrofuran (1/1/1.5)","IUCrData","2021","6","5","","","10.1107/S2414314621005319","","","0.71073","MoKα","","0.1024","0.0701","","","0.1943","0.2187","","","","","","1.032","","","","has coordinates,has Fobs","265500","2021-05-26","05:38:00",""
"1562967","6.919","0.002","9.653","0.003","19.319","0.006","90","","90","","90","","1290.3","0.7","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Methyl 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate","","- C14 H13 Cl N2 O2 -","- C14 H13 Cl N2 O2 -","- C56 H52 Cl4 N8 O8 -","4","1","HB4383","Yang, Xing; Long, Sihui","Methyl 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate","IUCrData","2021","6","5","x210539","","10.1107/S2414314621005393","","","0.71073","MoKα","","0.0783","0.0475","","","0.1256","0.1441","","","","","","1.011","","","","has coordinates,has Fobs","265615","2021-05-29","05:36:01",""
"1563166","9.652","0.003","14.867","0.006","17.914","0.006","94.222","0.007","103.853","0.005","100.292","0.004","2437.4","1.5","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","1,1'-(Ethane-1,2-diyl)bis(4-{(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl}pyridin-1-ium) dibromide ethanol 0.67-solvate","","- C33.33333 H40 Br2 N4 O0.66667 -","- C33.3333 H40 Br2 N4 O0.666667 -","- C100 H120 Br6 N12 O2 -","3","1.5","HB4370","Wang, Shengnan; Liu, Gang; Wu, Zhichao","1,1'-(Ethane-1,2-diyl)bis(4-{(<i>E</i>)-2-[4-(dimethylamino)phenyl]ethenyl}pyridin-1-ium) dibromide ethanol 0.67-solvate","IUCrData","2021","6","6","x210396","","10.1107/S2414314621003965","","","0.71073","MoKα","","0.1186","0.0524","","","0.1231","0.1528","","","","","","0.963","","","","has coordinates,has Fobs","277994","2022-09-20","08:32:41",""
"1563167","6.4973","0.0002","11.5323","0.0005","11.2908","0.0005","90","","91.5","0.004","90","","845.72","0.06","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 4-oxo-1,4-dihydropyridine-3-carboxylate","","- C8 H9 N O3 -","- C8 H9 N O3 -","- C32 H36 N4 O12 -","4","1","PK4034","Gao, Jun; Long, Sihui","Ethyl 4-oxo-1,4-dihydropyridine-3-carboxylate","IUCrData","2021","6","6","","","10.1107/S2414314621005551","","x-ray","1.54184","CuKα","","0.0512","0.0464","","","0.1249","0.1292","","","","","","1.108","","","","has coordinates,has Fobs","265828","2021-06-05","05:46:47",""
"1563168","17.059","0.001","8.7467","0.0004","18.855","0.001","90","","111.468","0.004","90","","2618.2","0.2","173","2","173","2","","","","","","","","5","C 1 2 1","C 2y","5","(<i>S</i>)-Alanine ethyl ester tetracyanidoborate","1-Ethoxy-1-oxopropan-2-aminium tetracyanoborate","","- C9 H12 B N5 O2 -","- C9 H12 B N5 O2 -","- C72 H96 B8 N40 O16 -","8","2","HB4385","Peppel, Tim; Köckerling, Martin","(<i>S</i>)-Alanine ethyl ester tetracyanidoborate, (C~5~H~12~NO)[B(CN)~4~]","IUCrData","2021","6","6","x210562","","10.1107/S2414314621005629","","","0.71073","MoKα","","0.0857","0.0531","","","0.1155","0.1328","","","","","","1.003","","","","has coordinates,has Fobs","265829","2021-06-05","05:47:10",""
