# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-01T07:50:31+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section E Crystallographic Communications') AND volume = 78 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"2022491","21.507","0.004","21.507","0.004","13.434","0.004","90","","90","","90","","6214","2","100","2","100","2","","","","","","","","5","P -4 b 2","P -4 -2ab","117","","2,2''-({[(1<i>E</i>,1'<i>E</i>)-(Diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]","","- C70 H70 N8 O4 Se2 -","- C70 H70 N8 O4 Se2 -","- C280 H280 N32 O16 Se8 -","4","0.5","ZL5020","Malla, Manzoor Ahmad; Bansal, Ravi; Butcher, Ray J.; Gupta, Sushil K.","Crystal structure, Hirshfeld surface analysis and DFT study of 2,2''-({[(1<i>E</i>,1'<i>E</i>)-(diselanediyl)bis(2,1-phenylene)]bis(methaneylylidene)}bis(azaneylylidene))bis[3',6'-bis(diethylamino)-4a',9a'-dihydrospiro[isoindoline-1,9'-xanthen]-3-one]","Acta Crystallographica Section E","2022","78","1","1","7","10.1107/S2056989021013189","","","0.71073","MoKα","","0.0924","0.0699","","","0.134","0.1416","","","","","","1.082","","","","has coordinates,has disorder,has Fobs","272813","2022-02-06","04:32:03",""
"2022514","23.5976","0.0006","11.8723","0.0003","22.2989","0.0006","90","","90","","90","","6247.2","0.3","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","<i>cyclo</i>-Tetrakis(μ-2-methoxy-6-{[2-(pyridin-2-yl)hydrazin-1-ylidene]methyl}phenolato)tetranickel(II) tetrakis(perchlorate) acetonitrile monosolvate dihydrate","","- C54 H55 Cl4 N13 Ni4 O26 -","- C54 H55 Cl4 N13 Ni4 O26 -","- C216 H220 Cl16 N52 Ni16 O104 -","4","1","YY2002","Patel, R. N.; Patel, S. K.; Patel, A. K.; Patel, N.; Butcher, Ray J.","A tetranuclear nickel(II) complex, [Ni4(L)4](ClO4)4·C2H3N·2H2O, with an asymmetric Ni4O4 open-cubane-like core","Acta Crystallographica Section E Crystallographic Communications","2022","78","2","","","10.1107/S2056989021012408","","","0.71073","MoKα","","0.0705","0.0476","","","0.1121","0.125","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","272054","2022-01-15","02:38:02",""
"2022532","18.4889","0.0014","10.9722","0.0008","19.1517","0.0014","90","","94.035","0.002","90","","3875.6","0.5","105","2","105.32","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(6,6'-{[(Cyclohexane-1,2-diyl)bis(azanediyl)]bis(methylene)}bis(2,4-di-<i>tert</i>-butylphenolato))dioxidomolybdenum(VI) methanol disolvate","","- C38 H64 Mo N2 O6 -","- C38 H64 Mo N2 O6 -","- C152 H256 Mo4 N8 O24 -","4","1","TX2046","Trieu-Tran, Tristhan; Martinez, Stephenie N.; Brannon, Jacob P.; Stieber, S. Chantal E.; John, Alex","Crystal structures of two dioxomolybdenum complexes stabilized by salan ligands featuring phenyl and cyclohexyl backbones","Acta Crystallographica Section E Crystallographic Communications","2022","78","3","","","10.1107/S2056989022000524","","","0.71073","MoKα","","0.0311","0.0278","","","0.0683","0.0702","","","","","","1.066","","","","has coordinates,has Fobs","272410","2022-02-02","02:59:41",""
"2022533","9.601","","12.86","","21.428","","91.44","","91.49","","93.22","","2639.68","","100","2","99.97","","","","","","","","","5","P -1","-P 1","2","","Dioxido{2,2'-[l,2-phenylenebis(iminomethylene)]bis(phenolato)}molybdenum(VI) dimethylformamide disolvate","","- C26 H32 Mo N4 O6 -","- C26 H32 Mo N4 O6 -","- C104 H128 Mo4 N16 O24 -","4","2","","Trieu-Tran, Tristhan; Martinez, Stephenie N.; Brannon, Jacob P.; Stieber, S. Chantal E.; John, Alex","Crystal structures of two dioxomolybdenum complexes stabilized by salan ligands featuring phenyl and cyclohexyl backbones","Acta Crystallographica Section E Crystallographic Communications","2022","78","3","","","10.1107/S2056989022000524","","","0.71073","MoKα","","0.0533","0.0354","","","0.0618","0.0649","","","","","","1.058","","","","has coordinates","272410","2022-02-02","02:59:42",""
"2022579","4.6003","0.0005","6.2969","0.0005","30.726","0.004","90","","90.886","0.009","90","","889.95","0.17","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3,3'-{[(1<i>E</i>,2<i>E</i>)-Ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate)","","- C20 H20 N2 O4 -","- C20 H20 N2 O4 -","- C40 H40 N4 O8 -","2","0.5","ZN2013","Yeşilbağ, Semanur; Çınar, Emine Berrin; Dege, Necmi; Ağar, Erbil; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of dimethyl 3,3′-{[(1E,2E)-ethane-1,2-diylidene]bis(azanylylidene)}bis(4-methylbenzoate)","Acta Crystallographica Section E Crystallographic Communications","2022","78","4","","","10.1107/S2056989022002092","","","0.71073","MoKα","","0.0567","0.0411","","","0.1166","0.1256","","","","","","1.061","","","","has coordinates,has Fobs","273205","2022-03-02","03:04:36",""
"2022598","9.3699","0.0002","15.3897","0.0004","16.0267","0.0004","92.6869","0.0009","105.154","0.0008","100.015","0.0007","2186.3","0.09","296","","296","","","","","","","","","8","P -1","-P 1","2","","<i>cis</i>-Aqua[2,6-bis(1,8-naphthyridin-2-yl)pyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''](thiocyanato-κ<i>N</i>)(triphenylphosphine-κ<i>P</i>)ruthenium(II) hexafluoridophosphate–acetone–water (1/0.5/1)","","- C41.5 H35 F6 N6 O2.5 P2 Ru S -","- C41.5 H31 F6 N6 O2.5 P2 Ru S -","- C83 H62 F12 N12 O5 P4 Ru2 S2 -","2","1","WM5641","Takase, Tsugiko; Yamanaka, Takashi; Tamura, Chihiro; Oyama, Dai","Isolation and structural comparison of RuII-dnp complexes [dnp = 2,6-bis(1,8-naphthyridin-2-yl)pyridine] with axially or equatorially coordinating NCS ligands","Acta Crystallographica Section E Crystallographic Communications","2022","78","6","","","10.1107/S2056989022004443","","","0.71075","MoKα","","0.0596","0.05","","","0.1589","0.1689","","","","","","1.079","","","","has coordinates,has disorder,has Fobs","275187","2022-05-07","01:47:00",""
"2022599","12.6556","0.001","14.0986","0.0007","17.4421","0.0014","90","","108.535","0.003","90","","2950.7","0.4","93","","93","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>trans</i>-[2,6-Bis(1,8-naphthyridin-2-yl)pyridine-κ^3^'<i>N</i>,<i>N</i>',<i>N</i>'']bis(pyridine-κ<i>N</i>)(thiocyanato-κ<i>N</i>)ruthenium(II) thiocyanate","","- C33 H23 N9 Ru S2 -","- C33 H23 N9 Ru S2 -","- C132 H92 N36 Ru4 S8 -","4","1","WM5641","Takase, Tsugiko; Yamanaka, Takashi; Tamura, Chihiro; Oyama, Dai","Isolation and structural comparison of RuII-dnp complexes [dnp = 2,6-bis(1,8-naphthyridin-2-yl)pyridine] with axially or equatorially coordinating NCS ligands","Acta Crystallographica Section E Crystallographic Communications","2022","78","6","","","10.1107/S2056989022004443","","","0.71075","MoKα","","0.0414","0.036","","","0.0871","0.0907","","","","","","1.103","","","","has coordinates,has Fobs","275187","2022-05-07","01:47:03",""
"2022629","15.58979","0.00016","10.33883","0.0001","9.91195","0.00009","90","","90","","90","","1597.61","0.03","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","","2-(4-Bromophenyl)-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonitrile","","- C19 H13 Br N2 O -","- C19 H13 Br N2 O -","- C76 H52 Br4 N8 O4 -","4","1","VM2267","Naghiyev, Farid N.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 2-(4-bromophenyl)-4-methyl-6-oxo-1-phenyl-1,6-dihydropyridine-3-carbonitrile","Acta Crystallographica Section E Crystallographic Communications","2022","78","8","","","10.1107/S2056989022006466","","","1.54178","CuKα","","0.0371","0.037","","","0.099","0.0991","","","","","","1.049","","","","has coordinates,has Fobs","276585","2022-07-06","01:50:45",""
"2022660","11.205","0.019","6.687","0.011","8.373","0.015","90","","90","","90","","627.4","1.9","100","2","100","2","","","","","","","","3","P n m a","-P 2ac 2n","62","Compound 1 (s20_07)","1,3,5-Trimethyl-1<i>H</i>-pyrazole","","- C6 H10 N2 -","- C6 H10 N2 -","- C24 H40 N8 -","4","0.5","DJ2050","van Terwingen, Steven; Englert, Ulli","Trimethylpyrazole: a simple heterocycle reflecting Kitaigorodskii's packing principle","Acta Crystallographica Section E Crystallographic Communications","2022","78","10","","","10.1107/S205698902200860X","","","0.71073","MoKα","","0.0907","0.0467","","","0.1095","0.1192","","","","","","0.873","","","","has coordinates,has Fobs","277611","2022-09-03","02:01:49",""
"2022678","9.935","0.0003","17.5133","0.0007","21.4662","0.0008","90","","90","","90","","3735","0.2","90","0.2","90","0.2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","<i>N</i>-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfanyl)-1<i>H</i>-pyrazol-5-yl}-2,2,2-trifluoroacetamide","","- C15 H8 Cl2 F6 N4 O S -","- C15 H8 Cl2 F6 N4 O S -","- C120 H64 Cl16 F48 N32 O8 S8 -","8","1","TX2059","Priyanka, Prabhakar; Jayanna, Bidarur K.; Sunil Kumar, Yelekere C.; Shreenivas, Mellekatte T.; Srinivasa, Gejjelegere R.; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean","Synthesis, spectroscopic and crystal structure studies of N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfanyl)-1H-pyrazol-5-yl}-2,2,2-trifluoroacetamide","Acta Crystallographica Section E Crystallographic Communications","2022","78","11","","","10.1107/S2056989022009653","","","0.71073","MoKα","","0.0292","0.0257","","","0.0626","0.0644","","","","","","1.043","","","","has coordinates,has Fobs","278354","2022-10-05","01:57:24",""
"2022691","14.7026","0.0004","8.5449","0.0002","16.9929","0.0004","90","","92.8","0.002","90","","2132.31","0.09","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3,5-Dicarboxyanilinium nitrate monohydrate","","- C8 H10 N2 O8 -","- C8 H10 N2 O8 -","- C64 H80 N16 O64 -","8","2","ZV2018","Boutebdja, Mehdi; Benarous, Nesrine; Boulkedid, Ahlem Linda; Lehleh, Asma; Beghidja, Adel","A new (monohydrate) form of 3,5-dicarboxyanilinium nitrate: crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section E Crystallographic Communications","2022","78","12","","","10.1107/S2056989022010167","","","0.71073","MoKα","","0.0667","0.0477","","","0.1279","0.1423","","","","","","1.018","","","","has coordinates,has Fobs","278897","2022-11-01","12:23:35",""
"2022692","13.0128","0.0002","27.1423","0.0004","13.9114","0.0003","90","","109.485","0.002","90","","4632.07","0.15","130","2","130","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>closo</i>-9-[4-(Dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)","","- C22 H29 B10 N -","- C22 H29 B10 N -","- C176 H232 B80 N8 -","8","2","JQ2023","Milewski, Max; Caminade, Anne-Marie; Hey-Hawkins, Evamarie; Lönnecke, Peter","Pitfalls of a structure determination: The structure of closo-9-[4-(dibenzylamino)phenyl]-1,2-dicarbadodecaborane(12)","Acta Crystallographica Section E Crystallographic Communications","2022","78","12","","","10.1107/S205698902201043X","","","0.71073","MoKα","","0.0968","0.0562","","","0.1358","0.1597","","","","","","1.018","","","","has coordinates,has Fobs","279133","2022-11-09","03:04:26",""
"2243944","6.8913","0.0005","7.6898","0.0005","19.7527","0.0014","90","","90","","90","","1046.75","0.13","123","2","123","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","(<i>R</i>)-Baclofen","(<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid","","- C10 H12 Cl N O2 -","- C10 H12 Cl N O2 -","- C40 H48 Cl4 N4 O8 -","4","1","YZ2013","Belov, Feodor; Villinger, Alexander; von Langermann, Jan","(<i>R</i>)-Baclofen [(<i>R</i>)-4-amino-3-(4-chlorophenyl)butanoic acid]","Acta Crystallographica Section E","2022","78","1","33","35","10.1107/S2056989021012809","","","0.71073","MoKα","","0.0405","0.0334","","","0.0787","0.0817","","","","","","1.072","","","","has coordinates,has Fobs","272814","2022-02-06","04:34:17",""
"2243945","8.6382","0.0003","9.8182","0.0003","12.1922","0.0004","77.2839","0.0012","85.1708","0.0011","74.7224","0.001","972.65","0.06","223","2","223","2","","","","","","","","5","P -1","-P 1","2","(<i>E</i>)-2-Benzyl-1,3-diphenylisothiouronium iodide","<i>N</i>-[(Benzylsulfanyl)(phenylamino)methylidene]anilinium iodide","","- C20 H19 I N2 S -","- C20 H19 I N2 S -","- C40 H38 I2 N4 S2 -","2","1","HB7997","Kang, Sungmin; Kim, Taek Hyeon; Kwak, Chee-Hun","Synthesis and crystal structure of (<i>E</i>)-2-benzyl-1,3-diphenylisothiouronium iodide","Acta Crystallographica Section E","2022","78","1","51","53","10.1107/S2056989021013086","","","0.71073","MoKα","","0.0271","0.0253","","","0.0612","0.0625","","","","","","1.092","","","","has coordinates,has Fobs","272815","2022-02-06","04:35:05",""
"2243946","11.7685","0.0003","16.3641","0.0003","16.3798","0.0003","90","","110.646","0.002","90","","2951.85","0.11","566","2","566","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3-Methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide","","- C16 H13 N3 O S -","- C16 H13 N3 O S -","- C128 H104 N24 O8 S8 -","8","2","WM5629","Pirnazarova, Nasiba; Yakubov, Ubaydullo; Allabergenova, Sevara; Tojiboev, Akmaljon; Turgunov, Kambarali; Elmuradov, Burkhon","Crystal structure and Hirshfeld surface analysis of 3-methyl-4-oxo-<i>N</i>-phenyl-3,4-dihydroquinazoline-2-carbothioamide","Acta Crystallographica Section E","2022","78","1","47","50","10.1107/S2056989021013116","","","1.54184","CuKα","","0.0496","0.0424","","","0.1153","0.1209","","","","","","1.057","","","","has coordinates,has Fobs","272817","2022-02-06","04:36:16",""
"2243947","8.2422","0.0003","8.3075","0.0004","8.294","0.0004","94.149","0.002","103.012","0.001","104.909","0.001","529.55","0.04","100","","100","","","","","","","","","4","P -1","-P 1","2","","Bis(4,5-dihydrofuran-2-yl)dimethylsilane","","- C10 H16 O2 Si -","- C10 H16 O2 Si -","- C20 H32 O4 Si2 -","2","1","VM2257","Schmidt, Annika; Krupp, Anna; Barth, Eva Rebecca; Strohmann, Carsten","Crystal structures and Hirshfeld surface analyses of bis(4,5-dihydrofuran-2-yl)dimethylsilane and (4,5-dihydrofuran-2-yl)(methyl)diphenylsilane","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021012548","","x-ray","0.71073","MoKα","","0.0291","0.0257","","","0.0858","0.0889","","","","","","1.063","","","","has coordinates,has Fobs","271437","2021-12-15","03:08:07",""
"2243948","8.7737","0.0004","9.1715","0.0004","9.813","0.0004","102.219","0.002","90.613","0.002","110.28","0.002","720.85","0.06","100","","100","","","","","","","","","4","P -1","-P 1","2","","(4,5-Dihydrofuran-2-yl)(methyl)diphenylsilane","","- C17 H18 O Si -","- C17 H18 O Si -","- C34 H36 O2 Si2 -","2","1","","Schmidt, Annika; Krupp, Anna; Barth, Eva Rebecca; Strohmann, Carsten","Crystal structures and Hirshfeld surface analyses of bis(4,5-dihydrofuran-2-yl)dimethylsilane and (4,5-dihydrofuran-2-yl)(methyl)diphenylsilane","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021012548","","x-ray","0.71073","MoKα","","0.0497","0.0398","","","0.0964","0.1049","","","","","","1.062","","","","has coordinates,has Fobs","271437","2021-12-15","03:08:08",""
"2243949","17.3298","0.0008","14.1856","0.0007","6.5857","0.0003","90","","90","","90","","1618.99","0.13","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","3-(Hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one","","- C19 H21 N O2 -","- C19 H21 N O2 -","- C76 H84 N4 O8 -","4","1","YK2159","Gümüş, Mustafa Kemal; Kansiz, Sevgi; Tulemisova, Gulzhamal Bagitovna; Dege, Necmi; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of 3-(hydroxymethyl)-3-methyl-2,6-diphenylpiperidin-4-one","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021012640","","","0.71073","MoKα","","0.0617","0.0414","","","0.0898","0.0964","","","","","","1.014","","","","has coordinates,has Fobs","271438","2021-12-15","03:08:39",""
"2243950","5.6987","0.0013","8.311","0.002","8.453","0.002","90","","106.954","0.009","90","","382.95","0.16","100","","100","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylethanediamine","<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetramethylethane-1,2-diamine","","- C6 H16 N2 -","- C6 H16 N2 -","- C12 H32 N4 -","2","0.5","HB8002","Schrimpf, Tobias; Otte, Felix; Strohmann, Carsten","Crystal structure of <i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethanediamine","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021012457","","x-ray","0.71073","MoKα","","0.0482","0.038","","","0.103","0.1097","","","","","","1.049","","","","has coordinates,has Fobs","271439","2021-12-15","03:09:01",""
"2243951","11.8528","0.0011","10.9022","0.001","24.927","0.002","90","","93.057","0.002","90","","3216.5","0.5","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","[(1,2,3,4-η)-Anthracene]tris(2,6-dimethylphenyl isocyanide)iron","","- C41 H37 Fe N3 -","- C41 H37 Fe N3 -","- C164 H148 Fe4 N12 -","4","1","YZ2014","Brennessel, William W.; Ellis, John E.","Crystal structures of two novel iron isocyanides from the reaction of 2,6-dimethylphenyl isocyanide, CNXyl, with bis(anthracene)ferrate({-}1)","Acta Crystallographica Section E","2022","78","1","","","10.1107/S205698902101313X","","","0.71073","MoKα","","0.0968","0.0597","","","0.1089","0.1202","","","","","","1.05","","","","has coordinates,has Fobs","271492","2021-12-17","02:58:31",""
"2243952","13.8912","0.001","15.4941","0.0011","19.7902","0.0014","85.342","0.003","74.001","0.003","70.884","0.003","3868.5","0.5","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","{5,6-Bis(2,6-dimethylanilino)-3-(2,6-dimethylphenyl)-1,2,7-tris[(2,6-dimethylphenyl)imino]-3-azoniahept-3-ene-1,4,7-triido}tris(2,6-dimethylphenyl isocyanide)iron tetrahydrofuran disolvate","","- C89 H99 Fe N9 O2 -","- C89 H99 Fe N9 O2 -","- C178 H198 Fe2 N18 O4 -","2","1","YZ2014","Brennessel, William W.; Ellis, John E.","Crystal structures of two novel iron isocyanides from the reaction of 2,6-dimethylphenyl isocyanide, CNXyl, with bis(anthracene)ferrate({-}1)","Acta Crystallographica Section E","2022","78","1","","","10.1107/S205698902101313X","","","0.71073","MoKα","","0.0842","0.0513","","","0.119","0.1357","","","","","","1.016","","","","has coordinates,has disorder,has Fobs","271492","2021-12-17","02:58:32",""
"2243953","10.784","0.003","9.754","0.003","21.783","0.007","90","","91.864","0.004","90","","2290.1","1.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(7-Methylindolin-1-ido-κ<i>N</i>)(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)potassium","","- C21 H32 K N O6 -","- C21 H32 K N O6 -","- C84 H128 K4 N4 O24 -","4","1","YZ2014","Brennessel, William W.; Ellis, John E.","Crystal structures of two novel iron isocyanides from the reaction of 2,6-dimethylphenyl isocyanide, CNXyl, with bis(anthracene)ferrate({-}1)","Acta Crystallographica Section E","2022","78","1","","","10.1107/S205698902101313X","","","0.71073","MoKα","","0.0866","0.0586","","","0.149","0.1698","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","271492","2021-12-17","02:58:32",""
"2243954","10.6287","0.0005","12.374","0.0004","17.5419","0.0007","90","","92.836","0.003","90","","2304.28","0.16","170","","170","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","3-[(2-Carboxyphenylamino)methylidene]pentane-2,4-dione","2-[(2-Acetyl-3-oxobut-1-en-1-yl)amino]benzoic acid","","- C13 H13 N O4 -","- C13 H13 N O4 -","- C104 H104 N8 O32 -","8","1","WM5628","Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt","Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and <i>o</i>-, <i>m</i>- and <i>p</i>-aminobenzoic acid","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021013050","","","0.71073","MoKα","","0.0507","0.0463","","","0.1209","0.1268","","","","","","1.06","","","","has coordinates,has Fobs","271493","2021-12-17","02:59:23",""
"2243955","11.488","0.0004","6.4726","0.0003","15.2012","0.0005","90","","90","","90","","1130.32","0.08","170","","170","","","","","","","","","4","P n m a","-P 2ac 2n","62","3-[(3-Carboxyphenylamino)methylidene]pentane-2,4-dione","3-[(2-Acetyl-3-oxobut-1-en-1-yl)amino]benzoic acid","","- C13 H13 N O4 -","- C13 H13 N O4 -","- C52 H52 N4 O16 -","4","0.5","","Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt","Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and <i>o</i>-, <i>m</i>- and <i>p</i>-aminobenzoic acid","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021013050","","","0.71073","MoKα","","0.0546","0.044","","","0.1169","0.1277","","","","","","1.083","","","","has coordinates,has Fobs","271493","2021-12-17","02:59:24",""
"2243956","10.8649","0.0006","10.6185","0.0005","11.3616","0.0006","90","","118.422","0.004","90","","1152.78","0.11","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3-[(4-Carboxyphenylamino)methylidene]pentane-2,4-dione","4-[(2-Acetyl-3-oxobut-1-en-1-yl)amino]benzoic acid","","- C13 H13 N O4 -","- C13 H13 N O4 -","- C52 H52 N4 O16 -","4","1","","Halz, Jan Henrik; Hentsch, Andreas; Wagner, Christoph; Merzweiler, Kurt","Synthesis and crystal structures of three Schiff bases derived from 3-formylacetylacetone and <i>o</i>-, <i>m</i>- and <i>p</i>-aminobenzoic acid","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021013050","","","0.71073","MoKα","","0.0553","0.0447","","","0.1187","0.1294","","","","","","1.06","","","","has coordinates,has Fobs","271493","2021-12-17","02:59:24",""
"2243957","14.4934","0.0005","5.8247","0.0002","9.7836","0.0003","90","","90.87","0.002","90","","825.83","0.05","100.15","","100.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-(Perfluorophenyl)acetamide","2-(2,3,4,5,6-Pentafluorophenyl)acetamide","","- C8 H4 F5 N O -","- C8 H4 F5 N O -","- C32 H16 F20 N4 O4 -","4","1","ZV2012","Novikov, Anton P.; Bezdomnikov, Alexey A.; Grigoriev, Mikhail S.; German, Konstantin E.","Synthesis, crystal structure and Hirshfeld surface analysis of 2-(perfluorophenyl)acetamide in comparison with some related compounds","Acta Crystallographica Section E","2022","78","1","80","83","10.1107/S2056989021013359","","","0.71073","MoKα","","0.051","0.0362","","","0.0923","0.1014","","","","","","1.015","","","","has coordinates,has Fobs","272816","2022-02-06","04:35:38",""
"2243958","5.4676","0.0003","5.4676","0.0003","3.10837","0.00016","90","","90","","120","","80.474","0.007","293","2","298","2","","","","","","","synthesised by authors, see text","3","P 6/m m m","-P 6 2","191","","Praseodymium trirhodium diboride","","- B2 Pr Rh3 -","- B2 Pr Rh3 -","- B2 Pr Rh3 -","1","0.0416667","WM5627","Tokuda, Makoto; Yubuta, Kunio; Shishido, Toetsu; Sugiyama, Kazumasa","Redetermination of the crystal structures of rare-earth trirhodium diboride <i>RE</i>Rh~3~B~2~ (<i>RE</i> = Pr, Nd and Sm) from single-crystal X-ray data","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021013311","","","0.71073","MoKα","","0.0185","0.0182","","","0.0525","0.0526","","","","","","1.214","","","","has coordinates,has Fobs","271579","2021-12-22","03:13:16",""
"2243959","5.4527","0.0002","5.4527","0.0002","3.11066","0.00013","90","","90","","120","","80.095","0.005","293","2","298","2","","","","","","","synthesised by authors, see text","3","P 6/m m m","-P 6 2","191","","Neodymium trirhodium diboride","","- B2 Nd Rh3 -","- B2 Nd Rh3 -","- B2 Nd Rh3 -","1","0.0416667","WM5627","Tokuda, Makoto; Yubuta, Kunio; Shishido, Toetsu; Sugiyama, Kazumasa","Redetermination of the crystal structures of rare-earth trirhodium diboride <i>RE</i>Rh~3~B~2~ (<i>RE</i> = Pr, Nd and Sm) from single-crystal X-ray data","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021013311","","","0.71073","MoKα","","0.0125","0.0121","","","0.0314","0.0315","","","","","","1.147","","","","has coordinates,has Fobs","271579","2021-12-22","03:13:17",""
"2243960","5.4438","0.0002","5.4438","0.0002","3.11901","0.00012","90","","90","","120","","80.048","0.005","293","2","298","2","","","","","","","synthesised by authors, see text","3","P 6/m m m","-P 6 2","191","","Samarium trirhodium diboride","","- B2 Rh3 Sm -","- B2 Rh3 Sm -","- B2 Rh3 Sm -","1","0.0416667","WM5627","Tokuda, Makoto; Yubuta, Kunio; Shishido, Toetsu; Sugiyama, Kazumasa","Redetermination of the crystal structures of rare-earth trirhodium diboride <i>RE</i>Rh~3~B~2~ (<i>RE</i> = Pr, Nd and Sm) from single-crystal X-ray data","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021013311","","","0.71073","MoKα","","0.0128","0.0122","","","0.0317","0.0318","","","","","","1.13","","","","has coordinates,has Fobs","271579","2021-12-22","03:13:17",""
"2243961","24.0667","0.0004","8.8282","0.0001","18.891","0.0003","90","","125.619","0.002","90","","3262.76","0.12","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(1,3-dicyclohexylthiourea-κ<i>S</i>)bis(isothiocyanato-κ<i>N</i>)cobalt(II)","","- C28 H48 Co N6 S4 -","- C28 H48 Co N6 S4 -","- C112 H192 Co4 N24 S16 -","4","0.5","ZQ2269","Krebs, Christoph; Jess, Inke; Näther, Christian","Synthesis, crystal structure and thermal properties of bis(1,3-dicyclohexylthiourea-κ<i>S</i>)bis(isothiocyanato-κ<i>N</i>)cobalt(II)","Acta Crystallographica Section E","2022","78","1","","","10.1107/S205698902101327X","","x-ray","1.54184","CuKα","","0.0348","0.0345","","","0.0956","0.0958","","","","","","1.048","","","","has coordinates,has Fobs","271580","2021-12-22","03:14:00",""
"2243962","4.7339","0.001","18.406","0.004","11.88","0.002","90","","98.47","0.03","90","","1023.8","0.4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","6,6'-((1<i>E</i>,1'<i>E</i>)-{[1,4-Phenylenebis(methylene)]bis(azanylylidene)}bis(methaneylylidene))bis(2-methoxyphenol)","","- C24 H24 N2 O4 -","- C24 H24 N2 O4 -","- C48 H48 N4 O8 -","2","0.5","JQ2011","Kansiz, Sevgi; Yesilbag, Semanur; Dege, Necmi; Saif, Eiad; Agar, Erbil","Crystal structure and Hirshfeld surface analysis of 6,6'-((1<i>E</i>,1'<i>E</i>)-{[1,4-phenylenebis(methylene)]bis(azanylylidene)}bis(methaneylylidene))bis(2-methoxyphenol)","Acta Crystallographica Section E","2022","78","1","","","10.1107/S2056989021013347","","","0.71073","MoKα","","0.0609","0.037","","","0.0847","0.0924","","","","","","1.008","","","","has coordinates,has Fobs","271581","2021-12-22","03:14:39",""
"2243963","8.1864","0.0004","9.2061","0.0005","27.7903","0.0018","90","","90","","90","","2094.4","0.2","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Diethyl 2,2'-({[(1<i>E</i>,1'<i>E</i>)-(hydrazine-1,2-diylidene)bis(methanylylidene)]bis(4,1-phenylene)}bis(oxy))diacetate","","- C22 H24 N2 O6 -","- C22 H24 N2 O6 -","- C88 H96 N8 O24 -","4","1","ZN2012","Daoui, Said; Kansiz, Sevgi; Aktas, Feyzi Alkim; Dege, Necmi; Saif, Eiad; Benchat, Noureddine; Karrouchi, Khalid","Crystal structure and molecular docking study of diethyl 2,2'-({[(1<i>E</i>,1'<i>E</i>)-(hydrazine-1,2-diylidene)bis(methanylylidene)]bis(4,1-phenylene)}bis(oxy))diacetate","Acta Crystallographica Section E","2022","78","1","88","91","10.1107/S205698902101344X","","","0.71073","MoKα","","0.113","0.0729","","","0.2199","0.2455","","","","","","1.005","","","","has coordinates,has Fobs","271616","2021-12-24","02:59:05",""
"2243964","8.2449","0.0004","9.1248","0.0004","12.1825","0.0006","101.53","0.002","102.729","0.003","109.2","0.002","806.53","0.07","100.1","","100.1","","","","","","","","","4","P -1","-P 1","2","","3,3'-([1,1':4',1''-Terphenyl]-2,2''-diyl)bis(2,2,4,4-tetramethylpentan-3-ol) dichloromethane monosolvate","","- C37 H52 Cl2 O2 -","- C37 H52 Cl2 O2 -","- C37 H52 Cl2 O2 -","1","0.5","JY2014","Kurup, Sudheer S.; Nasser, Sandra; Ward, Cassandra L.; Groysman, Stanislav","Synthesis and structure of a new bulky bis(alkoxide) ligand on a terphenyl platform","Acta Crystallographica Section E","2022","78","1","92","96","10.1107/S2056989021013438","","","0.71073","MoKα","","0.0698","0.0513","","","0.1246","0.1357","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","271617","2021-12-24","02:59:29",""
"2243965","5.4384","0.0001","8.8298","0.0002","10.0744","0.0002","102.501","0.002","96.764","0.002","91.415","0.002","468.387","0.017","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","2,2,2-Trifluoro-1-(7-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)ethan-1-one","","- C10 H7 F3 N2 O -","- C10 H7 F3 N2 O -","- C20 H14 F6 N4 O2 -","2","1","YK2161","Guseinov, Firudin I.; Kobrakov, Konstantin I.; Ugrak, Bogdan I.; Atioğlu, Zeliha; Akkurt, Mehmet; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of 2,2,2-trifluoro-1-(7-methylimidazo[1,2-<i>a</i>]pyridin-3-yl)ethan-1-one","Acta Crystallographica Section E","2022","78","1","12","17","10.1107/S2056989021012676","","x-ray","1.54184","CuKα","","0.0378","0.0371","","","0.1044","0.1052","","","","","","1.085","","","","has coordinates,has Fobs","271670","2022-01-01","04:52:08",""
"2243966","23.5167","0.0019","16.1492","0.0014","24.0414","0.0018","90","","90","","90","","9130.3","1.3","193","2","193","2","","","","","","","","9","P b c a","-P 2ac 2ab","61","","Bis{2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolato}palladium(II) bis(hexafluoridoantimonate) dichloromethane monosolvate)","","- C33 H44 Cl2 F12 N2 P2 Pd2 S2 Sb2 -","- C33 H44 Cl2 F12 N2 P2 Pd2 S2 Sb2 -","- C264 H352 Cl16 F96 N16 P16 Pd16 S16 Sb16 -","8","1","ZQ2270","Clerc, Arnaud; Saffon-Merceron, Nathalie; Monot, Julien; Martin Vaca, Blanca; Bourissou, Didier","Crystal structure of a dicationic Pd^II^ dimer containing a 2-[(diisopropylphosphanyl)methyl]quinoline-8-thiolate pincer ligand","Acta Crystallographica Section E","2022","78","1","18","22","10.1107/S2056989021012561","","","0.71073","MoKα","","0.0959","0.0458","","","0.0928","0.1132","","","","","","1.012","","","","has coordinates,has disorder,has Fobs","271671","2022-01-01","04:53:22",""
"2243967","7.3514","0.0004","11.5539","0.0007","41.397","0.003","90","","90","","90","","3516.2","0.4","296","2","296","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","6-((<i>E</i>)-2-{4-[2-(4-Chlorophenyl)-2-oxoethoxy]phenyl}ethenyl)-4,5-dihydropyridazin-3(2<i>H</i>)-one","","- C20 H17 Cl N2 O3 -","- C20 H17 Cl N2 O3 -","- C160 H136 Cl8 N16 O24 -","8","1","YK2160","Daoui, Said; Muwafaq, Israa; Çınar, Emine Berrin; Abudunia, Abdulmalik; Dege, Necmi; Benchat, Noureddine; Karrouchi, Khalid","Crystal structure and Hirshfeld surface analysis of 6-((<i>E</i>)-2-{4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl}ethenyl)-4,5-dihydropyridazin-3(2<i>H</i>)-one","Acta Crystallographica Section E","2022","78","1","8","11","10.1107/S205698902101238X","","","0.71073","MoKα","","0.1208","0.0602","","","0.1066","0.1276","","","","","","0.993","","","","has coordinates,has Fobs","271672","2022-01-01","04:54:41",""
"2243996","7.7687","0.0017","12.099","0.005","12.572","0.002","85.843","0.013","81.208","0.008","83.107","0.016","1157.6","0.6","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Tetrakis(μ-4-trifluoromethylbenzoato-κ^2^<i>O</i>:<i>O</i>')dimolybdenum(II) 0.762-pentane 0.238-tetrahydrofuran solvate","","- C44.76 H43.05 F12 Mo2 O10.24 -","- C44.762 H43.048 F12 Mo2 O10.238 -","- C44.762 H43.048 F12 Mo2 O10.238 -","1","0.5","MW2183","Aigeldinger, Elisabeth; Brandao, Lilliana; Powell, Troy; Hartnett, Alaina C.; Sun, Rui; Dogutan, Dilek K.; Zheng, Shao-Liang","Crystal structure of a trifluoromethyl benzoato quadruple-bonded dimolybdenum complex","Acta Crystallographica Section E","2022","78","2","","","10.1107/S205698902200010X","","","0.71073","MoKα","","0.032","0.0284","","","0.0621","0.064","","","","","","1.117","","","","has coordinates,has disorder,has Fobs","271957","2022-01-08","02:46:08",""
"2243997","8.8579","0.0005","10.5336","0.0006","11.0893","0.0006","62.282","0.002","75.437","0.002","88.241","0.002","882.03","0.09","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Dimethyl 3-(3-bromophenyl)-6-methyl-7-oxo-3,5,6,7-tetrahydropyrazolo[1,2-<i>a</i>]pyrazole-1,2-dicarboxylate","","- C17 H17 Br N2 O5 -","- C17 H17 Br N2 O5 -","- C34 H34 Br2 N4 O10 -","2","1","HB8006","El Ajlaoui, Rahhal; Hakmaoui, Yassine; Rakib, El Mostapha; Ketatni, El Mostafa; Saadi, Mohamed; El Ammari, Lahcen","Synthesis, crystal structure and Hirshfeld surface analysis of dimethyl 3-(3-bromophenyl)-6-methyl-7-oxo-3,5,6,7-tetrahydropyrazolo[1,2-<i>a</i>]pyrazole-1,2-dicarboxylate","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989021013621","","","0.71073","MoKα","","0.0355","0.0274","","","0.0738","0.0781","","","","","","1.036","","","","has coordinates,has Fobs","271958","2022-01-08","02:46:38",""
"2243998","5.9685","0.0004","11.058","0.0009","26.215","0.002","90","","90","","90","","1730.2","0.2","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(<i>Z</i>)-4-{[4-(3-Methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid","","- C18 H18 N2 O3 S -","- C18 H18 N2 O3 S -","- C72 H72 N8 O12 S4 -","4","1","JQ2012","Simsek, Okan; Dincer, Muharrem; Dege, Necmi; Saif, Eiad; Yilmaz, Ibrahim; Cukurovali, Alaaddin","Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-4-{[4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl]amino}-4-oxobut-2-enoic acid","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000032","","","0.71073","MoKα","","0.0536","0.0446","","","0.108","0.1126","","","","","","0.972","","","","has coordinates,has Fobs","271959","2022-01-08","02:47:05",""
"2243999","47.641","0.003","10.1522","0.0007","7.8747","0.0006","90","","97.091","0.004","90","","3779.6","0.5","92","2","92","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-Ferrocenylundecane-1,11-diol","","- C21 H32 Fe O2 -","- C21 H32 Fe O2 -","- C168 H256 Fe8 O16 -","8","1","HB8007","McAdam, C. John; Simpson, Jim","Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol","Acta Crystallographica Section E","2022","78","2","","","10.1107/S205698902101358X","","","0.71073","MoKα","","0.0452","0.0374","","","0.1006","0.1056","","","","","","1.062","","","","has coordinates,has Fobs","271960","2022-01-08","02:47:32",""
"2244000","8.4627","0.0008","12.8187","0.0011","10.3926","0.0009","90","","107.033","0.003","90","","1077.95","0.17","100.01","","100.01","","","","","","","","","6","P 1 21 1","P 2yb","4","","1-[(Benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate","","- C19 H35 N O4 S Si -","- C19 H35 N O4 S Si -","- C38 H70 N2 O8 S2 Si2 -","2","1","HB8003","Kirchhoff, Jan-Lukas; Koller, Stephan G.; Louven, Kathrin; Strohmann, Carsten","Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate","Acta Crystallographica Section E","2022","78","2","","","10.1107/S205698902101361X","","x-ray","0.71073","MoKα","","0.0245","0.024","","","0.0647","0.0651","","","","","","1.051","","","","has coordinates,has Fobs","271963","2022-01-08","02:47:59",""
"2244001","6.7723","0.0006","7.1806","0.0005","20.542","0.002","90","","90","","90","","998.94","0.15","100","","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(<i>S</i>)-<i>N</i>-Methyl-1-phenylethan-1-aminium chloride","","- C9 H14 Cl N -","- C9 H14 Cl N -","- C36 H56 Cl4 N4 -","4","1","DX2041","Kirchhoff, Jan-Lukas; Brieger, Lukas; Strohmann, Carsten","Crystal structure and Hirshfeld surface analysis of (<i>S</i>)-<i>N</i>-methyl-1-phenylethan-1-aminium chloride","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989021013645","","","0.71073","MoKα","","0.0114","0.011","","","0.0242","0.0244","","","","","","1.1409","","","","has coordinates","271964","2022-01-08","02:48:30",""
"2244002","8.4389","0.0006","8.8929","0.0007","9.7293","0.0008","91.315","0.003","106.113","0.002","97.158","0.0017","694.73","0.09","298","","298","","","","","","","","Commercial","6","P -1","-P 1","2","(<i>RS</i>)-Trichlormethiazide","(<i>RS</i>)-6-Chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2<i>H</i>-1λ^6^,2,4-benzothiadiazine-7-sulfonamide","","- C8 H8 Cl3 N3 O4 S2 -","- C8 H8 Cl3 N3 O4 S2 -","- C16 H16 Cl6 N6 O8 S4 -","2","1","","Toro, Robert A.; Dugarte-Dugarte, Analio; van de Streek, Jacco; Henao, José Antonio; Delgado, José Miguel; Díaz de Delgado, Graciela","Crystal structure from X-ray powder diffraction data, DFT-D calculation, Hirshfeld surface analysis, and energy frameworks of (<i>RS</i>)-trichlormethiazide","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989021013633","powder diffraction","","1.5418","CuKα~1~","","","","","","","","","","2.704","","","","","","","has coordinates,has Fobs","271965","2022-01-08","02:49:01",""
"2244003","11.036","0.0018","10.1005","0.0016","19.291","0.003","90","","90","","90","","2150.4","0.6","120","","120","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","2-Amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate","","- C7 H16 Cl N3 O S -","- C7 H16 Cl N3 O S -","- C56 H128 Cl8 N24 O8 S8 -","8","1","HB8000","Kayukova, Lyudmila A.; Yergaliyeva, Elmira M.; Vologzhanina, Anna V.","Redetermination of the structure of 2-amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000111","","","0.71073","MoKα","","0.0468","0.0302","","","0.0834","0.0874","","","","","","1.062","","","","has coordinates,has Fobs","272001","2022-01-12","02:51:55",""