"1563374","17.4184","0.0015","10.2177","0.0008","18.5136","0.0016","90","","109.164","0.003","90","","3112.4","0.5","100","","100","","","","","","","","","7","C 1 c 1","C -2yc","9","","[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate","","- C34 H41 B F4 N2 P Rh -","- C34 H41 B F4 N2 P Rh -","- C136 H164 B4 F16 N8 P4 Rh4 -","4","1","WM4147","Rood, Jeffrey A.; Subedi, Chhatra B.; Risell, John P.; Astashkin, Andrei V.; Rajaseelan, Edward","[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-3-isopropyl-1,3-imidazol-2-ylidene)(triphenylphosphane)rhodium(I) tetrafluoridoborate","IUCrData","2021","6","6","x210597","","10.1107/S2414314621005976","","","0.71073","MoKα","","0.0164","0.0161","","","0.0404","0.0406","","","","","","1.045","","","","has coordinates,has Fobs","266416","2021-06-12","05:10:39",""
"1563506","6.2434","0.0003","21.3584","0.001","6.8938","0.0003","90","","93.118","0.002","90","","917.92","0.07","150","","150","","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C19 H15 N3 O8 -","- C19 H15 N3 O8 -","- C38 H30 N6 O16 -","2","1","BH4062","Howarth, Alexis; Barbosa, Tony J.; Zeller, Matthias; Hillesheim, Patrick C.","Pyridinium 3-nitrobenzoate‒3-nitrobenzoic acid (1/1)","IUCrData","2021","6","6","x210581","","10.1107/S2414314621005812","","","0.71073","MoKα","","0.0564","0.0439","","","0.0995","0.107","","","","","","1.052","","","","has coordinates,has Fobs","266483","2021-06-16","04:54:48",""
"1563507","6.4514","0.0003","7.0785","0.0004","13.3144","0.0007","78.906","0.002","85.276","0.002","79.628","0.002","586.19","0.05","223","2","223","2","","","","","","","","3","P -1","-P 1","2","","3-(4-Methylphenyl)-4<i>H</i>-chromen-4-one","","- C16 H12 O2 -","- C16 H12 O2 -","- C32 H24 O4 -","2","1","HB4386","Yoo, Miri; Koh, Dongsoo","3-(4-Methylphenyl)-4<i>H</i>-chromen-4-one","IUCrData","2021","6","6","x210590","","10.1107/S2414314621005903","","","0.71073","MoKα","","0.0525","0.0444","","","0.1176","0.1241","","","","","","1.058","","","","has coordinates,has Fobs","266484","2021-06-16","04:55:11",""
"1563716","9.7965","0.0002","10.101","0.0002","13.0974","0.0003","81.081","0.002","70.906","0.002","63.321","0.002","1094.3","0.05","295","1","295","1","","","","","","","","5","P -1","-P 1","2","","Tetraammonium bis(metforminium) di-μ~6~-oxido-tetra-μ~3~-oxido-tetradeca-μ~2~-oxido-octaoxidodecavanadium(V) hexahydrate","","- C8 H52 N14 O34 V10 -","- C8 H52 N14 O34 V10 -","- C8 H52 N14 O34 V10 -","1","0.5","IM4012","Polito-Lucas, J. Alberto; Núñez-Ávila, José A.; Bernès, Sylvain; Pérez-Benítez, Aarón","Tetraammonium bis(metforminium) di-μ~6~-oxido-tetra-μ~3~-oxido-tetradeca-μ~2~-oxido-octaoxidodecavanadium(V) hexahydrate","IUCrData","2021","6","6","x210634","","10.1107/S2414314621006349","","x-ray","0.56083","AgKα","","0.0331","0.0254","","","0.0737","0.0782","","","","","","1.063","","","","has coordinates,has Fobs","266720","2021-06-26","06:08:46",""
"1563818","7.4909","0.0006","10.9201","0.0009","20.472","0.0017","89.07","0.007","80.799","0.006","71.451","0.006","1566.1","0.2","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate","","- C12 H17 I2 O3 P -","- C12 H17 I2 O3 P -","- C48 H68 I8 O12 P4 -","4","2","BT4116","Schollmeyer, Dieter; Sadovski, Oleg; Detert, Heiner","Diethyl [(2,5-diiodo-4-methylphenyl)methyl]phosphonate","IUCrData","2021","6","6","x210654","","10.1107/S2414314621006544","","","0.71073","MoKα","","0.1265","0.0754","","","0.1534","0.1857","","","","","","1.085","","","","has coordinates,has Fobs","266844","2021-07-01","05:28:48",""
"1563819","8.0175","0.0002","14.4611","0.0003","18.5612","0.0004","90","","90","","90","","2152.02","0.08","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene","","- C11 H12 N2 O S -","- C11 H12 N2 O S -","- C88 H96 N16 O8 S8 -","8","1","XU4044","Abou, Akoun; Bamba, Fanté; Marrot, Jérôme; Yaya, Soro; Coustard, Jean-Marie","8-Methyl-3-methylsulfanyl-8a,8b-dihydro-5<i>H</i>-1-oxa-2,4-diazaacenaphthylene","IUCrData","2021","6","6","x210674","","10.1107/S241431462100674X","","","0.71073","MoKα","","0.0534","0.0414","","","0.113","0.1293","","","","","","1.081","","","","has coordinates,has Fobs","266845","2021-07-01","05:29:24",""
"1564104","16.627","0.006","18.03","0.007","21.293","0.008","90","","90","","90","","6383","4","150","","150","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Ethanol(nitrato)[tris(4-cyano-3-phenyl-1<i>H</i>-pyrazol-1-yl)hydroborato]nickel(II)","","- C32 H24 B N10 Ni O4 -","- C32 H25 B N10 Ni O4 -","- C256 H200 B8 N80 Ni8 O32 -","8","1","BV4040","Salerno, Elvin V.; Kadel, Lava R.; Eichhorn, David M.","Ethanol(nitrato)[tris(4-cyano-3-phenyl-1<i>H</i>-pyrazol-1-yl)hydroborato]nickel(II)","IUCrData","2021","6","7","x210690","","10.1107/S2414314621006908","","x-ray","0.71073","MoKα","","0.0868","0.0479","","","0.1229","0.1464","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","267459","2021-07-10","04:52:59",""
"1564220","9.5823","0.0006","9.5823","0.0006","8.038","0.0011","90","","90","","90","","738.05","0.12","100","","100","","","","","","","","","3","I -4","I -4","82","","Barium bis[tetrafluoridobromate(III)]","","- Ba Br2 F8 -","- Ba Br2 F8 -","- Ba4 Br8 F32 -","4","0.5","WM4148","Ivlev, Sergei I.; Kraus, Florian","Barium bis[tetrafluoridobromate(III)]","IUCrData","2021","6","7","x210735","","10.1107/S2414314621007355","","x-ray","1.54186","CuKα","","0.0538","0.0492","","","0.1239","0.1268","","","","","","1.077","","","","has coordinates,has Fobs","267671","2021-07-21","05:40:01",""
"1564221","9.3911","0.0008","9.3911","0.0008","8.6576","0.0009","90","","90","","120","","661.24","0.11","123","2","123","2","","","","","","","","5","P -3 1 m","-P 3 2","162","","Hexaaquadodeca-μ~2~-chlorido-<i>octahedro</i>-hexaniobium diiodide","","- Cl12 H12 I2 Nb6 O6 -","- Cl12 H12 I2 Nb6 O6 -","- Cl12 H12 I2 Nb6 O6 -","1","0.0833333","BT4115","Schröder, Florian; Köckerling, Martin","Hexaaquadodeca-μ2-chlorido-octahedro-hexaniobium diiodide","IUCrData","2021","6","7","","","10.1107/S2414314621006969","","","0.71073","MoKα","","0.0131","0.013","","","0.0335","0.0335","","","","","","1.376","","","","has coordinates,has Fobs","267672","2021-07-21","05:40:18",""