"2244004","11.0924","0.0004","10.1898","0.0004","19.6434","0.0008","90","","90","","90","","2220.28","0.15","295","0.2","295","0.2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","2-Amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate","","- C7 H16 Cl N3 O S -","- C7 H16 Cl N3 O S -","- C56 H128 Cl8 N24 O8 S8 -","8","1","","Kayukova, Lyudmila A.; Yergaliyeva, Elmira M.; Vologzhanina, Anna V.","Redetermination of the structure of 2-amino-8-thia-1,5-diazaspiro[4,5]dec-1-en-5-ium chloride monohydrate","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000111","","","0.71073","MoKα","","0.0686","0.0476","","","0.1118","0.1239","","","","","","1.052","","","","has coordinates,has Fobs","272001","2022-01-12","02:51:59",""
"2244005","6.6211","0.0016","11.891","0.003","12.389","0.003","116.32","0.005","98.878","0.005","98.39","0.005","838.1","0.4","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Bis(piperazine-1,4-diium)-3,5-dinitro-2-oxidobenzoate–piperazine (1/1)","","- C13 H21 N5 O8 -","- C13 H21 N5 O8 -","- C26 H42 N10 O16 -","2","1","","Subha, Veerappan; Seethalakshmi, Thangaraj; Balakrishnan, Thangavelu; Judith Percino, M.; Venkatesan, Perumal","Crystal structure and Hirshfeld surface analysis of the hydrated 2:1 adduct of piperazine-1,4-diium 3,5-dinitro-2-oxidobenzoate and piperazine","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000226","","","0.71073","MoKα","","0.1076","0.0485","","","0.1073","0.1333","","","","","","1.02","","","","has coordinates,has Fobs","272049","2022-01-15","02:34:47",""
"2244006","9.5828","0.0004","8.8467","0.0003","17.64","0.0008","90","","90","","90","","1495.45","0.11","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","MEA-dithiazine","2-(1,3,5-Dithiazinan-5-yl)ethanol","","- C5 H11 N O S2 -","- C5 H11 N O S2 -","- C40 H88 N8 O8 S16 -","8","1","HB8010","Schultheiss, Nate; Holtsclaw, Jeremy; Zeller, Matthias","An orthorhombic polymorph of 2-(1,3,5-dithiazinan-5-yl)ethanol or MEA-dithiazine","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000342","","","0.71073","MoKα","","0.0209","0.0184","","","0.0519","0.0528","","","","","","1.055","","","","has coordinates,has Fobs","272050","2022-01-15","02:35:16",""
"2244007","9.716","0.0011","8.9709","0.001","17.8577","0.0017","90","","90","","90","","1556.5","0.3","296","2","296","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","MEA-dithiazine","2-(1,3,5-Dithiazinan-5-yl)ethanol","","- C5 H11 N O S2 -","- C5 H11 N O S2 -","- C40 H88 N8 O8 S16 -","8","1","HB8010","Schultheiss, Nate; Holtsclaw, Jeremy; Zeller, Matthias","An orthorhombic polymorph of 2-(1,3,5-dithiazinan-5-yl)ethanol or MEA-dithiazine","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000342","","","0.71073","MoKα","","0.0356","0.027","","","0.0694","0.0747","","","","","","1.022","","","","has coordinates,has Fobs","272050","2022-01-15","02:35:17",""
"2244008","8.3063","0.0004","7.5842","0.0004","13.841","0.0007","90","","104.174","0.002","90","","845.39","0.07","296","2","296","2","","","","","","","","4","P 1 21 1","P 2yb","4","<i>N</i>-Acetyl-<i>t</i>-3-methyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidine","1-(3-Methyl-2,6-diphenylpiperidin-1-yl)ethanone","","- C20 H23 N O -","- C20 H23 N O -","- C40 H46 N2 O2 -","2","1","JY2013","Periyannan, P.; Beemarao, M.; Karthik, K .; Ponnuswamy, S.; Ravichandran, K.","Crystal structure, DFT and Hirshfeld surface analysis of <i>N</i>-acetyl-<i>t</i>-3-methyl-<i>r</i>-2,<i>c</i>-6-diphenylpiperidine","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000275","","","0.71073","MoKα","","0.0494","0.0365","","","0.0911","0.101","","","","","","1.029","","","","has coordinates,has Fobs","272051","2022-01-15","02:35:42",""
"2244009","7.2131","0.0002","13.8648","0.0005","53.4532","0.0018","90","","90","","90","","5345.8","0.3","100","","100","","","","","","","","","4","F d d d :2","-F 2uv 2vw","70","","2-(4-Methylphenyl)-1<i>H</i>-perimidine hemihydrate","","- C18 H15 N2 O0.5 -","- C18 H15 N2 O0.5 -","- C288 H240 N32 O8 -","16","0.5","WM5631","Kalle, Paulina; Tatarin, Sergei V.; Kiseleva, Marina A.; Zakharov, Alexander Yu.; Smirnov, Daniil E.; Bezzubov, Stanislav I.","Syntheses and crystal structures of 2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine hemihydrate and 1-methyl-2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000287","","x-ray","0.71073","MoKα","","0.0668","0.0492","","","0.1284","0.14","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","272052","2022-01-15","02:36:25",""
"2244010","11.6878","0.0004","18.0941","0.0006","26.9604","0.0008","90","","90","","90","","5701.6","0.3","100","","100","","","","","","","","","3","P b c a","-P 2ac 2ab","61","","1-Methyl-2-(<i>p</i>-tolyl)-1-<i>H</i>-perimidine","","- C19 H16 N2 -","- C19 H16 N2 -","- C304 H256 N32 -","16","2","","Kalle, Paulina; Tatarin, Sergei V.; Kiseleva, Marina A.; Zakharov, Alexander Yu.; Smirnov, Daniil E.; Bezzubov, Stanislav I.","Syntheses and crystal structures of 2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine hemihydrate and 1-methyl-2-(<i>p</i>-tolyl)-1<i>H</i>-perimidine","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000287","","x-ray","0.71073","MoKα","","0.0982","0.0732","","","0.1475","0.1574","","","","","","1.14","","","","has coordinates,has disorder,has Fobs","272052","2022-01-15","02:36:25",""
"2244011","11.2378","0.0004","14.7792","0.0005","11.3165","0.0005","90","","102.042","0.003","90","","1838.15","0.12","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>,<i>N</i>,<i>N</i>'-Tribenzylthiourea","","- C22 H22 N2 S -","- C22 H22 N2 S -","- C88 H88 N8 S4 -","4","1","","Dhaene, Evert; Van Driessche, Isabel; De Buysser, Klaartje; Van Hecke, Kristof","Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted thioureas for reactivity-controlled nanocrystal synthesis","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000147","","x-ray","1.54184","CuKα","","0.0465","0.043","","","0.1186","0.123","","","","","","1.062","","","","has coordinates,has Fobs","272053","2022-01-15","02:37:22",""
"2244012","9.8379","0.0006","10.8014","0.0006","13.2328","0.0006","65.913","0.005","87.752","0.004","84.059","0.005","1276.82","0.13","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","<i>N</i>-methyl-<i>N</i>,<i>N</i>'-Diphenylthiourea","","- C14 H14 N2 S -","- C14 H14 N2 S -","- C56 H56 N8 S4 -","4","2","","Dhaene, Evert; Van Driessche, Isabel; De Buysser, Klaartje; Van Hecke, Kristof","Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted thioureas for reactivity-controlled nanocrystal synthesis","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000147","","x-ray","1.54184","CuKα","","0.0531","0.049","","","0.1356","0.142","","","","","","1.056","","","","has coordinates,has Fobs","272053","2022-01-15","02:37:22",""
"2244013","25.5231","0.0003","25.5231","0.0003","12.6225","0.0002","90","","90","","120","","7121.03","0.16","100","2","100","2","","","","","","","","4","R -3 :H","-R 3","148","","<i>N</i>,<i>N</i>-Di-<i>n</i>-butyl-<i>N</i>'-phenylthiourea","","- C15 H24 N2 S -","- C15 H24 N2 S -","- C270 H432 N36 S18 -","18","1","","Dhaene, Evert; Van Driessche, Isabel; De Buysser, Klaartje; Van Hecke, Kristof","Crystal structures of three <i>N</i>,<i>N</i>,<i>N</i>'-trisubstituted thioureas for reactivity-controlled nanocrystal synthesis","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000147","","x-ray","1.54184","CuKα","","0.0335","0.0321","","","0.0854","0.0866","","","","","","1.057","","","","has coordinates,has Fobs","272053","2022-01-15","02:37:23",""
"2244014","8.3057","0.0004","9.23","0.0004","14.397","0.0007","95.338","0.004","104.493","0.004","112.592","0.005","964.23","0.09","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","{4-Bromo-2-[({<i>N</i>'-[(2-oxidobenzylidene)amino]carbamimidoyl}imino)methyl]phenolato}nickel(II) <i>N</i>,<i>N</i>-dimethylformamide monosolvate monohydrate","","- C18 H20 Br N5 Ni O4 -","- C18 H20 Br N5 Ni O4 -","- C36 H40 Br2 N10 Ni2 O8 -","2","1","DJ2041","Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Studzinsky, Sergey L.; Skelton, Brian W.; Vasyliev, Georgii S.","Ni^II^ molecular complex with a tetradentate aminoguanidine-derived Schiff base ligand: structural, spectroscopic and electrochemical studies and photoelectric response","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000317","","","0.71073","MoKα","","0.0484","0.0356","","","0.078","0.0826","","","","","","1.044","","","","has coordinates,has Fobs","272055","2022-01-15","02:38:27",""
"2244015","10.163","0.0003","10.163","0.0003","16.5742","0.0006","90","","90","","120","","1482.54","0.08","298","2","298","2","","","","","","","","4","R -3 m :H","-R 3 2""","166","sodium magnesium borosilicide","3 sodium 1 magnesium 37 boron 9 silicon","","- B37 Mg Na3 Si9 -","- B37 Mg Na3 Si9 -","- B111 Mg3 Na9 Si27 -","3","0.0833333","HB8005","Morito, Haruhiko; Ikeda, Takuji; Katsura, Yukari; Yamane, Hisanori","Na~3~MgB~37~Si~9~: an icosahedral B~12~ cluster framework containing {Si~8~} units","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000494","","","0.71073","MoKα","","0.039","0.0353","","","0.0753","0.0761","","","","","","1.309","","","","has coordinates,has Fobs","272124","2022-01-19","02:44:24",""
"2244016","12.0541","0.0008","12.0821","0.0008","12.705","0.0008","73.18","0.002","65.308","0.002","64.345","0.002","1502.07","0.17","200.15","","200.15","","","","","","","","","6","P -1","-P 1","2","Sodium-serinol paratungstate B","Hexasodium tetraserinolium di-μ~3~-hydroxido-tetra-μ~3~-oxido-octadeca-μ-oxido-octadecaoxidododecatungstate decahydrate","","- C12 H62 N4 Na6 O60 W12 -","- C12 H56 N4 Na6 O60 W12 -","- C12 H56 N4 Na6 O60 W12 -","1","0.5","WM5630","Sifaki, Kleanthi; Gumerova, Nadiia I.; Giester, Gerald; Rompel, Annette","Crystal structure of hexasodium tetraserinolium paratungstate B decahydrate, [Na~6~{(CH~2~OH)~2~CHNH~3~}~4~][W~12~O~40~(OH)~2~]·10H~2~O","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000457","","x-ray","0.71073","MoKα","","0.0176","0.0171","","","0.0422","0.0425","","","","","","1.247","","","","has coordinates,has Fobs","272125","2022-01-19","02:44:52",""
"2244017","5.852","0.002","12.437","0.003","12.444","0.003","90","","90","","90","","905.7","0.4","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-(3-Hydroxypropyl)-1<i>H</i>-benzimidazole","","- C10 H12 N2 O -","- C10 H12 N2 O -","- C40 H48 N8 O4 -","4","1","DX2040","Rakhmonova, Dilnoza; Kadirova, Zukhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Ashurov, Jamshid; Shishkina, Svitlana","The molecular and crystal structures of 2-(3-hydroxypropyl)benzimidazole and its nitrate salt","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000585","","","1.54178","CuKα","","0.049","0.0394","","","0.0864","0.0912","","","","","","1.059","","","","has coordinates,has Fobs","272183","2022-01-21","03:02:00",""
"2244018","8.51","0.0003","8.2525","0.0004","16.513","0.0007","90","","93.76","0.004","90","","1157.19","0.09","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(3-Hydroxypropyl)-1<i>H</i>-benzimidazol-3-ium nitrate","","- C10 H13 N3 O4 -","- C10 H13 N3 O4 -","- C40 H52 N12 O16 -","4","1","DX2040","Rakhmonova, Dilnoza; Kadirova, Zukhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Ashurov, Jamshid; Shishkina, Svitlana","The molecular and crystal structures of 2-(3-hydroxypropyl)benzimidazole and its nitrate salt","Acta Crystallographica Section E","2022","78","2","","","10.1107/S2056989022000585","","","1.54184","CuKα","","0.0666","0.0437","","","0.1158","0.128","","","","","","1.036","","","","has coordinates,has Fobs","272183","2022-01-21","03:02:02",""
"2244019","10.0643","0.0006","10.3592","0.0007","12.0685","0.0008","83.296","0.001","80.77","0.001","75.638","0.001","1199.23","0.13","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetate","","- C25 H28 N2 O5 S -","- C25 H28 N2 O5 S -","- C50 H56 N4 O10 S2 -","2","1","VM2259","Al-Taifi, Elham A.; Marae, Islam S.; El-Ossaily, Yasser A.; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Bakhite, Etify A.","Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}acetic acid ethyl ester","Acta Crystallographica Section E","2022","78","2","220","224","10.1107/S2056989022000378","","","0.71073","MoKα","","0.0558","0.0449","","","0.1264","0.1327","","","","","","1.107","","","","has coordinates,has Fobs","272341","2022-01-29","02:59:44",""
"2244020","16.1179","0.0014","11.8796","0.0011","16.5649","0.0015","90","","91.974","0.008","90","","3169.9","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","5-Amino-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione","","- C7 H7 N3 S -","- C7 H7 N3 S -","- C112 H112 N48 S16 -","16","2","EX2051","Rakhmonova, Dilnoza; Gapurova, Lobar; Razzoqova, Surayyo; Kadirova, Shakhnoza; Torambetov, Batirbay; Kadirova, Zukhra; Shishkina, Svitlana","5-Amino-1<i>H</i>-benzimidazole-2(3<i>H</i>)-thione: molecular, crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section E","2022","78","2","231","234","10.1107/S2056989022000792","","","0.71073","MoKα","","0.0593","0.0518","","","0.1305","0.1375","","","","","","1.054","","","","has coordinates,has Fobs","272342","2022-01-29","03:00:09",""
"2244021","18.2782","0.0005","19.1455","0.0006","24.6978","0.0007","90","","96.323","0.001","90","","8590.3","0.4","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","5-Acetyl-3-amino-6-methyl-<i>N</i>-phenyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2-carboxamide","","- C25 H21 N3 O2 S -","- C25 H21 N3 O2 S -","- C400 H336 N48 O32 S16 -","16","4","WM5633","Mohamed, Shaaban K.; Bakhite, Etify A.; Çelikesir, Sevim Türktekin; Abdu-Allah, Hajjaj H. M.; Akkurt, Mehmet; Ibrahim, Omaima F.; Mague, Joel T.; Al-Waleedy, Safiyyah A. H.","Crystal structure and Hirshfeld surface analysis of 5-acetyl-3-amino-6-methyl-<i>N</i>-phenyl-4-[(<i>E</i>)-2-phenylethenyl]thieno[2,3-<i>b</i>]pyridine-2-carboxamide","Acta Crystallographica Section E","2022","78","2","225","230","10.1107/S2056989022000743","","","1.54178","CuKα","","0.0536","0.0433","","","0.106","0.1144","","","","","","1.043","","","","has coordinates,has Fobs","272343","2022-01-29","03:00:39",""
"2244022","15.6121","0.0016","15.6121","0.0016","11.8359","0.0013","90","","90","","90","","2884.9","0.5","298","2","298.15","","","","","","","","","6","P -4 21 c","P -4 2n","114","","Tetra-μ~3~-sulfato-tetrakis[bis(3-methylpyridine)cobalt(II)]","","- C48 H56 Co4 N8 O16 S4 -","- C48 H56 Co4 N8 O16 S4 -","- C96 H112 Co8 N16 O32 S8 -","2","0.25","ZL5027","Park, Ava M.; Golen, James A.; Manke, David R.","A cuboidal [Cu~4~(SO~4~)~4~] structure supported by β-picoline ligands","Acta Crystallographica Section E","2022","78","2","108","110","10.1107/S2056989022000780","","","0.71073","MoKα","","0.0212","0.019","","","0.0445","0.0459","","","","","","1.139","","","","has coordinates,has Fobs","272344","2022-01-29","03:01:04",""
"2244023","10.5089","0.0003","10.5089","0.0003","10.5089","0.0003","90","","90","","90","","1160.57","0.06","293","2","293","2","","","","","","","","6","P m -3 m","-P 4 2 3","221","","Poly[[diaquatetra-μ~2~-cyanido-platinum(II)iron(II)] methanol 1.33-solvate]","","- C5.33 H9.33 Fe N4 O3.33 Pt -","- C5.33333 H9.332 Fe N4 O3.33333 Pt -","- C16 H27.996 Fe3 N12 O10 Pt3 -","3","0.0625","WM5624","Hiiuk, Volodymyr M.; Mykhailovych, Vasyl; Shova, Sergiu; Golenya, Irina A.; Gural'skiy, Il'ya A.","Crystal structure of poly[[diaquatetra-μ~2~-cyanido-platinum(II)iron(II)] methanol 4/3-solvate]: a three-dimensional Hofmann clathrate analogue","Acta Crystallographica Section E","2022","78","2","216","219","10.1107/S2056989022000573","","x-ray","0.71073","MoKα","","0.0693","0.0545","","","0.1242","0.1334","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","272345","2022-01-29","03:01:36",""
"2244024","10.116","0.005","12.186","0.005","10.979","0.005","90","","98.26","0.005","90","","1339.4","1.1","293","2","293","2","","","","","","","","8","C 1 c 1","C -2yc","9","","Poly[[[μ~3~-2-(1,3,5-triaza-7-phosphoniatricyclo[3.3.1.1^3,7^]decan-7-yl)ethanoate-κ^4^<i>N</i>:<i>N</i>':<i>O</i>,<i>O</i>']silver(I)] tetrafluoroborate]","","- C9 H16 Ag B F4 N3 O2 P -","- C9 H16 Ag B F4 N3 O2 P -","- C36 H64 Ag4 B4 F16 N12 O8 P4 -","4","1","EX2052","Udvardy, Antal; Kathó, Ágnes; Papp, Gábor; Joó, Ferenc; Gál, Gyula Tamás","Novel three-dimensional coordination polymer of 2-(1,3,5-triaza-7-phosphoniatricyclo[3.3.1.1^3,7^]decan-7-yl)ethanoic acid with silver(I) tetrafluoroborate","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022000767","","","0.71073","MoKα","","0.0486","0.0482","","","0.1216","0.1225","","","","","","1.129","","","","has coordinates,has Fobs","272411","2022-02-02","03:00:16",""
"2244025","8.2471","0.0008","9.9562","0.0008","15.7601","0.0014","90","","98.967","0.003","90","","1278.2","0.2","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Bromo-2-(phenylsulfanyl)benzo[<i>b</i>]thiophene","","- C14 H9 Br S2 -","- C14 H9 Br S2 -","- C56 H36 Br4 S8 -","4","1","","Luz, Eduardo Q.; Santana, Francielli S.; Silverio, Gabriel L.; Tullio, Suelen C. M. C.; Iodice, Bianca; Prola, Liziê D. T.; Barbosa, Ronilson V.; Rampon, Daniel S.","Crystal structures of 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022000962","","","0.71073","MoKα","","0.0402","0.0289","","","0.0684","0.0726","","","","","","1.036","","","","has coordinates,has Fobs","272546","2022-02-04","03:20:18",""
"2244026","8.4872","0.0003","9.9629","0.0004","15.6485","0.0007","90","","97.052","0.001","90","","1313.18","0.09","294","2","294","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Iodo-2-(phenylsulfanyl)benzo[<i>b</i>]thiophene","","- C14 H9 I S2 -","- C14 H9 I S2 -","- C56 H36 I4 S8 -","4","1","","Luz, Eduardo Q.; Santana, Francielli S.; Silverio, Gabriel L.; Tullio, Suelen C. M. C.; Iodice, Bianca; Prola, Liziê D. T.; Barbosa, Ronilson V.; Rampon, Daniel S.","Crystal structures of 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022000962","","","0.71073","MoKα","","0.0302","0.0219","","","0.0485","0.0506","","","","","","1.082","","","","has coordinates,has Fobs","272546","2022-02-04","03:20:19",""
"2244027","12.3864","0.0011","13.6816","0.0011","8.0982","0.0006","90","","96.398","0.003","90","","1363.82","0.19","297","2","297","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Bromo-2-(phenylselanyl)benzo[<i>b</i>]selenophene","","- C14 H9 Br Se2 -","- C14 H9 Br Se2 -","- C56 H36 Br4 Se8 -","4","1","","Luz, Eduardo Q.; Santana, Francielli S.; Silverio, Gabriel L.; Tullio, Suelen C. M. C.; Iodice, Bianca; Prola, Liziê D. T.; Barbosa, Ronilson V.; Rampon, Daniel S.","Crystal structures of 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022000962","","","0.71073","MoKα","","0.0568","0.0345","","","0.063","0.0689","","","","","","1.031","","","","has coordinates,has Fobs","272546","2022-02-04","03:20:19",""