"1564318","27.7659","0.0008","5.9001","0.0002","23.9758","0.0007","90","","97.4152","0.0014","90","","3894.9","0.2","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1,1'-Methylenebis(4-<i>tert</i>-butylpyridinium) dichloride hemihydrate","","- C19 H29 Cl2 N2 O0.5 -","- C19 H29 Cl2 N2 O0.5 -","- C152 H232 Cl16 N16 O4 -","8","1","BT4117","Bruekers, J.P.J.; Elemans, J.A.A.W.; Nolte, R.J.M.; Tinnemans, P.","1,1′-Methylenebis(4-tert-butylpyridinium) dichloride hemihydrate","IUCrData","2021","6","8","","","10.1107/S2414314621007689","","","0.71073","MoKα","","0.0657","0.049","","","0.1009","0.1063","","","","","","1.087","","","","has coordinates,has Fobs","267934","2021-08-04","04:15:40",""
"1564361","9.9571","0.0004","14.4731","0.0006","21.473","0.0009","90","","102.62","0.002","90","","3019.7","0.2","173","2","173","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","1-Butyl-3-methylimidazolium tribromido(triphenylphosphane-κ<i>P</i>)nickelate(II) butan-1-ol hemisolvate","","- C28 H35 Br3 N2 Ni O0.5 P -","- C28 H35 Br3 N2 Ni O0.5 P -","- C112 H140 Br12 N8 Ni4 O2 P4 -","4","1","WM4149","Peppel, Tim; Köckerling, Martin","1-Butyl-3-methylimidazolium tribromido(triphenylphosphane-κ<i>P</i>)nickelate(II) butan-1-ol hemisolvate","IUCrData","2021","6","8","x210818","","10.1107/S241431462100818X","","","0.71073","MoKα","","0.0367","0.0277","","","0.0634","0.0677","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","268077","2021-08-14","02:13:52",""
"1564362","9.4146","0.0013","11.9706","0.0017","13.702","0.002","90","","90","","90","","1544.2","0.4","100","","100","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","(Chlorido/bromido)[(1,2,5,6-η)-cycloocta-1,5-diene](4-isopropyl-1-methyl-\ 1,2,4-triazol-5-ylidene)rhodium(I)","","- C14 H23 Br0.16 Cl0.84 N3 Rh -","- C14 H23 Br0.154 Cl0.846 N3 Rh -","- C56 H92 Br0.616 Cl3.384 N12 Rh4 -","4","1","WM4151","Rushlow, Joshua; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward","(Chlorido/bromido)[(1,2,5,6-η)-cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)rhodium(I)","IUCrData","2021","6","8","x210811","","10.1107/S2414314621008117","","","0.71073","MoKα","","0.0316","0.0265","","","0.0558","0.0574","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","268078","2021-08-14","02:14:20",""
"1564368","10.7158","0.0017","13.075","0.002","13.2554","0.0019","77.68","0.005","78.11","0.005","67.114","0.006","1655.9","0.4","100","","100","","","","","","","","","7","P -1","-P 1","2","","(4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate","","- C36 H38 B F4 Ir N3 P -","- C36 H38 B F4 Ir N3 P -","- C72 H76 B2 F8 Ir2 N6 P2 -","2","1","WM4152","Newman, Elliott B.; Astashkin, Andrei V.; Albert, Daniel R.; Rajaseelan, Edward","(4-Benzyl-1-methyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane-κ<i>P</i>)iridium(I) tetrafluoridoborate","IUCrData","2021","6","8","x210836","","10.1107/S2414314621008361","","","0.71073","MoKα","","0.0301","0.0229","","","0.0488","0.0516","","","","","","1.047","","","","has coordinates,has Fobs","268122","2021-08-18","02:27:15",""
"1564428","9.3839","0.0011","9.9442","0.0011","24.348","0.003","95.154","0.005","92.64","0.005","99.414","0.005","2228.1","0.5","228","2","228","2","","","","","","","","6","P -1","-P 1","2","Na2Mn(THF)7[Fe2(CO)8]","Poly[octacarbonylheptakis(tetrahydrofuran)diironmanganesedisodium(2 <i>Mn</i>—<i>Fe</i>)]","","- C36 H56 Fe2 Mn Na2 O15 -","- C36 H48 Fe2 Mn Na2 O15 -","- C72 H96 Fe4 Mn2 Na4 O30 -","2","1","TK4070","Harakas, George N.; Whittlesey, Bruce R.","Poly[octacarbonylheptakis(tetrahydrofuran)diironmanganesedisodium(2 Mn—Fe)]","IUCrData","2021","6","8","","","10.1107/S2414314621008452","","","0.71073","MoKa","","0.1121","0.0897","","","0.2031","0.2169","","","","","","1.121","","","","has coordinates,has Fobs","268279","2021-08-28","02:22:12",""