"2244028","12.9606","0.0006","13.5999","0.0007","8.0448","0.0004","90","","95.585","0.002","90","","1411.27","0.12","292","2","292","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Iodo-2-(phenylselanyl)benzo[<i>b</i>]selenophene","","- C14 H9 I Se2 -","- C14 H9 I Se2 -","- C56 H36 I4 Se8 -","4","1","","Luz, Eduardo Q.; Santana, Francielli S.; Silverio, Gabriel L.; Tullio, Suelen C. M. C.; Iodice, Bianca; Prola, Liziê D. T.; Barbosa, Ronilson V.; Rampon, Daniel S.","Crystal structures of 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022000962","","","0.71073","MoKα","","0.053","0.0366","","","0.0768","0.0832","","","","","","1.042","","","","has coordinates,has Fobs","272546","2022-02-04","03:20:19",""
"2244029","8.7025","0.0004","9.0903","0.0004","9.2033","0.0004","80.829","0.002","81.151","0.002","63.004","0.001","637.68","0.05","133","2","133","2","","","","","","","","3","P -1","-P 1","2","","1,1',2,2',4,4'-Hexaisopropylmagnesocene","","- C28 H46 Mg -","- C28 H46 Mg -","- C28 H46 Mg -","1","0.5","PK2661","Bachmann, Nico; Wirtz, Lisa; Morgenstern, Bernd; Müller, Carsten; Schäfer, André","Crystal structure of 1,1',2,2',4,4'-hexaisopropylmagnesocene","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001189","","","0.71073","MoKα","","0.0527","0.0409","","","0.0931","0.1003","","","","","","1.06","","","","has coordinates,has Fobs","272547","2022-02-04","03:20:52",""
"2244030","12.1536","0.0002","12.9256","0.0003","12.9374","0.0003","76.629","0.002","80.395","0.002","80.578","0.002","1932.9","0.07","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","Bis(ethanol-κ<i>O</i>)bis(hexamethylenetetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–diaqua-κ<i>^2^O</i>-bis(hexamethylenetetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–ethanol–hexamethylenetetramine (1.2/0.8/1.6/4)","","- C60 H123.2 Co2 N36 O5.6 S4 -","- C60 H123.2 Co2 N36 O5.6 S4 -","- C60 H123.2 Co2 N36 O5.6 S4 -","1","0.5","TX2047","Krebs, Christoph; Jess, Inke; Näther, Christian","Crystal structures of two Co(NCS)~2~ urotropine coordination compounds with different Co coordinations","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001037","","x-ray","1.54178","CuKα","","0.042","0.04","","","0.1022","0.1032","","","","","","1.085","","","","has coordinates,has disorder,has Fobs","272548","2022-02-04","03:21:22",""
"2244031","11.1463","0.0001","15.7705","0.0001","12.1824","0.0001","90","","103.886","0.001","90","","2078.87","0.03","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Tris(ethanol-κ<i>O</i>)(hexamethylenetetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)","","- C14 H30 Co N6 O3 S2 -","- C14 H30 Co N6 O3 S2 -","- C56 H120 Co4 N24 O12 S8 -","4","1","","Krebs, Christoph; Jess, Inke; Näther, Christian","Crystal structures of two Co(NCS)~2~ urotropine coordination compounds with different Co coordinations","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001037","","x-ray","1.54184","CuKα","","0.0247","0.0245","","","0.0678","0.068","","","","","","1.076","","","","has coordinates,has Fobs","272548","2022-02-04","03:21:22",""
"2244032","9.5889","0.0007","13.2144","0.001","14.4529","0.001","90","","103.939","0.0018","90","","1777.4","0.2","100","2","100","2","","","","","","","","5","P 1 c 1","P -2yc","7","","5-Acetyl-2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile","","- C20 H16 Br N3 O2 -","- C20 H16 Br N3 O2 -","- C80 H64 Br4 N12 O8 -","4","2","YK2165","Mamedov, Ibrahim G.; Khrustalev, Victor N.; Akkurt, Mehmet; Novikov, Anton P.; Asgarova, Ayten R.; Aliyeva, Khatira N.; Akobirshoeva, Anzurat A.","Crystal structure and Hirshfeld surface analysis of 5-acetyl-2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001232","","","0.71073","MoKα","","0.1679","0.0645","","","0.1014","0.1323","","","","","","0.976","","","","has coordinates,has Fobs","272549","2022-02-04","03:21:49",""
"2244033","7.9722","0.0005","21.2705","0.0011","13.086","0.0007","90","","101.805","0.006","90","","2172.1","0.2","93.15","","93.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Ciprofloxacin 2,6-Dihydroxybenzoate","4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium 2,6-dihydroxybenzoate","","- C24 H24 F N3 O7 -","- C24 H24 F N3 O7 -","- C96 H96 F4 N12 O28 -","4","1","DX2042","Nugraha, Yuda Prasetya; Sugiyama, Haruki; Uekusa, Hidehiro","Ciprofloxacin salt and salt co-crystal with dihydroxybenzoic acids","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001177","","x-ray","1.54184","CuKα","","0.0641","0.0529","","","0.1316","0.1393","","","","","","1.035","","","","has coordinates,has Fobs","272550","2022-02-04","03:22:20",""
"2244034","7.2165","0.0002","8.8298","0.0004","10.1184","0.0003","92.997","0.003","95.219","0.002","111.557","0.004","594.6","0.04","93.15","","93.15","","","","","","","","","6","P 1","P 1","1","Ciprofloxacin chloride–3,5-hydroxybenzoic acid–water (1/1/1)","4-(3-Carboxy-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)piperazin-1-ium chloride–3,5-hydroxybenzoic acid–water (1/1/1)","","- C24 H27 Cl F N3 O8 -","- C24 H27 Cl F N3 O8 -","- C24 H27 Cl F N3 O8 -","1","1","DX2042","Nugraha, Yuda Prasetya; Sugiyama, Haruki; Uekusa, Hidehiro","Ciprofloxacin salt and salt co-crystal with dihydroxybenzoic acids","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001177","","x-ray","1.54184","CuKα","","0.0347","0.0341","","","0.0937","0.0941","","","","","","1.122","","","","has coordinates,has Fobs","272550","2022-02-04","03:22:20",""
"2244035","8.7292","0.0003","12.968","0.0005","13.8936","0.0005","66.218","0.003","77.035","0.003","83.321","0.003","1401.93","0.1","200","2","200","2","","","","","","","","7","P -1","-P 1","2","","Poly[[di-μ~3~-tetrathioantimonato-tris[(cyclam)cobalt(II)]] acetonitrile disolvate dihydrate]","","- C34 H82 Co3 N14 O2 S8 Sb2 -","- C34 H82 Co3 N14 O2 S8 Sb2 -","- C34 H82 Co3 N14 O2 S8 Sb2 -","1","0.5","MW2184","Näther, Christian; Danker, Felix; Bensch, Wolfgang","Synthesis and crystal structure of poly[[di-μ~3~-tetrathioantimonato-tris[(cyclam)cobalt(II)]] acetonitrile disolvate dihydrate] (cyclam = 1,4,8,11-tetraazacyclotetradecane)","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001074","","","0.71073","MoKα","","0.0583","0.0467","","","0.1197","0.1263","","","","","","1.063","","","","has coordinates,has disorder,has Fobs","272551","2022-02-04","03:22:41",""
"2244036","5.3606","0.0011","7.7831","0.0016","14.415","0.003","77.17","0.007","79.421","0.007","89.719","0.007","576","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","<i>N</i>-[4-(Trifluoromethyl)phenyl]benzamide","","- C14 H10 F3 N O -","- C14 H10 F3 N O -","- C28 H20 F6 N2 O2 -","2","1","WM5620","Pearson, Wayne H.; Urban, Joseph J.; MacArthur, Amy H. Roy; Lin, Shirley; Cabrera, Dylan W. L.","Crystal structures of <i>N</i>-[4-(trifluoromethyl)phenyl]benzamide and <i>N</i>-(4-methoxyphenyl)benzamide at 173K: a study of the energetics of conformational changes due to crystal packing","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022000950","","","0.71073","MoKα","","0.1116","0.0684","","","0.1662","0.1892","","","","","","1.113","","","","has coordinates,has Fobs","272867","2022-02-09","02:58:14",""
"2244037","26.783","0.0015","5.2477","0.0003","8.1343","0.0005","90","","97.594","0.002","90","","1133.24","0.11","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-(4-Methoxyphenyl)benzamide","","- C14 H13 N O2 -","- C14 H13 N O2 -","- C56 H52 N4 O8 -","4","1","WM5620","Pearson, Wayne H.; Urban, Joseph J.; MacArthur, Amy H. Roy; Lin, Shirley; Cabrera, Dylan W. L.","Crystal structures of <i>N</i>-[4-(trifluoromethyl)phenyl]benzamide and <i>N</i>-(4-methoxyphenyl)benzamide at 173K: a study of the energetics of conformational changes due to crystal packing","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022000950","","","0.71073","MoKα","","0.0714","0.0485","","","0.1142","0.126","","","","","","1.076","","","","has coordinates,has Fobs","272867","2022-02-09","02:58:15",""
"2244038","14.6212","0.0004","14.8002","0.0004","20.1288","0.0007","90","","101.719","0.003","90","","4265","0.2","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Bis(1-ethoxy-2-{[(2-methoxyethyl)imino]methyl}propan-1-olato)zinc","","- C18 H32 N2 O6 Zn -","- C18 H32 N2 O6 Zn -","- C144 H256 N16 O48 Zn8 -","8","2","HB8009","Johnson, Keneshia O.; Brown, Antionette; Farris, Gabriella; Starks, Alexabria; Butcher, Ray J.; Matthews, Jason S.","Distorted zinc coordination polyhedra in bis(1-ethoxy-2-{[(2-methoxyethyl)imino]methyl}propan-1-olato)zinc, a possible CVD precursor for zinc oxide thin films","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001475","","","1.54184","CuKα","","0.1323","0.1105","","","0.2573","0.2766","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","272917","2022-02-11","03:05:25",""
"2244039","15.9256","0.0014","14.8256","0.0014","7.6787","0.0006","90","","90.566","0.007","90","","1812.9","0.3","296","","296","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-Oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-<i>a</i>]pyridine-8-carboxylate","","- C22 H15 N3 O4 -","- C22 H15 N3 O4 -","- C88 H60 N12 O16 -","4","1","WM5632","El Kalai, Fouad; Baydere, Cemile; Dege, Necmi; Abudunia, Abdulmalik; Benchat, Noureddine; Karrouchi, Khalid","Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenylethyl 3-nitroso-2-phenylimidazo[1,2-<i>a</i>]pyridine-8-carboxylate","Acta Crystallographica Section E","2022","78","3","","","10.1107/S2056989022001517","","","0.71073","MoKα","","0.1312","0.0464","","","0.0953","0.1175","","","","","","0.92","","","","has coordinates,has Fobs","272988","2022-02-16","03:14:01",""
"2244040","12.91","0.003","6.32","0.0013","21.17","0.004","90","","106.48","0.03","90","","1656.3","0.7","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile","","- C19 H17 N3 O2 -","- C19 H17 N3 O2 -","- C76 H68 N12 O8 -","4","1","VM2260","Asadov, Khammed A.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Huseynova, Afet T.; Akobirshoeva, Anzurat A.; Huseynov, Elnur Z.","Crystal structure and Hirshfeld surface analysis of 2-amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile","Acta Crystallographica Section E","2022","78","3","","","10.1107/S205698902200175X","","","0.80246","synchrotron","","0.0608","0.0538","","","0.1384","0.1434","","","","","","1.048","","","","has coordinates,has Fobs","273126","2022-02-23","03:10:20",""
"2244041","3.9608","0.0004","24.104","0.003","11.1762","0.001","90","","90.189","0.009","90","","1067","0.2","170","","170","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5-Amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid","","- C11 H11 N3 O3 -","- C11 H11 N3 O3 -","- C44 H44 N12 O12 -","4","1","HB8013","Pintro, Chirs J.; Long, Analeece K.; Amonette, Allison J.; Lobue, James M.; Padgett, Clifford W.","Crystal structures and Hirshfeld surface analysis of 5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid and 5-amino-3-(4-methoxyphenyl)isoxazole","Acta Crystallographica Section E","2022","78","3","336","339","10.1107/S2056989022001827","","x-ray","0.71073","MoKα","","0.0971","0.0492","","","0.119","0.1545","","","","","","1.029","","","","has coordinates,has Fobs","273175","2022-02-26","03:01:06",""
"2244042","7.6496","0.0011","8.7565","0.0015","14.128","0.002","90","","90","","90","","946.3","0.3","170","","170","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","5-Amino-3-(4-methoxyphenyl)isoxazole","","- C10 H10 N2 O2 -","- C10 H10 N2 O2 -","- C40 H40 N8 O8 -","4","1","HB8013","Pintro, Chirs J.; Long, Analeece K.; Amonette, Allison J.; Lobue, James M.; Padgett, Clifford W.","Crystal structures and Hirshfeld surface analysis of 5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid and 5-amino-3-(4-methoxyphenyl)isoxazole","Acta Crystallographica Section E","2022","78","3","336","339","10.1107/S2056989022001827","","x-ray","0.71073","MoKα","","0.1069","0.0518","","","0.1184","0.1678","","","","","","1.019","","","","has coordinates,has Fobs","273175","2022-02-26","03:01:07",""
"2244043","9.4329","0.0003","10.9974","0.0004","11.931","0.0003","115.244","0.003","93.939","0.002","104.18","0.003","1064.01","0.07","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","(<i>R</i>/<i>S</i>,<i>E</i>)-2-(4-Hydroxyphenyl)-4-(2-phenylhydrazin-1-ylidene)chromane-5,7-diol ethanol monosolvate","","- C23 H24 N2 O5 -","- C23 H24 N2 O5 -","- C46 H48 N4 O10 -","2","1","JY2016","Yennawar, Hemant P.; Sigmon, Anna","Crystal structure of racemic (<i>R</i>/<i>S</i>,<i>E</i>)-2-(4-hydroxyphenyl)-4-(2-phenylhydrazin-1-ylidene)chromane-5,7-diol ethanol monosolvate","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002079","","x-ray","1.54184","CuKα","","0.0607","0.049","","","0.149","0.1605","","","","","","1.074","","","","has coordinates,has disorder","273203","2022-03-02","03:03:37",""
"2244044","6.9688","0.0001","25.8066","0.0004","22.829","0.0004","90","","95.418","0.002","90","","4087.25","0.11","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(μ~3~-Acetato)(μ~2~-acetato)bis(μ~3~-1,3-bis{[1-(2-oxidophenyl)ethylidene]amino}propan-2-olato)tetracopper(II) monohydrate","","- C21 H23 Cu2 N2 O5.5 -","- C21 H23 Cu2 N2 O5.5 -","- C168 H184 Cu16 N16 O44 -","8","2","EX2053","Diallo, Alassane Saïdou; Thiam, Ibrahima Elhadji; Gueye-Ndiaye, Mbossé; Dieng, Moussa; Orton, James; Simon, Coles; Gaye, Mohamed","Tetranuclear copper(II) complex of 2-hydroxy-<i>N</i>,<i>N</i>'-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002225","","","0.71075","MoKα","","0.0675","0.0561","","","0.1265","0.1305","","","","","","1.133","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2244045","9.4588","0.0006","10.8892","0.0008","10.8343","0.0009","100.305","0.007","110.91","0.007","90.955","0.006","1021.67","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Bis(2-methylimidazo[1,5-<i>a</i>]pyridinium) trichloridoiodidozincate(II),","","- C16 H18 Cl3.19 I0.81 N4 Zn -","- C16 H18 Cl3.1866 I0.8134 N4 Zn -","- C32 H36 Cl6.3732 I1.6268 N8 Zn2 -","2","1","ZN2015","Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.","Organic–inorganic hybrid mixed-halide Zn^II^ and Cd^II^ tetrahalometallates with the 2-methylimidazo[1,5-<i>a</i>]pyridinium cation","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002420","","x-ray","0.71073","MoKα","","0.0585","0.0438","","","0.0954","0.1035","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","273552","2022-03-09","02:56:18",""
"2244046","9.5172","0.0005","10.8293","0.0006","10.9697","0.0006","99.62","0.005","110.413","0.005","90.827","0.005","1041.45","0.11","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Bis(2-methylimidazo[1,5-<i>a</i>]pyridinium) dibromidodichloridozincate(II)","","- C16 H18 Br2.42 Cd Cl1.58 N4 -","- C16 H18 Br2.422 Cd Cl1.578 N4 -","- C32 H36 Br4.844 Cd2 Cl3.156 N8 -","2","1","ZN2015","Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.","Organic–inorganic hybrid mixed-halide Zn^II^ and Cd^II^ tetrahalometallates with the 2-methylimidazo[1,5-<i>a</i>]pyridinium cation","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002420","","x-ray","0.71073","MoKα","","0.0551","0.0358","","","0.0607","0.0681","","","","","","1.039","","","","has coordinates,has disorder,has Fobs","273552","2022-03-09","02:56:19",""
"2244047","9.4304","0.0003","10.7968","0.0003","10.7565","0.0003","99.209","0.003","110.746","0.003","90.837","0.002","1007.97","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Bis(2-methylimidazo[1,5-<i>a</i>]pyridinium) trichloridoiodidozincate(II)","","- C16 H18 Cd Cl3.9 I0.1 N4 -","- C16 H18 Cd Cl3.9008 I0.0992 N4 -","- C32 H36 Cd2 Cl7.8016 I0.1984 N8 -","2","1","ZN2015","Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.","Organic–inorganic hybrid mixed-halide Zn^II^ and Cd^II^ tetrahalometallates with the 2-methylimidazo[1,5-<i>a</i>]pyridinium cation","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002420","","x-ray","1.54178","CuKα","","0.0297","0.0267","","","0.0652","0.0675","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","273552","2022-03-09","02:56:19",""
"2244048","8.2248","0.0006","8.7542","0.0006","13.0712","0.001","90","","90","","90","","941.15","0.12","297","2","297.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Serotonin or 5-hydroxytryptamine (5-HT)","3-(2-Aminoethyl)-1<i>H</i>-indol-5-ol","","- C10 H12 N2 O -","- C10 H12 N2 O -","- C40 H48 N8 O4 -","4","1","HB8014","Naeem, Marilyn; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","Crystal structure of serotonin","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002559","","","0.71073","MoKα","","0.0364","0.0302","","","0.0696","0.0728","","","","","","1.046","","","","has coordinates,has Fobs","273637","2022-03-11","03:13:47",""
"2244049","10.0771","0.0003","16.0292","0.0005","17.8768","0.0006","90","","90","","90","","2887.6","0.16","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-(Benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile","","- C14 H14 N2 S3 -","- C14 H14 N2 S3 -","- C112 H112 N16 S24 -","8","1","EX2055","Azzam, Rasha A.; Elgemeie, Galal H.; Elsayed, Rasha E.; Gad, Nagwa M.; Jones, Peter G.","Crystal structure of 2-(benzo[<i>d</i>]thiazol-2-yl)-3,3-bis(ethylsulfanyl)acrylonitrile","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002572","","","0.71073","MoKα","","0.0449","0.0322","","","0.0717","0.0773","","","","","","1.048","","","","has coordinates,has Fobs","273638","2022-03-11","03:14:29",""
"2244050","10.6201","0.0008","8.0201","0.0008","18.2085","0.0016","90","","91.262","0.007","90","","1550.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","hydroxymethylimidazole","1<i>H</i>-Imidazole-1-methanol","","- C4 H6 N2 O -","- C4 H6 N2 O -","- C48 H72 N24 O12 -","12","3","PK2662","Wysocki, Megan M.; Puzovic, Gorana; Dowell, Keith L.; Reinheimer, Eric W.; Gerlach, Deidra L.","Crystal structure of 1<i>H</i>-imidazole-1-methanol","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002614","","x-ray","0.71073","MoKα","","0.0789","0.041","","","0.0962","0.11","","","","","","1.024","","","","has coordinates,has Fobs","273639","2022-03-11","03:15:21",""
"2244051","5.7062","0.0004","34.009","0.003","8.5042","0.0008","90","","98.178","0.007","90","","1633.6","0.2","199.99","0.1","199.99","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","7,7-Dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1<i>H</i>-benzo[<i>f</i>]isoindole-1,5(2<i>H</i>)-dione","","- C20 H23 N O2 -","- C20 H23 N O2 -","- C80 H92 N4 O8 -","4","1","JY2017","Cheng, Dong; Gao, Xinlei; Huang, Jiating; Meng, Xiang-Zhen","Crystal structure and Hirshfeld surface analysis of 7,7-dimethyl-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-1<i>H</i>-benzo[<i>f</i>]isoindole-1,5(2<i>H</i>)-dione","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002353","","x-ray","0.71073","MoKα","","0.0846","0.0561","","","0.1234","0.1426","","","","","","1.048","","","","has coordinates,has disorder,has Fobs","273640","2022-03-11","03:15:49",""
"2244052","4.7727","0.0002","17.5228","0.0008","21.8526","0.0009","90","","90","","90","","1827.56","0.14","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Ceftibuten","(6<i>R</i>,7<i>R</i>)-7-{[(<i>Z</i>)-2-(2-Amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid","","- C15 H14 N4 O6 S2 -","- C15 H14 N4 O6 S2 -","- C60 H56 N16 O24 S8 -","4","1","HB8008","Nisbet, Matthew L.; Puzan, Marissa; Wojtas, Lukasz; Samas, Brian; Wood, Geoffrey P. F.","Crystal structures of anhydrous and hydrated ceftibuten","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002110","","","1.54178","CuKα","","0.1163","0.0596","","","0.1212","0.1455","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","273641","2022-03-11","03:16:51",""
"2244053","4.669","0.0001","17.8029","0.0004","23.1486","0.0005","90","","90","","90","","1924.15","0.07","100","","100","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Ceftibuten 2.652-hydrate","(6<i>R</i>,7<i>R</i>)-7-{[(<i>Z</i>)-2-(2-Amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2.652-hydrate","","- C15 H19.3 N4 O8.65 S2 -","- C15 H19.304 N4 O8.652 S2 -","- C60 H77.216 N16 O34.608 S8 -","4","1","","Nisbet, Matthew L.; Puzan, Marissa; Wojtas, Lukasz; Samas, Brian; Wood, Geoffrey P. F.","Crystal structures of anhydrous and hydrated ceftibuten","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002110","","","1.54178","CuKα","","0.0456","0.0381","","","0.0824","0.0854","","","","","","1.043","","","","has coordinates,has Fobs","273641","2022-03-11","03:16:51",""
"2244054","10.0193","0.0004","15.2554","0.0008","17.7983","0.001","69.918","0.002","74.926","0.002","84.14","0.002","2466.9","0.2","150","2","150","2","","","","","","","","4","P -1","-P 1","2","Chlorin dimethylaminopyridine monosolvate","<i>cis</i>-7,8-Dihydroxy-5,10,15,20-tetraphenylchlorin dimethylaminopyridine monosolvate","","- C51 H42 N6 O2 -","- C51 H42 N6 O2 -","- C102 H84 N12 O4 -","2","1","DJ2044","Chaudhri, Nivedita; Brückner, Christian; Zeller, Matthias","Crystal structure of <i>cis</i>-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its zinc(II)–ethylenediamine complex","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002729","","","0.71073","MoKα","","0.0798","0.0478","","","0.1193","0.1332","","","","","","1.039","","","","has coordinates,has Fobs","273719","2022-03-16","03:12:05",""
"2244055","10.1249","0.0003","13.54","0.0004","27.0447","0.0008","90","","95.1464","0.0011","90","","3692.64","0.19","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","[Chlorin(2-)]zinc(II)–ethylenediamine–methanol (1/1/0.136)","[<i>cis</i>-7,8-Dihydroxy-5,10,15,20-tetraphenylchlorinato(2-)]zinc(II)–ethylenediamine–methanol (1/1/0.136)","","- C46.14 H38.54 N6 O2.14 Zn -","- C46.136 H38.544 N6 O2.136 Zn -","- C184.544 H154.176 N24 O8.544 Zn4 -","4","1","","Chaudhri, Nivedita; Brückner, Christian; Zeller, Matthias","Crystal structure of <i>cis</i>-7,8-dihydroxy-5,10,15,20-tetraphenylchlorin and its zinc(II)–ethylenediamine complex","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002729","","","1.54178","CuKα","","0.0337","0.0314","","","0.0857","0.0875","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","273719","2022-03-16","03:12:08",""
"2244056","5.7667","0.0002","28.4129","0.0007","15.5339","0.0005","90","","91.728","0.003","90","","2544.05","0.14","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-(2-Hydroxyphenyl)quinoline-6-sulfonamide","","- C15 H12 N2 O3 S -","- C15 H12 N2 O3 S -","- C120 H96 N16 O24 S8 -","8","2","ZN2017","Benarous, Nesrine; Moussa Slimane, Nabila; Bougueria, Hassiba; Boutebdja, Mehdi; Cherouana, Aouatef","Crystal structure and Hirshfeld surface analysis of 2-(2-hydroxyphenyl)quinoline-6-sulfonamide","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002870","","","0.71073","MoKα","","0.092","0.0596","","","0.1562","0.1838","","","","","","1.053","","","","has coordinates,has Fobs","273775","2022-03-18","03:09:47",""
"2244057","14.87","0.0004","15.2915","0.0004","13.103","0.0004","90","","90","","90","","2979.42","0.14","100","2","100","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","(<i>E</i>)-1-[2,2-Dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene","","- C14 H8 Br2 F N3 O2 -","- C14 H8 Br2 F N3 O2 -","- C112 H64 Br16 F8 N24 O16 -","8","1","HB8012","Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Suleymanova, Gulnar T.; Khrustalev, Victor N.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[2,2-dibromo-1-(2-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene","Acta Crystallographica Section E","2022","78","4","","","10.1107/S205698902200278X","","","0.71073","MoKα","","0.0291","0.023","","","0.0547","0.0572","","","","","","1.061","","","","has coordinates,has Fobs","273776","2022-03-18","03:10:19",""
"2244058","8.3515","0.0003","16.6672","0.0006","7.9705","0.0003","90","","107.191","0.002","90","","1059.9","0.07","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate","","- C12 H10 Cl N O3 -","- C12 H10 Cl N O3 -","- C48 H40 Cl4 N4 O12 -","4","1","WM5635","Filali Baba, Yassir; Hayani, Sonia; Dalbouha, Samira; Hökelek, Tuncer; Ouazzani Chahdi, Fouad; Mague, Joel T.; Kandri Rodi, Youssef; Sebbar, Nada Kheira; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis, interaction energy and DFT calculations and energy frameworks of methyl 6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxylate","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002912","","","0.71073","MoKα","","0.0502","0.0408","","","0.1079","0.1152","","","","","","1.057","","","","has coordinates,has Fobs","273914","2022-03-23","03:02:33",""
"2244059","7.776","0.0003","9.9573","0.0004","11.4124","0.0006","90.97","0.004","92.771","0.004","94.283","0.003","879.95","0.07","295","2","295","2","","","","","","","","6","P -1","-P 1","2","","5-[1-(Benzenesulfonyl)-1<i>H</i>-indol-3-yl]-2,1,3-benzoselenadiazole","","- C20 H13 N3 O2 S Se -","- C20 H13 N3 O2 S Se -","- C40 H26 N6 O4 S2 Se2 -","2","1","VM2261","Mirgaux, Manon; Scaillet, Tanguy; Kozlova, Arina; Tumanov, Nikolay; Frederick, Raphaël; Bodart, Laurie; Wouters, Johan","Structural study of bioisosteric derivatives of 5-(1<i>H</i>-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002948","","","1.54184","CuKα","","0.0466","0.0367","","","0.094","0.1014","","","","","","1.04","","","","has coordinates,has Fobs","273915","2022-03-23","03:03:23",""
"2244060","7.5884","0.0001","7.106","0.0001","43.2464","0.0007","90","","90","","90","","2331.98","0.06","295","2","295","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","5-(1<i>H</i>-Indol-3-yl)-2,1,3-benzothiadiazole","5-[1-(Benzenesulfonyl)-1<i>H</i>-indol-3-yl]-2,1,3-benzothiadiazole","","- C14 H9 N3 S -","- C14 H9 N3 S -","- C112 H72 N24 S8 -","8","1","","Mirgaux, Manon; Scaillet, Tanguy; Kozlova, Arina; Tumanov, Nikolay; Frederick, Raphaël; Bodart, Laurie; Wouters, Johan","Structural study of bioisosteric derivatives of 5-(1<i>H</i>-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002948","","","1.54184","CuKα","","0.0397","0.035","","","0.094","0.0978","","","","","","1.07","","","","has coordinates,has Fobs","273915","2022-03-23","03:03:25",""
"2244061","12.0256","0.0007","7.7396","0.0005","23.8551","0.0016","90","","90","","90","","2220.3","0.2","295","2","295","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","5-(1<i>H</i>-Indol-3-yl)-2,1,3-benzoxadiazole","","- C14 H9 N3 O -","- C14 H9 N3 O -","- C112 H72 N24 O8 -","8","1","","Mirgaux, Manon; Scaillet, Tanguy; Kozlova, Arina; Tumanov, Nikolay; Frederick, Raphaël; Bodart, Laurie; Wouters, Johan","Structural study of bioisosteric derivatives of 5-(1<i>H</i>-indol-3-yl)-benzotriazole and their ability to form chalcogen bonds","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022002948","","","1.54184","CuKα","","0.0829","0.0497","","","0.1151","0.1337","","","","","","1.063","","","","has coordinates,has Fobs","273915","2022-03-23","03:03:25",""
"2244062","7.3003","0.0001","18.9557","0.0003","21.9045","0.0003","90","","90","","90","","3031.2","0.08","100","0.1","100","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","PRAAQ","1-(9,10-Dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea","","- C18 H14 N2 O3 S -","- C18 H14 N2 O3 S -","- C144 H112 N16 O24 S8 -","8","1","ZN2016","Ifeanyieze, Kenechukwu J.; Ayiya, Bikimi B.; Okpareke, Obinna C.; Groutso, Tatiana V.; Asegbeloyin, Jonnie N.","Crystal structure, Hirshfeld surface and computational study of 1-(9,10-dioxo-9,10-dihydroanthracen-1-yl)-3-propanoylthiourea","Acta Crystallographica Section E","2022","78","4","","","10.1107/S2056989022003127","","x-ray","1.54184","CuKα","","0.0506","0.0479","","","0.1417","0.1436","","","","","","1.129","","","","has coordinates","274094","2022-03-30","01:49:57",""
"2244063","11.142","0.002","7.2555","0.0015","27.333","0.006","90","","90","","90","","2209.6","0.8","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","5-(5-Phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine","","- C11 H8 N4 O S -","- C11 H8 N4 O S -","- C88 H64 N32 O8 S8 -","8","2","YK2168","Nikitina, Evgeniya V.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Petkevich, Sergey K.; Akishina, Ekaterina A.; Khrustalev, Victor N.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine","Acta Crystallographica Section E","2022","78","4","453","457","10.1107/S2056989022003450","","","0.71073","MoKα","","0.0944","0.0534","","","0.1088","0.1254","","","","","","1.03","","","","has coordinates,has Fobs","274188","2022-04-01","02:07:36",""
"2244064","14.6666","0.0002","13.8922","0.0002","6.26063","0.0001","90","","100.127","0.0014","90","","1255.74","0.03","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-(2,5-Dimethoxyphenyl)benzo[<i>d</i>]thiazole","","- C15 H13 N O2 S -","- C15 H13 N O2 S -","- C60 H52 N4 O8 S4 -","4","1","VM2262","Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G.","Crystal structure of 2-(2,5-dimethoxyphenyl)benzo[<i>d</i>]thiazole","Acta Crystallographica Section E","2022","78","4","445","448","10.1107/S2056989022003279","","","0.71073","MoKα","","0.0302","0.0272","","","0.082","0.0838","","","","","","1.035","","","","has coordinates,has Fobs","274189","2022-04-01","02:08:17",""
"2244065","19.6562","0.0014","7.5587","0.0003","26.4903","0.0016","90","","109.762","0.005","90","","3704","0.4","296","2","296","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","(<i>E</i>)-3-({6-[2-(4-Chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate","","- C18 H19 Cl2 N3 O3 -","- C18 H19 Cl2 N3 O3 -","- C144 H152 Cl16 N24 O24 -","8","1","JQ2014","Daoui, Said; Çınar, Emine Berrin; Dege, Necmi; Benchat, Noureddine; Saif, Eiad; Karrouchi, Khalid","Crystal structure of (<i>E</i>)-3-({6-[2-(4-chlorophenyl)ethenyl]-3-oxo-2,3-dihydropyridazin-4-yl}methyl)pyridin-1-ium chloride dihydrate","Acta Crystallographica Section E","2022","78","4","458","462","10.1107/S2056989022003346","","","0.71073","MoKα","","0.0964","0.0499","","","0.121","0.1421","","","","","","0.982","","","","has coordinates,has Fobs","274190","2022-04-01","02:08:48",""
"2244066","5.87685","0.00019","7.5999","0.0003","28.4578","0.0011","90","","90.604","0.003","90","","1270.95","0.08","123","","123","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","<i>N</i>-(1<i>H</i>-Indol-2-ylmethylidene)-4-methoxyaniline","","- C16 H14 N2 O -","- C16 H14 N2 O -","- C64 H56 N8 O4 -","4","1","YK2166","Taneda, Masatsugu; Nishi, Masato; Kubono, Koji; Kashiwagi, Yukiyasu; Matsumoto, Taisuke","Crystal structure of <i>N</i>-(1<i>H</i>-indol-2-ylmethylidene)-4-methoxyaniline","Acta Crystallographica Section E","2022","78","4","449","452","10.1107/S2056989022002973","","x-ray","0.71073","MoKα","","0.0563","0.0487","","","0.1214","0.1266","","","","","","1.049","","","","has coordinates,has Fobs","274191","2022-04-01","02:09:21",""
"2244067","7.9106","0.0003","10.4468","0.0004","15.5735","0.0005","79.988","0.003","77.717","0.003","77.909","0.003","1218.33","0.08","100","","100","","","","","","","","","3","P -1","-P 1","2","","<i>anti</i>-10-Butyl-10,11,22,23-tetrahydro-9<i>H</i>,21<i>H</i>-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-<i>a</i>:5,6-<i>a</i>']diindole","","- C33 H33 N3 -","- C33 H33 N3 -","- C66 H66 N6 -","2","1","YK2167","Kubono, Koji; Tani, Keita; Kashiwagi, Yukiyasu; Tani, Fumito; Matsumoto, Taisuke","Synthesis and crystal structure of <i>anti</i>-10-butyl-10,11,22,23-tetrahydro-9<i>H</i>,21<i>H</i>-5,8:15,12-bis(metheno)[1,5,11]triazacyclohexadecino[1,16-<i>a</i>:5,6-<i>a</i>']diindole","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022003383","","","1.54184","CuKα","","0.0479","0.0442","","","0.1148","0.118","","","","","","1.05","","","","has coordinates,has Fobs","274370","2022-04-06","02:17:26",""
"2244068","15.5436","0.0006","8.6538","0.0004","16.7362","0.0007","90","","108.628","0.001","90","","2133.27","0.16","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(ammonium) bis[pentaaqua(dimethylformamide)zinc(II)] decavanadate tetrahydrate","","- C6 H50 N4 O44 V10 Zn2 -","- C6 H50 N4 O44 V10 Zn2 -","- C12 H100 N8 O88 V20 Zn4 -","2","0.5","YZ2017","Ebrahimi, Arash; Gyepes, Róbert; Bujdoš, Marek; Krivosudský, Lukáš","Crystal structure of bis(ammonium) bis[pentaaqua(dimethylformamide)zinc(II)] decavanadate tetrahydrate","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022003449","","","0.71073","MoKα","","0.0293","0.0232","","","0.0541","0.0564","","","","","","1.06","","","","has coordinates,has Fobs","274371","2022-04-06","02:19:25",""
"2244069","7.332","0.002","9.886","0.003","13.27","0.004","93.359","0.008","102.703","0.008","92.41","0.008","935.2","0.5","100.15","","100.15","","","","","","","","","5","P -1","-P 1","2","","9,10-Dimethoxy-5,6-dihydro-2H-7λ^5^-[1,3]dioxolo[4,5-<i>g</i>]isoquinolino[3,2-<i>a</i>]isoquinolin-7-ylium chloride methanol monosolvate","","- C21 H22 Cl N O5 -","- C21 H22 Cl N O5 -","- C42 H44 Cl2 N2 O10 -","2","1","YK2164","Kornilova, Tatiana; Glebov, Viktor; Castañeda, Raúl; Timofeeva, Tatiana V.","A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022003309","","","0.71073","MoKα","","0.0412","0.0335","","","0.0893","0.0946","","","","","","1.026","","","","has coordinates,has Fobs","274372","2022-04-06","02:21:16",""
"2244070","21.0939","0.0012","9.252","0.0006","15.0283","0.001","90","","116.211","0.004","90","","2631.4","0.3","296","2","296","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","Bromopropamide","4-Bromo-<i>N</i>-(propylcarbamoyl)benzenesulfonamide","","- C10 H13 Br N2 O3 S -","- C10 H13 Br N2 O3 S -","- C80 H104 Br8 N16 O24 S8 -","8","1","MW2187","Bookwala, Mustafa; Patel, Saloni; Flaherty, Patrick T.; Wildfong, Peter L. D.","Crystal structure of 4-bromo-<i>N</i>-(propylcarbamoyl)benzenesulfonamide","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022003723","","","0.71073","MoKα","","0.0765","0.0364","","","0.0824","0.095","","","","","","1.012","","","","has coordinates,has Fobs","274427","2022-04-08","02:03:32",""
"2244071","8.7856","0.0003","13.1738","0.0006","14.0096","0.0006","67.018","0.003","77.677","0.003","84.22","0.003","1458.1","0.11","200","2","200","2","","","","","","","","7","P -1","-P 1","2","μ~3~-Tetrathioantimonato-tris[(1,4,8,11-tetraazacyclotetradecane)zinc(II)] tetrathioantimonate acetonitrile disolvate dihydrate","μ~3~-Tetrathioantimonato-tris[(cyclam)zinc(II)] tetrathioantimonate acetonitrile disolvate dihydrate","","- C34 H82 N14 O2 S8 Sb2 Zn3 -","- C34 H82 N14 O2 S8 Sb2 Zn3 -","- C34 H82 N14 O2 S8 Sb2 Zn3 -","1","0.5","WM5639","Näther, Christian; Danker, Felix; Bensch, Wolfgang","Crystal structure of μ~3~-tetrathioantimonato-tris[(cyclam)zinc(II)] tetrathioantimonate acetonitrile disolvate dihydrate showing Zn disorder over the cyclam ring planes (cyclam = 1,4,8,11-tetraazacyclotetradecane)","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022003759","","","0.71073","MoKα","","0.0344","0.0289","","","0.0744","0.0766","","","","","","1.017","","","","has coordinates,has disorder,has Fobs","274505","2022-04-13","02:00:05",""
"2244072","9.6519","0.0006","28.312","0.0016","11.1909","0.0006","90","","92.154","0.001","90","","3055.9","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1,2,3,4-Tetrachloro-5,6-diiodobenzene–\ 4-[2,4-diphenyl-3-(pyridin-4-yl)cyclobutyl]pyridine (1/1)","","- C32 H22 Cl4 I2 N2 -","- C32 H22 Cl4 I2 N2 -","- C128 H88 Cl16 I8 N8 -","4","1","DX2043","Dunning, Taylor J.; Bosch, Eric; Groeneman, Ryan H.","Halogen-bonded zigzag molecular network based upon 1,2-diiodoperchlorobenzene and the photoproduct <i>rctt</i>-1,3-bis(pyridin-4-yl)-2,4-diphenylcyclobutane","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004200","","","0.71073","MoKα","","0.0567","0.0557","","","0.1177","0.118","","","","","","1.391","","","","has coordinates,has Fobs","274652","2022-04-23","01:46:56",""
"2244073","7.8601","0.0014","9.8884","0.0017","18.19","0.003","90","","98.677","0.003","90","","1397.6","0.4","153","2","153","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","{2-[({2-[(2-Aminoethyl-κ<i>N</i>)(methyl)amino-κ<i>N</i>]ethyl}imino-κ<i>N</i>)methyl]benzenethiolato-κ<i>S</i>}nickel(II) chloride","","- C12 H18 Cl N3 Ni S -","- C12 H18 Cl N3 Ni S -","- C48 H72 Cl4 N12 Ni4 S4 -","4","1","DJ2045","Hirotsu, Masakazu; Sanou, Junhei; Nakae, Toyotaka; Matsunaga, Takumi; Kinoshita, Isamu","Crystal structures and electrochemical properties of nickel(II) complexes with <i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>-tetradentate Schiff base ligands","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022003954","","","0.71075","MoKα","","0.0314","0.0241","","","0.0542","0.0571","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","274653","2022-04-23","01:47:41",""