"1564549","9.1794","0.0018","9.4642","0.0019","11.665","0.002","101.78","0.03","107.81","0.03","93.57","0.03","936","0.4","120","","120","","","","","","","","","5","P -1","-P 1","2","","(<i>E</i>)-Benzyl 2-{4-[ethyl(2-hydroxyethyl)amino]benzylidene}hydrazinecarbodithioate","","- C19 H23 N3 O S2 -","- C19 H23 N3 O S2 -","- C38 H46 N6 O2 S4 -","2","1","HB4387","Guo, Hui; Du, Wenli; Zhou, Haoyu","(E)-Benzyl 2-{4-[ethyl(2-hydroxyethyl)amino]benzylidene}hydrazinecarbodithioate","IUCrData","2021","6","9","","","10.1107/S2414314621009019","","","0.71073","MoKα","","0.0564","0.0388","","","0.0905","0.0968","","","","","","0.921","","","","has coordinates,has Fobs","268994","2021-09-07","02:27:36",""
"1564689","8.1297","0.0004","11.8232","0.0006","15.7213","0.0009","90","","90","","90","","1511.12","0.14","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","(2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate","","- C16 H20 O4 -","- C16 H20 O4 -","- C64 H80 O16 -","4","1","HB4390","Schmidt, Ann-Christin; Iovkova, Lyuba; Hiersemann, Martin","(2<i>R</i>,4<i>S</i>,5<i>S</i>)-5-Methoxy-4-methyl-3-oxohept-6-en-2-yl benzoate","IUCrData","2021","6","9","x210951","","10.1107/S2414314621009512","","","1.54178","CuKα","","0.0234","0.0233","","","0.0601","0.0601","","","","","","1.066","","","","has coordinates,has Fobs","269206","2021-09-18","02:18:01",""
"1564690","11.3656","0.0009","7.0636","0.0005","26.035","0.002","90","","100.148","0.003","90","","2057.4","0.3","193","2","193","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 2-[(<i>E</i>)-({2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]\ benzylidene}amino)oxy]acetate","","- C22 H25 N O6 -","- C22 H25 N O6 -","- C88 H100 N4 O24 -","4","1","HB4391","Sung, Jiha","Ethyl 2-[(<i>E</i>)-({2,4-dimethoxy-6-[2-(4-methoxyphenyl)ethenyl]benzylidene}amino)oxy]acetate","IUCrData","2021","6","9","x210950","","10.1107/S2414314621009500","","","0.71073","MoKα","","0.0545","0.0458","","","0.1245","0.133","","","","","","1.056","","","","has coordinates,has Fobs","269207","2021-09-18","02:18:28",""
"1564724","7.6009","0.0003","7.6009","0.0003","7.8187","0.0005","90","","90","","120","","391.2","0.03","296","","296","2","","","","","","","","3","P 63/m m c","-P 6c 2c","194","","Icosaaluminium pentamanganese nickel","","- Al20 Mn5.37 Ni1.31 -","- Al20 Mn5.37 Ni1.314 -","- Al20 Mn5.37 Ni1.314 -","1","0.0416667","WM4153","Hu, Qifa; Wen, Bin; Fan, Changzeng","Crystal structure of the Al20Mn5.37Ni1.31 phase in the Al‒Mn‒Ni system","IUCrData","2021","6","9","","","10.1107/S2414314621009810","","","0.71073","MoKα","","0.0176","0.0159","","","0.033","0.0333","","","","","","1.202","","","","has coordinates,has Fobs","269310","2021-09-25","02:15:32",""