"2244074","8.725","0.003","10.507","0.004","11.316","0.004","98.065","0.004","101.274","0.006","96.15","0.005","997.6","0.6","153","2","153","2","","","","","","","","8","P -1","-P 1","2","","[2-({[2-(Piperazin-1-yl-κ^2^<i>N</i>^1^,<i>N</i>^4^)ethyl]imino-κ<i>N</i>}methyl)benzenethiolato-κ<i>S</i>]nickel(II) hexafluorophosphate dichloromethane monosolvate","","- C14 H20 Cl2 F6 N3 Ni P S -","- C14 H20 Cl2 F6 N3 Ni P S -","- C28 H40 Cl4 F12 N6 Ni2 P2 S2 -","2","1","","Hirotsu, Masakazu; Sanou, Junhei; Nakae, Toyotaka; Matsunaga, Takumi; Kinoshita, Isamu","Crystal structures and electrochemical properties of nickel(II) complexes with <i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>-tetradentate Schiff base ligands","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022003954","","","0.71075","MoKα","","0.0539","0.0368","","","0.082","0.0871","","","","","","0.93","","","","has coordinates,has Fobs","274653","2022-04-23","01:47:45",""
"2244075","7.738","0.001","9.32","0.001","13.949","0.002","94.46","0.01","95.04","0.01","104.71","0.02","964","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","4-(4-Nitrophenyl)piperazin-1-ium 4-bromobenzoate dihydrate","","- C17 H22 Br N3 O6 -","- C17 H22 Br N3 O6 -","- C34 H44 Br2 N6 O12 -","2","1","EX2056","Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago","Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004157","","x-ray","0.71073","MoKα","","0.0549","0.0366","","","0.0984","0.1036","","","","","","1.041","","","","has coordinates,has Fobs","274714","2022-04-27","01:54:05",""
"2244076","7.7652","0.0004","9.2852","0.0005","13.93","0.001","94.985","0.005","95.331","0.005","104.875","0.006","960.09","0.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","4-(4-Nitrophenyl)piperazin-1-ium 4-iodobenzoate dihydrate","","- C17 H22 I N3 O6 -","- C17 H22 I N3 O6 -","- C34 H44 I2 N6 O12 -","2","1","EX2056","Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago","Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004157","","x-ray","0.71073","MoKα","","0.0386","0.0287","","","0.0651","0.069","","","","","","1.029","","","","has coordinates,has Fobs","274714","2022-04-27","01:54:05",""
"2244077","9.636","0.001","10.301","0.001","10.867","0.001","103.9","0.01","108.32","0.01","112.96","0.01","857.8","0.2","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","4-(4-Nitrophenyl)piperazin-1-ium 4-hydroxybenzoate monohydrate","","- C17 H21 N3 O6 -","- C17 H21 N3 O6 -","- C34 H42 N6 O12 -","2","1","EX2056","Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago","Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004157","","x-ray","0.71073","MoKα","","0.0652","0.0429","","","0.0935","0.1058","","","","","","1.051","","","","has coordinates,has Fobs","274714","2022-04-27","01:54:06",""
"2244078","6.1136","0.0005","7.6965","0.0007","19.708","0.002","79.577","0.008","87.162","0.008","86.699","0.008","909.79","0.15","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","4-(4-Nitrophenyl)piperazin-1-ium 4-methylbenzoate monohydrate","","- C18 H23 N3 O5 -","- C18 H23 N3 O5 -","- C36 H46 N6 O10 -","2","1","EX2056","Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago","Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004157","","x-ray","0.71073","MoKα","","0.108","0.0533","","","0.1146","0.1377","","","","","","1.009","","","","has coordinates,has Fobs","274714","2022-04-27","01:54:06",""
"2244079","15.808","0.001","7.5198","0.0007","31.02","0.002","90","","92.561","0.007","90","","3683.8","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-(4-Nitrophenyl)piperazin-1-ium 4-methoxybenzoate hemihydrate","","- C36 H44 N6 O11 -","- C36 H44 N6 O11 -","- C144 H176 N24 O44 -","4","1","EX2056","Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago","Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004157","","x-ray","0.71073","MoKα","","0.2248","0.074","","","0.123","0.169","","","","","","0.998","","","","has coordinates,has disorder,has Fobs","274714","2022-04-27","01:54:06",""
"2244080","7.874","0.001","9.263","0.001","27.996","0.003","81.03","0.006","85.675","0.006","68.229","0.005","1872.8","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","4-(4-Nitrophenyl)piperazin-1-ium 4-ethoxybenzoate","","- C19 H23 N3 O5 -","- C19 H23 N3 O5 -","- C76 H92 N12 O20 -","4","2","EX2056","Mahesha, Ninganayaka; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Abdelbaky, Mohammed S. M.; Garcia-Granda, Santiago","Crystal structures of six 4-(4-nitrophenyl)piperazin-1-ium salts","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004157","","x-ray","0.71073","MoKα","","0.1263","0.0606","","","0.1133","0.1366","","","","","","1.045","","","","has coordinates,has Fobs","274714","2022-04-27","01:54:06",""
"2244081","4.1549","0.0004","28.708","0.003","13.2735","0.0013","90","","95.564","0.002","90","","1575.8","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Bromidobis(2,3-dihydro-1<i>H</i>-1,3-benzodiazole-2-thione)copper(I)","","- C14 H12 Br Cu N4 S2 -","- C14 H12 Br Cu N4 S2 -","- C56 H48 Br4 Cu4 N16 S8 -","4","1","HB7984","Chooto, Pipat; Saithong, Saowanit; Aemaeg, Weena; Vataporn, Siriwan; Pakawatchai, Chaveng; Innuphat, Chalermpol; Duangthong, Supunnee; Puetpaiboon, Walailak","Syntheses, crystal structures and Hirshfeld surface analyses of bis(2-mercaptobenzimidazole)bromo- and iodocopper(I) complexes","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004224","","","0.71073","MoKα","","0.0564","0.0408","","","0.0868","0.093","","","","","","1.084","","","","has coordinates,has Fobs","274715","2022-04-27","01:55:08",""
"2244082","4.5154","0.0003","22.2157","0.0015","20.4062","0.0014","90","","94.818","0.001","90","","2039.8","0.2","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","Bis(2,3-dihydro-1<i>H</i>-1,3-benzodiazole-2-thione)iodidocopper(I) acetone solvate","","- C17 H18 Cu I N4 O S2 -","- C17 H18 Cu I N4 O S2 -","- C68 H72 Cu4 I4 N16 O4 S8 -","4","1","HB7984","Chooto, Pipat; Saithong, Saowanit; Aemaeg, Weena; Vataporn, Siriwan; Pakawatchai, Chaveng; Innuphat, Chalermpol; Duangthong, Supunnee; Puetpaiboon, Walailak","Syntheses, crystal structures and Hirshfeld surface analyses of bis(2-mercaptobenzimidazole)bromo- and iodocopper(I) complexes","Acta Crystallographica Section E","2022","78","5","","","10.1107/S2056989022004224","","","0.71073","MoKα","","0.0438","0.0386","","","0.0858","0.0892","","","","","","1.076","","","","has coordinates,has Fobs","274715","2022-04-27","01:55:13",""
"2244083","13.06508","0.00016","5.81242","0.00006","41.7384","0.0005","90","","93.3315","0.0011","90","","3164.25","0.06","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-(<i>tert</i>-Butylamino)-3-(2,4,6-trimethylphenyl)propan-2-ol hemihydrate","","- C32 H56 N2 O3 -","- C32 H56 N2 O3 -","- C128 H224 N8 O12 -","4","1","JY2019","Khalilov, Ali N.; Khrustalev, Victor N.; Tereshina, Tatiana A.; Akkurt, Mehmet; Rzayev, Rovnag M.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 1-(<i>tert</i>-butylamino)-3-mesitylpropan-2-ol hemihydrate","Acta Crystallographica Section E","2022","78","5","525","529","10.1107/S2056989022004297","","","1.54184","CuKα","","0.0473","0.0438","","","0.1119","0.1144","","","","","","1.09","","","","has coordinates,has disorder,has Fobs","274830","2022-05-03","02:23:55",""
"2244084","16.0658","0.0002","7.0329","0.0001","12.7934","0.0002","90","","96.847","0.0006","90","","1435.21","0.04","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-1-[2,2-Dibromo-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene","","- C14 H8 Br2 F N3 O2 -","- C14 H8 Br2 F N3 O2 -","- C56 H32 Br8 F4 N12 O8 -","4","1","WM5642","Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Babayeva, Gulnara V.; Khrustalev, Victor N.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[2,2-dibromo-1-(4-nitrophenyl)ethenyl]-2-(4-fluorophenyl)diazene","Acta Crystallographica Section E","2022","78","5","530","535","10.1107/S2056989022004388","","","0.71073","MoKα","","0.0377","0.0344","","","0.0926","0.0955","","","","","","1.049","","","","has coordinates,has Fobs","274831","2022-05-03","02:24:35",""
"2244085","26.5184","0.0015","7.2632","0.0002","15.3622","0.0008","90","","130.906","0.009","90","","2236.3","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Poly[(acetato)aqua(μ~3~-phthalato)europium(III)]","","- C10 H9 Eu O7 -","- C10 H9 Eu O7 -","- C80 H72 Eu8 O56 -","8","1","ZN2019","Jittipiboonwat, Prakottakarn; Chuasaard, Thammanoon; Rujiwatra, Apinpus","Crystal structure and photoluminescent properties of a new Eu^III^–phthalate–acetate coordination polymer","Acta Crystallographica Section E","2022","78","5","536","539","10.1107/S2056989022004339","","x-ray","0.71073","MoKα","","0.0274","0.0239","","","0.0504","0.0524","","","","","","1.054","","","","has coordinates,has Fobs","274832","2022-05-03","02:25:04",""
"2244086","13.229","0.001","10.5551","0.0007","17.8346","0.0013","90","","90","","90","","2490.3","0.3","297","2","297.15","","","","","","","","","5","P b c a","-P 2ac 2ab","61","Baeocystin","3-[2-(Methylazaniumyl)ethyl]-1<i>H</i>-indol-4-yl hydrogen phosphate","","- C11 H15 N2 O4 P -","- C11 H15 N2 O4 P -","- C88 H120 N16 O32 P8 -","8","1","HB8018","Naeem, Marilyn; Sherwood, Alexander M.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The crystal structure of baeocystin","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004467","","","0.71073","MoKα","","0.0483","0.0371","","","0.0888","0.0964","","","","","","1.071","","","","has coordinates,has Fobs","275186","2022-05-07","01:45:32",""
"2244087","10.394","0.0001","26.2421","0.0002","8.986","0.0001","90","","108.056","0.001","90","","2330.32","0.04","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","5-Amino-5'-bromo-2'-oxo-2,3-dihydro-1<i>H</i>-spiro[imidazo[1,2-<i>a</i>]pyridine-7,3'-indoline]-6,8-dicarbonitrile dimethyl sulfoxide disolvate","","- C20 H23 Br N6 O3 S2 -","- C20 H23 Br N6 O3 S2 -","- C80 H92 Br4 N24 O12 S8 -","4","1","ZV2013","Naghiyev, Farid N.; Khrustalev, Victor N.; Novikov, Anton P.; Akkurt, Mehmet; Rzayev, Rovnag M.; Akobirshoeva, Anzurat A.; Mamedov, Ibrahim G.","Crystal structure and Hirshfeld surface analysis of 5-amino-5'-bromo-2'-oxo-2,3-dihydro-1<i>H</i>-spiro[imidazo[1,2-<i>a</i>]pyridine-7,3'-indoline]-6,8-dicarbonitrile dimethyl sulfoxide disolvate","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004741","","","1.54184","CuKα","","0.039","0.0389","","","0.0943","0.0943","","","","","","1.172","","","","has coordinates,has disorder,has Fobs","275319","2022-05-11","01:45:48",""
"2244088","8.7055","0.0003","25.9927","0.0013","13.6479","0.0005","90","","91.864","0.003","90","","3086.6","0.2","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Hypoxanthinium 5-sulfosalicylate dihydrate","6-Oxo-1,9-dihydropurin-7-ium 5-sulfosalicylate dihydrate","","- C12 H14 N4 O9 S -","- C12 H12 N4 O9 S -","- C96 H96 N32 O72 S8 -","8","2","WM5640","Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Perdih, Franc; Jegan Jennifer, Samson; Abdul Razak, Ibrahim","Crystal structures and Hirshfeld surface analyses of hypoxanthine salts involving 5-sulfosalicylate and perchlorate anions","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004753","","","0.71073","MoKα","","0.1","0.0869","","","0.1843","0.1896","","","","","","1.223","","","","has coordinates,has disorder,has Fobs","275426","2022-05-14","01:42:39",""
"2244089","5.0307","0.0006","20.386","0.002","9.0181","0.001","90","","94.233","0.002","90","","922.34","0.18","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Hypoxanthinium perchlorate monohydrate","6-Oxo-1,9-dihydropurin-7-ium perchlorate monohydrate","","- C5 H7 Cl N4 O6 -","- C5 H7 Cl N4 O6 -","- C20 H28 Cl4 N16 O24 -","4","1","WM5640","Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Perdih, Franc; Jegan Jennifer, Samson; Abdul Razak, Ibrahim","Crystal structures and Hirshfeld surface analyses of hypoxanthine salts involving 5-sulfosalicylate and perchlorate anions","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004753","","","0.71073","MoKα","","0.0452","0.0381","","","0.1055","0.1112","","","","","","1.049","","","","has coordinates,has Fobs","275426","2022-05-14","01:42:40",""
"2244090","15.835","0.002","7.0408","0.0008","37.245","0.004","90","","96.464","0.004","90","","4126.1","0.8","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-[8-Phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one","","- C30 H19 N O -","- C30 H19 N O -","- C240 H152 N8 O8 -","8","2","EX2054","Hsiao, Huan-Chang; Chen, Pei-Lin; Chuang, Shih-Ching","Crystal structure and fluorescence of 1-[8-phenyl-9-(phenylethynyl)-4<i>H</i>-benzo[<i>def</i>]carbazol-4-yl]ethan-1-one","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004509","","","0.71073","MoKα","","0.0907","0.0496","","","0.0976","0.113","","","","","","1.003","","","","has coordinates,has Fobs","279947","2022-12-20","10:58:45",""
"2244091","10.1072","0.0003","10.1072","0.0003","18.2874","0.0006","90","","90","","90","","1868.16","0.1","100","1","100","1","","","","","","","","2","P 42/n :2","-P 4bc","86","","Lanthanum telluride (1/1.9)","","- La Te1.9 -","- La Te1.9 -","- La20 Te38 -","20","2.5","WM5644","Poddig, Hagen; Doert, Thomas","LaTe~1.9~: a tenfold superstructure of the ZrSSi type","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004844","","x-ray","0.71073","MoKα","","0.0417","0.0271","","","0.0564","0.0606","","","","","","1.122","","","","has coordinates,has Fobs","275428","2022-05-14","01:43:39",""
"2244092","13.9798","0.0003","11.8411","0.0002","15.7406","0.0003","90","","91.901","0.002","90","","2604.21","0.09","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-Benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile","","- C32 H28 N2 O4 -","- C32 H28 N2 O4 -","- C128 H112 N8 O16 -","4","1","WM5643","Naghiyev, Farid N.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004777","","","1.54184","CuKα","","0.0746","0.0738","","","0.1858","0.1866","","","","","","1.108","","","","has coordinates,has Fobs","275429","2022-05-14","01:44:05",""
"2244093","15.5987","0.0003","13.0782","0.0003","11.0396","0.0002","90","","109.063","0.001","90","","2128.6","0.08","125","2","125","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-3-Benzylidene-4-oxopentanoic acid","","- C12 H12 O3 -","- C12 H12 O3 -","- C96 H96 O24 -","8","2","VM2263","Assila, Hamza; Zaoui, Younes; Ameziane El Hassani, Issam; El Ghammarti, Samira; Mague, Joel T.; Taoufik, Jamal; Ramli, Youssef; Ansar, Mhammed","Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-3-benzylidene-4-oxopentanoic acid","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004789","","","1.54178","CuKα","","0.042","0.0371","","","0.0937","0.0977","","","","","","1.039","","","","has coordinates,has Fobs","275430","2022-05-14","01:44:34",""
"2244094","11.4741","0.001","7.677","0.0005","17.2226","0.0014","90","","108.166","0.006","90","","1441.5","0.2","173","2","173","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","2-<i>tert</i>-Butyl-4-methylphenol–\ 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (2/1)","","- C30 H48 N4 O2 -","- C30 H48 N4 O2 -","- C60 H96 N8 O4 -","2","0.5","YZ2019","Rivera, Augusto; Ríos-Motta, Jaime; Bolte, Michael","First hydrogen-bonded adduct of sterically hindered 2-<i>tert</i>-butyl-4-methylphenol (TBMP) with 1,3,6,8-tetraazatricyclo[4.4.1.1^3,8^]dodecane (TATD) <i>via</i> coupling of classical hydrogen bonds and C—H···π non-covalent interactions","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022004972","","","0.71073","MoKα","","0.0575","0.0495","","","0.1268","0.1318","","","","","","1.05","","","","has coordinates,has Fobs","275502","2022-05-18","01:43:32",""
"2244095","10.7979","0.0001","10.2238","0.001","17.7316","0.0002","90","","100.526","0.001","90","","1924.55","0.19","100","2","100","2","","","","","","","","5","I 1 a 1","I -2ya","9","","<i>N</i>-{[5-(4-Methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide","","- C21 H22 N2 O3 S -","- C21 H22 N2 O3 S -","- C84 H88 N8 O12 S4 -","4","1","JY2020","Khrustalev, Victor N.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Potkin, Vladimir I.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of <i>N</i>-{[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl}-1-phenyl-<i>N</i>-(prop-2-en-1-yl)methanesulfonamide","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005035","","","1.54178","CuKα","","0.0452","0.0451","","","0.1244","0.1246","","","","","","1.094","","","","has coordinates,has Fobs","275503","2022-05-18","01:43:59",""
"2244096","11.2574","0.0007","8.8445","0.0005","11.9039","0.0009","90","","110.126","0.008","90","","1112.85","0.14","173","","173","","","","","","","","","5","P 1 21 1","P 2yb","4","<i>N</i>-Benzylcinchonidinium bromide","(<i>R</i>)-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol bromide","","- C26 H29 Br N2 O -","- C26 H29 Br N2 O -","- C52 H58 Br2 N4 O2 -","2","1","PK2664","Janzen, Daron E.; Butler, Maya S.; Reinheimer, Eric W.","Crystal structures of anhydrous and hydrated <i>N</i>-benzylcinchonidinium bromide","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005096","","x-ray","0.71073","MoKα","","0.0615","0.0405","","","0.0777","0.0844","","","","","","1.012","","","","has coordinates,has Fobs","275504","2022-05-18","01:44:56",""
"2244097","9.9254","0.0002","9.9254","0.0002","47.1267","0.0014","90","","90","","90","","4642.62","0.19","173","","173","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","<i>N</i>-Benzylcinchonidinium bromide sesquihydrate","(<i>R</i>)-[(2<i>S</i>,4<i>S</i>,5<i>R</i>)-1-Benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl](quinolin-4-yl)methanol bromide sesquihydrate","","- C26 H32 Br N2 O2.5 -","- C26 H32 Br N2 O2.5 -","- C208 H256 Br8 N16 O20 -","8","1","PK2664","Janzen, Daron E.; Butler, Maya S.; Reinheimer, Eric W.","Crystal structures of anhydrous and hydrated <i>N</i>-benzylcinchonidinium bromide","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005096","","","0.71073","MoKα","","0.0546","0.0509","","","0.1091","0.1105","","","","","","1.054","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2244098","9.2135","0.0004","9.406","0.0004","12.9032","0.0005","79.866","0.002","70","0.002","67.753","0.002","971.17","0.07","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Dichlorido(4-methylaniline-κ<i>N</i>)[<i>N</i>-(4-methylphenyl)-1-(thiophen-2-yl)methanimine-κ<i>N</i>]palladium(II)","","- C19 H20 Cl2 N2 Pd S -","- C19 H20 Cl2 N2 Pd S -","- C38 H40 Cl4 N4 Pd2 S2 -","2","1","TX2049","Butcher, Ray J.; Singh, Puspendra; Shabbani, Gulam","Dichlorido(4-methylaniline-κ<i>N</i>)[<i>N</i>-(4-methylphenyl)-1-(thiophen-2-yl)methanimine-κ<i>N</i>]palladium(II)","Acta Crystallographica Section E","2022","78","6","1","0","10.1107/S2056989022004960","","","0.71073","MoKα","","0.085","0.0454","","","0.0792","0.0897","","","","","","1.041","","","","has coordinates,has Fobs","275507","2022-05-18","01:46:35",""
"2244099","6.7641","0.0003","6.9254","0.0003","31.4538","0.0014","90","","90","","90","","1473.42","0.11","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","(1a<i>S</i>,3a<i>R</i>,4a<i>S</i>,5a<i>R</i>)-15-Acetoxylinden-7(11),8-trieno-12,8-lactone","(4a<i>R</i>,5<i>S</i>,5a<i>R</i>,6a<i>S</i>,6b<i>R</i>)-5-(Acetoxymethyl)-4a,5,5a,6,6a,6b-hexahydro-3,6b-dimethylcyclopropa[2,3]indeno[5,6-<i>b</i>]furan-2(4<i>H</i>)-one","","- C17 H20 O4 -","- C17 H20 O4 -","- C68 H80 O16 -","4","1","ZN2018","Lu, Qiang-Qiang; Shi, Xin-Wei; Zhou, Ya-Fu; Cui, Xin-Ai; Wang, Hong","Crystal structure and Hirshfeld analysis of (1a<i>S</i>,3a<i>R</i>,4a<i>S</i>,5a<i>R</i>)-15-acetoxylinden-7(11),8-trieno-12,8-lactone","Acta Crystallographica Section E","2022","78","6","1","0","10.1107/S2056989022004625","","","0.71073","MoKα","","0.0842","0.0505","","","0.1014","0.1168","","","","","","1.054","","","","has coordinates,has Fobs","275591","2022-05-21","02:01:57",""
"2244100","4.8487","0.0004","18.4455","0.0015","9.0782","0.0007","90","","94.808","0.001","90","","809.07","0.11","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Hypoxanthinium bromide monohydrate","6-Oxo-6,9-dihydro-1<i>H</i>-purin-7-ium bromide monohydrate","","- C5 H7 Br N4 O2 -","- C5 H7 Br N4 O2 -","- C20 H28 Br4 N16 O8 -","4","1","JQ2017","Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Dhivya, Durairaj; Jegan Jennifer, Samson; Abdul Razak, Ibrahim","A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005278","","","0.71073","MoKα","","0.0276","0.0213","","","0.0536","0.0561","","","","","","1.049","","","","has coordinates,has Fobs","275592","2022-05-21","02:02:36",""
"2244101","4.9225","0.0002","22.7572","0.0017","7.5601","0.0005","90","","103.003","0.003","90","","825.18","0.09","303","2","303","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Xanthinium bromide monohydrate","2,6-Dioxo-2,3,6,9-tetrahydro-1<i>H</i>-purin-7-ium bromide monohydrate","","- C5 H7 Br N4 O3 -","- C5 H7 Br N4 O3 -","- C20 H28 Br4 N16 O12 -","4","1","JQ2017","Sathya, Udhayasuriyan; Nirmalram, Jeyaraman Selvaraj; Gomathi, Sundaramoorthy; Dhivya, Durairaj; Jegan Jennifer, Samson; Abdul Razak, Ibrahim","A study of the crystal structures, supramolecular patterns and Hirshfeld surfaces of bromide salts of hypoxanthine and xanthine","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005278","","","0.71073","MoKα","","0.0621","0.036","","","0.0687","0.0802","","","","","","1.1","","","","has coordinates,has Fobs","275592","2022-05-21","02:02:37",""
"2244102","25.3144","0.0003","9.25765","0.00011","15.6778","0.0002","90","","97.8724","0.001","90","","3639.49","0.08","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2-Amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4<i>H</i>-chromene-3-carbonitrile","","- C22 H20 N2 O2 -","- C22 H20 N2 O2 -","- C176 H160 N16 O16 -","8","1","HB8021","Hebishy, Ali M. S.; Elgemeie, Galal H.; Ali, Rasha A. E.; Jones, Peter G.","Crystal structure of 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-4-(naphthalen-2-yl)-5-oxo-4<i>H</i>-chromene-3-carbonitrile","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005199","","","1.54184","CuKα","","0.0373","0.0355","","","0.0848","0.086","","","","","","1.067","","","","has coordinates,has Fobs","275593","2022-05-21","02:03:09",""
"2244103","12.0085","0.0001","12.4719","0.0001","15.4909","0.0001","90","","94.489","0.001","90","","2312.94","0.03","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Methyl 4'-amino-3',5'-dicyano-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indolin]-3'-ene-5'-carboximidate","","- C23 H16 N6 O3 -","- C23 H16 N6 O3 -","- C92 H64 N24 O12 -","4","1","DX2045","Naghiyev, Farid N.; Khrustalev, Victor N.; Fortalnova, Elena A.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of methyl 4'-amino-3',5'-dicyano-2,2''-dioxodispiro[indoline-3,1'-cyclopentane-2',3''-indolin]-3'-ene-5'-carboximidate with an unknown solvent","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005370","","","1.54184","CuKα","","0.047","0.0457","","","0.1269","0.1283","","","","","","1.042","","","","has coordinates,has Fobs","275636","2022-05-25","01:56:03",""
"2244104","11.0812","0.0002","7.63258","0.00017","23.7986","0.0005","90","","90","","90","","2012.84","0.07","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","Hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate","","- C14 H26 Ni O14 -","- C14 H26 Ni O14 -","- C56 H104 Ni4 O56 -","4","0.5","YZ2020","Ruzmetov, Abror; Ibragimov, Aziz; Ashurov, Jamshid; Boltaeva, Zebo; Ibragimov, Bakhtiyar; Usmanov, Sultan","Synthesis, crystal structure and Hirshfeld surface analysis of hexaaquanickel(II) bis(4-hydroxybenzoate) dihydrate","Acta Crystallographica Section E","2022","78","6","","","10.1107/S205698902200531X","","","1.54184","CuKα","","0.04","0.0338","","","0.0964","0.1012","","","","","","1.05","","","","has coordinates,has Fobs","275637","2022-05-25","01:56:36",""
"2244105","7.865","0.0005","9.9173","0.0006","12.2291","0.0007","90","","100.836","0.002","90","","936.86","0.1","276","2","276","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2,4,6-Triaminopyrimidine-1,3-diium dinitrate","","- C4 H9 N7 O6 -","- C4 H9 N7 O6 -","- C16 H36 N28 O24 -","4","1","MW2185","Dilshad, Sumra; Çınar, Emine Berrin; Ali, Arif; Ahmed, Adeeba; Alam, Mohd Jane; Ahmad, Musheer; Ahmad, Aiman; Dege, Necmi; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of 2,4,6-triaminopyrimidine-1,3-diium dinitrate","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005333","","","0.71073","MoKα","","0.046","0.0399","","","0.1041","0.1099","","","","","","1.074","","","","has coordinates,has Fobs","275667","2022-05-27","01:55:44",""
"2244106","6.6235","0.0001","25.1848","0.0003","9.8283","0.0001","90","","96.504","0.001","90","","1628.92","0.04","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-(4-Chlorophenyl)-4-(dimethoxymethyl)-5-phenyl-1,3-thiazole","","- C18 H16 Cl N O2 S -","- C18 H16 Cl N O2 S -","- C72 H64 Cl4 N4 O8 S4 -","4","1","HB8023","Guseinov, Firudin I.; Kobrakov, Konstantin I.; Shuvalova, Elena V.; Tuzharov, Egor I.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of 2-(4-chlorophenyl)-4-(dimethoxymethyl)-5-phenyl-1,3-thiazole","Acta Crystallographica Section E","2022","78","6","","","10.1107/S2056989022005564","","x-ray","1.54184","CuKα","","0.0565","0.0549","","","0.1522","0.153","","","","","","1.118","","","","has coordinates,has Fobs","275668","2022-05-27","01:56:13",""
"2244107","18.7222","0.0014","9.787","0.0006","16.9398","0.0015","90","","113.758","0.004","90","","2840.9","0.4","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4,6-Diacetylresorcinol–1-aminopyrene (2/1)","","- C36 H31 N O8 -","- C36 H31 N O8 -","- C144 H124 N4 O32 -","4","0.5","YK2169","Magrashi, Maryam Ali; Aazam, Elham Shafik","The co-crystal 4,6-diacetylresorcinol–1-aminopyrene (2/1)","Acta Crystallographica Section E","2022","78","6","679","681","10.1107/S2056989022005588","","","0.71073","MoKα","","0.0686","0.0611","","","0.1492","0.1529","","","","","","1.151","","","","has coordinates,has disorder,has Fobs","275714","2022-06-01","02:04:31",""
"2244108","10.0939","0.0005","9.6423","0.0005","10.2799","0.0005","90","","115.531","0.002","90","","902.83","0.08","172","2","172","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Chloro-<i>N</i>-(4-methoxyphenyl)acetamide","","- C9 H10 Cl N O2 -","- C9 H10 Cl N O2 -","- C36 H40 Cl4 N4 O8 -","4","1","VM2264","Missioui, Mohcine; Guerrab, Walid; Nchioua, Intissar; El Moutaouakil Ala Allah, Abderrazzak; Kalonji Mubengayi, Camille; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef","Crystal structure and Hirshfeld surface analysis of 2-chloro-<i>N</i>-(4-methoxyphenyl)acetamide","Acta Crystallographica Section E","2022","78","7","","","10.1107/S205698902200576X","","","0.71073","MoKα","","0.0384","0.0323","","","0.0864","0.0913","","","","","","1.103","","","","has coordinates,has Fobs","275902","2022-06-08","02:17:43",""
"2244109","20.8269","0.0002","9.09843","0.0001","9.0158","0.0001","90","","90","","90","","1708.42","0.03","100","2","100","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","2,2'-(Phenylazanediyl)bis(1-phenylethan-1-one)","","- C22 H19 N O2 -","- C22 H19 N O2 -","- C88 H76 N4 O8 -","4","0.5","TX2050","Naghiyev, Farid N.; Khrustalev, Victor N.; Safronenko, Marina G.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 2,2'-(phenylazanediyl)bis(1-phenylethan-1-one)","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005382","","","1.54184","CuKα","","0.0517","0.0505","","","0.1407","0.1418","","","","","","1.089","","","","has coordinates,has Fobs","275903","2022-06-08","02:18:07",""
"2244110","21.1019","0.0003","9.01359","0.00011","10.03985","0.00011","90","","96.1425","0.0011","90","","1898.65","0.04","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Bromo-2-[3-methyl-5-(2,4,6-trimethylbenzyl)oxazolidin-2-yl]phenol","","- C20 H24 Br N O2 -","- C20 H24 Br N O2 -","- C80 H96 Br4 N4 O8 -","4","1","TX2051","Khalilov, Ali N.; Khrustalev, Victor N.; Fortalnova, Elena A.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 4-bromo-2-[3-methyl-5-(2,4,6-trimethylbenzyl)oxazolidin-2-yl]phenol","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005928","","","1.54184","CuKα","","0.0357","0.0334","","","0.0942","0.0958","","","","","","1.072","","","","has coordinates,has Fobs","275968","2022-06-11","01:49:40",""
"2244111","8.5167","0.0004","7.8697","0.0004","13.1617","0.0007","90","","94.89","0.005","90","","878.94","0.08","298","0.4","298","0.4","","","","","","","","6","P 1 21 1","P 2yb","4","","Dichloridobis(quinoline <i>N</i>-oxide-κ<i>O</i>)zinc(II)","","- C18 H14 Cl2 N2 O2 Zn -","- C18 H14 Cl2 N2 O2 Zn -","- C36 H28 Cl4 N4 O4 Zn2 -","2","1","ZV2014","Padgett, Clifford W.; Lynch, Will E.; Groneck, Erin N.; Raymundo, Melina; Adams, Desiree","Crystal structures of three zinc(II) halide coordination complexes with quinoline <i>N</i>-oxide","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005953","","x-ray","0.71073","MoKα","","0.0693","0.044","","","0.067","0.0773","","","","","","1.029","","","","has coordinates,has Fobs","275969","2022-06-11","01:50:28",""
"2244112","16.3922","0.0011","7.3527","0.0006","15.5809","0.001","90","","97.113","0.006","90","","1863.5","0.2","297.8","0.3","297.8","0.3","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Dibromidobis(quinoline <i>N</i>-oxide-κ<i>O</i>)zinc(II)","","- C18 H14 Br2 N2 O2 Zn -","- C18 H14 Br2 N2 O2 Zn -","- C72 H56 Br8 N8 O8 Zn4 -","4","1","ZV2014","Padgett, Clifford W.; Lynch, Will E.; Groneck, Erin N.; Raymundo, Melina; Adams, Desiree","Crystal structures of three zinc(II) halide coordination complexes with quinoline <i>N</i>-oxide","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005953","","x-ray","0.71073","MoKα","","0.0883","0.0416","","","0.0729","0.0903","","","","","","1.015","","","","has coordinates,has Fobs","275969","2022-06-11","01:50:29",""
"2244113","16.7231","0.0007","7.6155","0.0004","15.8689","0.0007","90","","97.192","0.004","90","","2005.08","0.16","297.4","0.5","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Diiodidodobis(quinoline <i>N</i>-oxide-κ<i>O</i>)zinc(II)","","- C18 H14 I2 N2 O2 Zn -","- C18 H14 I2 N2 O2 Zn -","- C72 H56 I8 N8 O8 Zn4 -","4","1","ZV2014","Padgett, Clifford W.; Lynch, Will E.; Groneck, Erin N.; Raymundo, Melina; Adams, Desiree","Crystal structures of three zinc(II) halide coordination complexes with quinoline <i>N</i>-oxide","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005953","","","0.71073","MoKα","","0.0536","0.0349","","","0.0726","0.0851","","","","","","1.069","","","","has coordinates,has Fobs","275969","2022-06-11","01:50:29",""
"2244114","8.6752","0.0002","8.8765","0.0002","20.2299","0.0006","78.107","0.002","87.922","0.002","89.512","0.002","1523.37","0.07","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","<i>rac</i>-2-[7-Methyl-4-(4-methylphenyl)-4-(phenylimino)-6,6-bis(propan-2-yl)-3-oxa-4λ^6^-thia-5-aza-6-silaoct-4-en-1-yl]-2,3-dihydro-1<i>H</i>-isoindole-1,3-dione","","- C32 H41 N3 O3 S Si -","- C32 H41 N3 O3 S Si -","- C64 H82 N6 O6 S2 Si2 -","2","1","ZL5029","Friedrich, Erik; Heinrich, Timo; Rosenberger, Lara; Krier, Mireille; Marek, Stephanie; Reggelin, Michael","Synthesis and crystal structure of <i>rac</i>-2-(1,3-dioxoisoindolin-2-yl)ethyl 4-methyl-<i>N</i>-phenyl-<i>N</i>'-(triisopropylsilyl)benzenesulfondiimidoate: the first member of a new substance class","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005904","","x-ray","1.54184","CuKα","","0.0518","0.0408","","","0.103","0.1083","","","","","","1.054","","","","has coordinates,has Fobs","275970","2022-06-11","01:51:10",""
"2244115","16.4968","0.001","14.8697","0.0009","16.1836","0.0009","90","","114.879","0.003","90","","3601.5","0.4","99.9","","99.9","","","","","","","","","4","C 1 c 1","C -2yc","9","","Ethyl 5-methyl-3-(10-nitroanthracen-9-yl)isoxazole-4-carboxylate","","- C21 H16 N2 O5 -","- C21 H16 N2 O5 -","- C168 H128 N16 O40 -","8","2","HB8020","Li, Chun; Weaver, Matthew J.; Campbell, Michael J.; Natale, Nicholas R.","Syntheses and crystal structures of a nitro–anthracene–isoxazole and its oxidation product","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005710","","","0.71073","MoKα","","0.0863","0.0587","","","0.1416","0.1584","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","275971","2022-06-11","01:51:52",""
"2244116","8.2862","0.0004","23.5895","0.0011","8.6219","0.0004","90","","97.728","0.002","90","","1669.99","0.14","100.01","","100.01","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 3-(9-hydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-5-methylisoxazole-4-carboxylate","","- C21 H17 N O5 -","- C21 H17 N O5 -","- C84 H68 N4 O20 -","4","1","HB8020","Li, Chun; Weaver, Matthew J.; Campbell, Michael J.; Natale, Nicholas R.","Syntheses and crystal structures of a nitro–anthracene–isoxazole and its oxidation product","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022005710","","","0.71073","MoKα","","0.0711","0.0512","","","0.1072","0.1142","","","","","","1.128","","","","has coordinates,has Fobs","275971","2022-06-11","01:51:53",""
"2244117","13.8678","0.0005","13.5442","0.0005","8.3017","0.0003","90","","90","","90","","1559.29","0.1","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","","(<i>E</i>)-2-(4-Bromophenyl)-1-[2,2-dibromo-1-(4-nitrophenyl)ethenyl]diazene","","- C14 H8 Br3 N3 O2 -","- C14 H8 Br3 N3 O2 -","- C56 H32 Br12 N12 O8 -","4","1","YK2170","Akkurt, Mehmet; Yıldırım, Sema Öztürk; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Niyazova, Ayten A.; Khrustalev, Victor N.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-2-(4-bromophenyl)-1-[2,2-dibromo-1-(4-nitrophenyl)ethenyl]diazene","Acta Crystallographica Section E","2022","78","7","","","10.1107/S205698902200620X","","","0.71073","MoKα","","0.0489","0.0333","","","0.0769","0.0847","","","","","","1.023","","","","has coordinates,has Fobs","276079","2022-06-17","01:55:24",""
"2244118","19.998","0.003","9.7472","0.0009","23.54","0.003","90","","90","","90","","4588.5","1","173","2","173","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","2-(2-Hydroxyphenyl)-1,3-bis(4-methoxybenzyl)-1,3-diazinan-5-ol","","- C26 H30 N2 O4 -","- C26 H30 N2 O4 -","- C208 H240 N16 O32 -","8","1","JQ2018","Rivera, Augusto; Ríos-Motta, Jaime; Bolte, Michael","Synthesis and crystal structure of 2-(2-hydroxyphenyl)-1,3-bis(4-methoxybenzyl)-1,3-diazinan-5-ol","Acta Crystallographica Section E","2022","78","7","","","10.1107/S2056989022006508","","","0.71073","MoKα","","0.1354","0.0601","","","0.09","0.1086","","","","","","0.954","","","","has coordinates,has disorder,has Fobs","276377","2022-06-29","01:55:26",""
"2244119","17.47811","0.0001","8.9357","0.00006","17.36177","0.0001","90","","90","","90","","2711.55","0.03","100","0.1","100","0.1","","","","","","","","5","P b c n","-P 2n 2ab","60","","Tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II)","","- C26 H28 Mn N6 S2 -","- C26 H28 Mn N6 S2 -","- C104 H112 Mn4 N24 S8 -","4","0.5","HB8024","Ceglarska, Magdalena; Krebs, Christoph; Näther, Christian","Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II) and tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)","Acta Crystallographica Section E","2022","78","7","755","760","10.1107/S2056989022006491","","x-ray","1.54184","CuKα","","0.0282","0.0277","","","0.0777","0.0782","","","","","","1.066","","","","has coordinates,has Fobs","276466","2022-07-01","01:56:49",""
"2244120","17.3733","0.0001","8.94119","0.00005","17.24862","0.0001","90","","90","","90","","2679.37","0.03","99.99","0.1","99.99","0.1","","","","","","","","5","P b c n","-P 2n 2ab","60","","Tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)","","- C26 H28 Fe N6 S2 -","- C26 H28 Fe N6 S2 -","- C104 H112 Fe4 N24 S8 -","4","0.5","","Ceglarska, Magdalena; Krebs, Christoph; Näther, Christian","Syntheses, crystal structures and properties of tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)manganese(II) and tetrakis(3-methylpyridine-κ<i>N</i>)bis(isothiocyanato-κ<i>N</i>)iron(II)","Acta Crystallographica Section E","2022","78","7","755","760","10.1107/S2056989022006491","","x-ray","1.54184","CuKα","","0.0261","0.0256","","","0.0723","0.0728","","","","","","1.056","","","","has coordinates,has Fobs","276466","2022-07-01","01:56:50",""
"2244121","11.6365","0.0003","11.6365","0.0003","16.304","0.0004","90","","90","","90","","2207.69","0.1","300","2","300","2","","","","","","","","4","I 41/a :2","-I 4ad","88","","Nonastrontium dilanthanum tetrakis[orthotungstate(VI)]","","- La2 O24 Sr9 W4 -","- La2.0002 O24 Sr8.9998 W4 -","- La8.0008 O96 Sr35.9992 W16 -","4","0.25","WM5650","Simura, Rayko; Watanabe, Tomoki; Yamane, Hisanori","Sr~9~La~2~(WO~6~)~4~ containing [WO~6~] octahedra","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022006648","","","0.71073","MoKα","","0.028","0.0252","","","0.0458","0.0464","","","","","","1.366","","","","has coordinates,has Fobs","276583","2022-07-06","01:49:36",""