"1564791","17.1405","0.0008","8.3052","0.0004","18.5156","0.0008","90","","102.347","0.004","90","","2574.8","0.2","295","2","295","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","(3<i>E</i>)-4-[(Naphthalen-1-yl)amino]pent-3-en-2-one hemihydrate","","- C15 H16 N O1.5 -","- C15 H16 N O1.5 -","- C120 H128 N8 O12 -","8","1","XU4045","Diop, Aboubacar; Diop, Tidiane; Diop, Cheikh Abdou Khadre; Tumanov, Nikolay; Ennio, Zangrando; Sidibé, Mamadou","(3<i>E</i>)-4-[(Naphthalen-1-yl)amino]pent-3-en-2-one hemihydrate","IUCrData","2021","6","9","x210989","","10.1107/S2414314621009895","","","0.71073","MoKα","","0.0568","0.0432","","","0.1123","0.1225","","","","","","1.049","","","","has coordinates,has Fobs","269420","2021-10-01","02:18:57",""
"1564915","8.645","0.0005","9.166","0.0005","9.3403","0.0005","67.433","0.001","72.887","0.001","63.062","0.001","602.75","0.06","203","2","203","2","","","","","","","","5","P -1","-P 1","2","","1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)","","- C16 H10 F6 I6 N2 -","- C16 H10 F6 I6 N2 -","- C16 H10 F6 I6 N2 -","1","0.5","BV4042","Hajjar, Christelle; Ovens, Jeffrey S.; Bryce, David L.","1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1)","IUCrData","2021","6","10","x211044","","10.1107/S2414314621010440","","","0.71073","MoKα","","0.0324","0.025","","","0.0456","0.0475","","","","","","1.023","","","","has coordinates,has Fobs","269943","2021-10-14","02:45:38",""
"1564916","7.0204","0.0006","7.7661","0.0006","10.5392","0.0008","97.733","0.001","109.293","0.001","90.217","0.001","536.69","0.07","173.15","","173.15","","","","","","","","","4","P -1","-P 1","2","","Dimethyl 4,5-dichlorophthalate","","- C10 H8 Cl2 O4 -","- C10 H8 Cl2 O4 -","- C20 H16 Cl4 O8 -","2","1","BV4041","Hickstein, Daniel D.; Reinheimer, Eric W.; Johnson, Adam R.; O'Leary, Daniel J.","Dimethyl 4,5-dichlorophthalate","IUCrData","2021","6","10","x211043","","10.1107/S2414314621010439","","","0.71073","MoKα","","0.0274","0.0256","","","0.0716","0.0731","","","","","","1.042","","","","has coordinates,has Fobs","269944","2021-10-14","02:46:09",""
"1564917","14.5188","0.0011","7.7744","0.0007","18.07","0.0016","90","","110.447","0.0018","90","","1911.1","0.3","90","","90","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","4-(3,5-Dichlorophenyl)-N,N-diphenylaniline","3',5'-Dichloro-<i>N</i>,<i>N</i>-diphenyl-[1,1'-biphenyl]-4-amine","","- C24 H17 Cl2 N -","- C24 H17 Cl2 N -","- C96 H68 Cl8 N4 -","4","1","HB4393","Patel, Dinesh G.; Cox, Jordan M.; Bender, Branden M.; Benedict, Jason B.","3',5'-Dichloro-<i>N</i>,<i>N</i>-diphenyl-[1,1'-biphenyl]-4-amine","IUCrData","2021","6","10","x211016","","10.1107/S2414314621010166","","x-ray","0.71073","MoKα","","0.0694","0.0444","","","0.1053","0.1163","","","","","","1.018","","","","has coordinates,has Fobs","269945","2021-10-14","02:46:49",""
"1565023","7.9335","0.0003","7.6255","0.0003","18.3875","0.0007","90","","99.0734","0.0014","90","","1098.47","0.07","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-[(Methylsulfonyl)oxy]pyridin-1-ium methanesulfonate","","- C7 H11 N O6 S2 -","- C7 H11 N O6 S2 -","- C28 H44 N4 O24 S8 -","4","1","HB4392","Taeufer, Tobias; Spannenberg, Anke; Pospech, Jola","1-[(Methylsulfonyl)oxy]pyridin-1-ium methanesulfonate","IUCrData","2021","6","10","x211026","","10.1107/S2414314621010269","","","0.71073","MoKα","","0.0484","0.0354","","","0.0898","0.098","","","","","","1.054","","","","has coordinates,has Fobs","270050","2021-10-20","02:42:35",""
"1565642","8.6799","0.0008","11.4092","0.001","14.721","0.0013","90.308","0.007","103.619","0.007","93.801","0.007","1413.4","0.2","153","2","153","2","","","","","","","","6","P -1","-P 1","2","","(μ-2,2',2'',2'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato-κ^5^<i>O</i>,<i>S</i>,<i>N</i>^1^,<i>S</i>',<i>O</i>':κ^5^<i>O</i>'',<i>S</i>'',<i>N</i>^4^,<i>S</i>''',<i>O</i>''')bis[aquanickel(II)] heptahydrate","","- C16 H34 N2 Ni2 O17 S4 -","- C16 H34 N2 Ni2 O17 S4 -","- C32 H68 N4 Ni4 O34 S8 -","2","1","","Pacifico, Jessica; Stoeckli-Evans, Helen","(μ-2,2',2'',2'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)bis[aquanickel(II)] heptahydrate","IUCrData","2021","6","12","x211295","","10.1107/S2414314621012955","","","0.71073","MoKα","","0.0569","0.0393","","","0.0891","0.0964","","","","","","1.022","","","","has coordinates,has Fobs","271318","2021-12-10","03:16:32",""
"1565824","3.7924","0.0003","19.8932","0.0018","6.3155","0.0005","90","","91.084","0.006","90","","476.37","0.07","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,3-Thiazole-4-carbonitrile","","- C4 H2 N2 S -","- C4 H2 N2 S -","- C16 H8 N8 S4 -","4","1","HB4395","Fait, Martin J. G.; Spannenberg, Anke; Kondratenko, Evgenii V.; Linke, David","1,3-Thiazole-4-carbonitrile","IUCrData","2021","6","12","x211332","","10.1107/S2414314621013328","","","1.54178","CuKα","","0.0406","0.0379","","","0.0948","0.097","","","","","","1.092","","","","has coordinates,has Fobs","271583","2021-12-22","03:27:13",""
"1565825","6.732","0.0005","7.7574","0.0005","10.6128","0.0008","82.458","0.006","72.596","0.005","65.476","0.005","481.13","0.06","296","2","296.15","","","","","","","","","3","P 1","P 1","1","","Methyl α-<i>l</i>-sorboside monohydrate","","- C7 H16 O7 -","- C7 H16 O7 -","- C14 H32 O14 -","2","2","BV4043","Matsumoto, Mao; Nagayama, Natsumi; Hirose, Ryo; Takeshita, Kei; Ishii, Tomohiko","Methyl α-<small>L</small>-sorboside monohydrate","IUCrData","2021","6","12","x211325","","10.1107/S2414314621013250","","","1.54187","CuKα","","0.0488","0.0478","","","0.1237","0.1249","","","","","","1.128","","","","has coordinates,has Fobs","271584","2021-12-22","03:27:41",""
"1565893","12.4069","0.0017","14.0221","0.0019","16.934","0.002","91.459","0.003","91.205","0.003","90.613","0.003","2944.2","0.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Dichlorido(η^6^-<i>p</i>-cymene)[tris(4-methoxyphenyl)phosphane]ruthenium(II)","","- C31 H35 Cl2 O3 P Ru -","- C31 H35 Cl2 O3 P Ru -","- C124 H140 Cl8 O12 P4 Ru4 -","4","2","TK4072","Davis, Wade L.; Muller, Alfred","Dichlorido(η6-p-cymene)[tris(4-methoxyphenyl)phosphane]ruthenium(II)","IUCrData","2021","6","12","","","10.1107/S2414314621012591","","","0.71073","MoKα","","0.0795","0.0697","","","","0.1809","","","","","","1.092","","","","has coordinates,has Fobs","271677","2022-01-01","05:21:29",""