"2244122","14.416","0.003","5.8569","0.001","25.354","0.005","90","","96.116","0.003","90","","2128.5","0.7","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","8-Hexyloxy-2-[(<i>Z</i>)-2-(naphthalen-2-yl)ethenyl]quinoline","","- C27 H27 N O -","- C27 H27 N O -","- C108 H108 N4 O4 -","4","1","ZV2017","Liu, Xiaozhou; Wang, Lu; Feng, Ying; Cui, Deliang; Liu, Zhi","Crystal structure of 8-hexyloxy-2-[(<i>Z</i>)-2-(naphthalen-2-yl)ethenyl]quinoline","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022006740","","","0.71073","MoKα","","0.1086","0.0445","","","0.1142","0.1404","","","","","","1","","","","has coordinates,has Fobs","276584","2022-07-06","01:50:15",""
"2244123","9.255","0.0006","9.255","0.0006","11.4441","0.0008","90","","90","","120","","848.92","0.1","100","2","100","2","","","","","","","","5","P 63","P 6c","173","","Tribarium hexahydroxidostannate(IV) bis[selenate(VI)] trihydrate","","- Ba3 H12 O17 Se2 Sn -","- Ba3 H12 O17 Se2 Sn -","- Ba6 H24 O34 Se4 Sn2 -","2","0.333333","PK2667","Reuter, Hans; Kamaha, Shouassi","Ba~3~[Sn(OH)~6~][SeO~4~]~2~·3H~2~O, a hydrated 1:2 double salt of barium hexahydroxidostannate(IV) and barium selenate(VI)","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007198","","","0.71073","MoKα","","0.0081","0.0081","","","0.0179","0.0179","","","","","","1.127","","","","has coordinates,has Fobs","276893","2022-07-23","04:06:02",""
"2244124","7.3729","0.0006","8.4842","0.0007","15.5411","0.0013","88.954","0.004","81.333","0.004","89.352","0.003","960.85","0.14","296","2","296","2","","","","","","","","4","P -1","-P 1","2","1-(2-Methoxyphenyl)piperazinium 3,5-dintrosalicylate","4-(2-Methoxyphenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate","","- C18 H20 N4 O8 -","- C18 H20 N4 O8 -","- C36 H40 N8 O16 -","2","1","","Subha, Veerappan; Seethalakshmi, Thangaraj; Balakrishnan, Thangavelu; Percino, M. Judith; Venkatesan, Perumal","Crystal structure of 4-(2-methoxyphenyl)piperazin-1-ium 3,5-dintrosalicylate","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022006831","","","0.71073","MoKα","","0.1005","0.048","","","0.1108","0.1395","","","","","","1.023","","","","has coordinates,has disorder","276894","2022-07-23","04:06:23",""
"2244125","9.2008","0.0004","9.3137","0.0004","10.647","0.0004","86.551","0.002","79.378","0.002","72.369","0.002","854.61","0.06","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Hexaaquacobalt bis(2-methyl-1<i>H</i>-imidazol-3-ium) tetraaquabis(benzene-1,3,5-tricarboxylato-κ<i>O</i>)cobalt","","- C26 H40 Co2 N4 O22 -","- C26 H40 Co2 N4 O22 -","- C26 H40 Co2 N4 O22 -","1","0.5","JQ2016","Velazquez-Garcia, Jose de Jesus; Techert, Simone","Synthesis and structure of hexaaquacobalt bis(2-methyl-1<i>H</i>-imidazol-3-ium) tetraaquabis(benzene-1,3,5-tricarboxylato-κ<i>O</i>)cobalt","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007046","","","0.71073","MoKα","","0.0315","0.0263","","","0.0662","0.0693","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","276895","2022-07-23","04:07:01",""
"2244126","7.1426","0.0004","17.0566","0.0009","11.152","0.0006","90","","90","","90","","1358.63","0.13","100","2","100","2","","","","","","","","4","P c a 21","P 2c -2ac","29","4'-ethoxy-4-fluorochalcone","(2<i>E</i>)-1-(4-Ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one","","- C17 H15 F O2 -","- C17 H15 F O2 -","- C68 H60 F4 O8 -","4","1","ZL5033","Bernhard, Merle; Lutter, Jacob C.; Predecki, Allison","Crystal structure of (2<i>E</i>)-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007423","","","0.71073","MoKα","","0.04","0.039","","","0.1032","0.1042","","","","","","1.096","","","","has coordinates,has Fobs","276896","2022-07-23","04:07:22",""
"2244127","10.443","0.0006","18.4563","0.0011","14.2378","0.0009","90","","107.93","0.002","90","","2610.9","0.3","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","10-Benzyl-9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-\ hexahydroacridine-1,8(2<i>H</i>,5<i>H</i>)-dione","","- C31 H35 N O4 -","- C31 H35 N O4 -","- C124 H140 N4 O16 -","4","1","YK2171","Sughanya, V.; Loganathan, B.; Praveenkumar, D.; Ayyappan, J.; Sundararajan, M. L.; Prabhakaran, A.; Dhandapani, A.; Suresh Babu, N.","Crystal structure, Hirshfeld surface and frontier molecular orbital analysis of 10-benzyl-9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2<i>H</i>,5<i>H</i>)-dione","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022006557","","","0.71073","MoKα","","0.1017","0.0518","","","0.1115","0.1453","","","","","","1.02","","","","has coordinates,has Fobs","276897","2022-07-23","04:07:47",""
"2244128","20.4223","0.0003","11.326","0.0002","7.4019","0.0001","90","","98.31","0.001","90","","1694.11","0.05","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[zinc(II)-bis(μ~2~-5-phenyl-1,3,4-oxadiazole-2-thiolato)-κ^2^<i>N</i>^3^:<i>S</i>;κ^2^<i>S</i>: <i>N</i>^3^]","","- C16 H10 N4 O2 S2 Zn -","- C16 H10 N4 O2 S2 Zn -","- C64 H40 N16 O8 S8 Zn4 -","4","0.5","DJ2049","Pirimova, Mehribon; Torambetov, Batirbay; Kadirova, Shakhnoza; Ziyaev, Abdukhakim; Gonnade, Rajesh G.; Ashurov, Jamshid","Synthesis, crystal structure and Hirshfeld surface analysis of a zinc(II) coordination polymer of 5-phenyl-1,3,4-oxadiazole-2-thiolate","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022006922","","x-ray","1.54184","CuKα","","0.0267","0.0256","","","0.072","0.0728","","","","","","1.088","","","","has coordinates,has Fobs","276898","2022-07-23","04:08:09",""
"2244129","8.9102","0.0004","13.5595","0.0007","22.052","0.0012","90","","98.024","0.002","90","","2638.2","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2-(4-Amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate","2-(4-Amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)propanedinitrile dimethylformamide hemisolvate","","- C27 H27 N13 O -","- C27 H27 N13 O -","- C108 H108 N52 O4 -","4","1","ZL5032","Mahmudov, Ibadulla; Atioğlu, Zeliha; Akkurt, Mehmet; Abdullayev, Yusif; Sujayev, Afsun; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022006910","","","0.71073","MoKα","","0.0639","0.0453","","","0.1015","0.1107","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","276899","2022-07-23","04:08:44",""
"2244130","6.6579","0.0001","15.7683","0.0003","29.0301","0.0006","90","","90","","90","","3047.69","0.1","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(<i>E</i>)-2-(4-Bromophenyl)-1-[2,2-dibromo-1-(3-nitrophenyl)ethenyl]diazene","","- C14 H8 Br3 N3 O2 -","- C14 H8 Br3 N3 O2 -","- C112 H64 Br24 N24 O16 -","8","1","YK2172","Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Mammadova, Naila A.; Babayeva, Gülnara V.; Khrustalev, Victor N.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of a new polymorph of (<i>E</i>)-2-(4-bromophenyl)-1-[2,2-dibromo-1-(3-nitrophenyl)ethenyl]diazene","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007113","","","0.71073","MoKα","","0.0337","0.0244","","","0.0596","0.064","","","","","","1.047","","","","has coordinates,has Fobs","276900","2022-07-23","04:09:23",""
"2244131","6.0768","0.0003","7.4427","0.0004","18.4737","0.0009","78.894","0.002","85.87","0.003","83.668","0.002","813.77","0.07","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","4-(4-Nitrophenyl)piperazin-1-ium benzoate monohydrate","","- C17 H21 N3 O5 -","- C17 H21 N3 O5 -","- C34 H42 N6 O10 -","2","1","HB8030","Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher","Syntheses and crystal structures of 4-(4-nitrophenyl)piperazin-1-ium benzoate monohydrate and 4-(4-nitrophenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007472","","","0.71073","MoKα","","0.045","0.0355","","","0.085","0.0911","","","","","","1.04","","","","has coordinates,has Fobs","276956","2022-07-27","02:06:58",""
"2244132","7.9599","0.0004","8.5391","0.0004","14.2227","0.0005","90.426","0.002","105.273","0.001","98.538","0.002","921.15","0.07","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","4-(4-Nitrophenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate","","- C17 H17 N5 O9 -","- C17 H17 N5 O9 -","- C34 H34 N10 O18 -","2","1","HB8030","Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher","Syntheses and crystal structures of 4-(4-nitrophenyl)piperazin-1-ium benzoate monohydrate and 4-(4-nitrophenyl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007472","","","0.71073","MoKα","","0.0363","0.0293","","","0.0728","0.0772","","","","","","1.043","","","","has coordinates,has Fobs","276956","2022-07-27","02:06:58",""
"2244133","27.539","0.003","6.343","0.0006","21.354","0.0019","90","","118.17","0.012","90","","3288.3","0.7","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","2-Amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate","","- C36 H30 Br2 N6 O3 -","- C36 H30 Br2 N6 O3 -","- C144 H120 Br8 N24 O12 -","4","0.5","TX2055","Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Tereshina, Tatiana A.; Khalilov, Ali N.; Akkurt, Mehmet; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structures and Hirshfeld surface analyses of 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate and 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007356","","","0.745","synchrotron","","0.035","0.0307","","","0.0824","0.0855","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","276957","2022-07-27","02:07:40",""
"2244134","8.6444","0.0001","8.9104","0.0002","16.0902","0.0002","79.196","0.001","86.485","0.001","69.003","0.002","1136.52","0.04","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","1,6-Diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile","","- C13 H9 N5 O -","- C13 H9 N5 O -","- C52 H36 N20 O4 -","4","2","TX2055","Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Tereshina, Tatiana A.; Khalilov, Ali N.; Akkurt, Mehmet; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structures and Hirshfeld surface analyses of 2-amino-4-(4-bromophenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile hemihydrate and 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007356","","","0.71073","MoKα","","0.0438","0.0394","","","0.1146","0.1177","","","","","","1.028","","","","has coordinates,has Fobs","276957","2022-07-27","02:07:40",""
"2244135","9.9635","0.0004","14.4905","0.0006","20.1131","0.0008","96.736","0.004","101.49","0.004","95.216","0.004","2806.5","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","μ-Oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^-bis{bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^4^,<i>N</i>^5^]iron(II)} bis(toluenesulfonate) 2.75-hydrate","","- C48 H51.5 Fe2 N16 O12.75 S2 -","- C48 H51.5 Fe2 N16 O12.75 S2 -","- C96 H103 Fe4 N32 O25.5 S4 -","2","1","VM2269","Petrenko, Yuliia P.; Bibik, Yurii S.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Gural'skiy, Il`ya A.; Shova, Sergiu; Lampeka, Rostyslav D.; Raspertova, Ilona V.","Synthesis and crystal structure of hydrated μ-oxalato-bis{bis[3-methyl-5-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole]iron(II)} bis(toluenesulfonate) 2.75-hydrate","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007460","","x-ray","0.71073","MoKα","","0.0867","0.0582","","","0.1173","0.1318","","","","","","1.055","","","","has coordinates,has disorder,has Fobs","276958","2022-07-27","02:08:09",""
"2244136","14.2508","0.0003","15.3046","0.0004","15.2593","0.0003","90","","113.311","0.0013","90","","3056.43","0.12","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1,3-Bis{[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)amino]methyl}-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene","2-{[(3-{[Bis(2-hydroxyethyl)amino]methyl}-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylphenyl)methyl](2-hydroxyethyl)amino}ethan-1-ol","","- C30 H50 N4 O4 -","- C30 H50 N4 O4 -","- C120 H200 N16 O16 -","4","1","JQ2019","Stapf, Manuel; Schmidt, Ute; Seichter, Wilhelm; Mazik, Monika","Synthesis and crystal structure of 1,3-bis{[<i>N</i>,<i>N</i>-bis(2-hydroxyethyl)amino]methyl}-5-{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzene","Acta Crystallographica Section E","2022","78","8","","","10.1107/S2056989022007411","","","0.71073","MoKα","","0.0736","0.0488","","","0.1287","0.1441","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","276959","2022-07-27","02:08:34",""
"2244137","14.8117","0.0018","10.7086","0.0013","15.1887","0.0019","90","","112.417","0.003","90","","2227.1","0.5","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Ethyl (3<i>E</i>)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate","","- C23 H20 Cl2 N4 O3 S -","- C23 H20 Cl2 N4 O3 S -","- C92 H80 Cl8 N16 O12 S4 -","4","1","VM2265","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Alfayomy, Abdallah M.; Seri, Sahar M. Abou; Abdel-Raheem, Shaban A. A.; Ul-Malik, Mokhtar A. Abd","Crystal structure and Hirshfeld surface analysis of ethyl (3<i>E</i>)-5-(4-chlorophenyl)-3-{[(4-chlorophenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate","Acta Crystallographica Section E","2022","78","8","","","10.1107/S205698902200603X","","","1.54178","CuKα","","0.0362","0.0316","","","0.0782","0.0816","","","","","","1.046","","","","has coordinates,has Fobs","276960","2022-07-27","02:08:56",""
"2244138","10.8398","0.0007","19.0207","0.0011","9.3307","0.0005","90","","112.378","0.002","90","","1778.93","0.18","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-Azido-<i>N</i>-(4-fluorophenyl)acetamide","","- C8 H7 F N4 O -","- C8 H7 F N4 O -","- C64 H56 F8 N32 O8 -","8","2","VM2266","Missioui, Mohcine; Guerrab, Walid; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef","Crystal structure and Hirshfeld surface analysis of 2-azido-<i>N</i>-(4-fluorophenyl)acetamide","Acta Crystallographica Section E","2022","78","8","855","859","10.1107/S2056989022006764","","","1.54178","CuKα","","0.065","0.0533","","","0.1485","0.1622","","","","","","1.058","","","","has coordinates,has Fobs","277011","2022-07-30","01:56:59",""
"2244139","14.5241","0.0007","10.0718","0.0005","13.271","0.0007","90","","97.042","0.002","90","","1926.69","0.17","125","2","125","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(±)-<i>N</i>'-(2-Hydroxy-3-methoxybenzylidene)-2-(4-isobutylphenyl)propionohydrazide","","- C21 H26 N2 O3 -","- C21 H26 N2 O3 -","- C84 H104 N8 O12 -","4","1","TX2052","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abdel-Rahman, Laila H.; Abdel-Hameed, Mohamed; Albayati, Mustafa R.; Al-Taif, Elham A.","Crystal structure and Hirshfeld surface analysis of (±)-<i>N</i>'-(2-hydroxy-3-methoxybenzylidene)-2-(4-isobutylphenyl)propionohydrazide","Acta Crystallographica Section E","2022","78","8","860","863","10.1107/S2056989022007605","","","1.54178","CuKα","","0.0443","0.0405","","","0.1056","0.1091","","","","","","1.064","","","","has coordinates,has disorder,has Fobs","277012","2022-07-30","01:57:24",""
"2244140","11.6407","0.0004","7.4412","0.0002","42.2828","0.0012","90","","93.038","0.002","90","","3657.42","0.19","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-3-[1-(2-Hydroxyphenylanilino)ethylidene]-6-methylpyran-2,4-dione","","- C14 H13 N O4 -","- C14 H13 N O4 -","- C168 H156 N12 O48 -","12","3","ZN2020","Faraj, Imane; Oubella, Ali; Chkirate, Karim; Al Mamari, Khalil; Hökelek, Tuncer; Mague, Joel T.; El Ghayati, Lhoussaine; Sebbar, Nada Kheira; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis and DFT calculations of (<i>E</i>)-3-[1-(2-hydroxyphenylanilino)ethylidene]-6-methylpyran-2,4-dione","Acta Crystallographica Section E","2022","78","8","864","870","10.1107/S2056989022007514","","","1.54178","CuKα","","0.0857","0.0561","","","0.1282","0.146","","","","","","1.039","","","","has coordinates,has Fobs","277013","2022-07-30","01:57:48",""
"2244141","14.4316","0.0003","10.8518","0.0002","15.594","0.0003","90","","109.941","0.001","90","","2295.74","0.08","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Ethyl (3<i>E</i>)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate 0.25-hydrate","","- C24 H23.5 F N4 O4.25 S -","- C24 H23.5 F N4 O4.25 S -","- C96 H94 F4 N16 O17 S4 -","4","1","WM5648","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Alfayomy, Abdallah M.; Ragab, Fatma A. F.; Abd ul-Malik, Mokhtar A.","Crystal structure and Hirshfeld surface analysis of ethyl (3<i>E</i>)-5-(4-fluorophenyl)3-{[(4-methoxyphenyl)formamido]imino}-7-methyl-2<i>H</i>,3<i>H</i>,5<i>H</i>-[1,3]thiazolo[3,2-<i>a</i>]pyrimidine-6-carboxylate 0.25-hydrate","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022006041","","","1.54178","CuKα","","0.0391","0.0349","","","0.0848","0.0881","","","","","","1.038","","","","has coordinates,has Fobs","277183","2022-08-10","01:42:06",""
"2244142","7.5654","0.0003","11.4972","0.0002","12.1025","0.0003","90","","105.583","0.003","90","","1013.99","0.05","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","7-Bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one","","- C11 H9 Br N2 O -","- C11 H9 Br N2 O -","- C44 H36 Br4 N8 O4 -","4","1","WM5655","Tojiboev, Akmaljon; Elmuradov, Burkhon; Kattaev, Nuritdin; Abdurazakov, Asqar; Nasrullayev, Azizbek; Tashkhodjaev, Bakhodir","Crystal structure, Hirshfeld surface analysis and DFT calculations of 7-bromo-2,3-dihydropyrrolo[2,1-<i>b</i>]quinazolin-9(1<i>H</i>)-one","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022007800","","","1.54184","CuKα","","0.0382","0.0357","","","0.0971","0.0994","","","","","","1.082","","","","has coordinates,has Fobs","277184","2022-08-10","01:42:43",""
"2244143","8.3023","0.0008","10.0792","0.0009","10.1052","0.0009","116.966","0.003","105.481","0.002","92.871","0.001","711.77","0.12","298","2","298","2","","","","","","","","5","P -1","-P 1","2","","4,4'-(Diazenediyl)dipyridinium nitrate perchlorate","","- C10 H10 Cl N5 O7 -","- C10 H10 Cl N5 O7 -","- C20 H20 Cl2 N10 O14 -","2","1","YK2173","Qiu, Qi-Ming; Song, Jian-Biao; Dong, Ai-Guo; Li, Chuan-Tao; Zheng, Zhi-Yuan","Crystal structure of 4,4'-(diazenediyl)dipyridinium nitrate perchlorate","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022007885","","","0.71073","MoKα","","0.0948","0.081","","","0.233","0.2497","","","","","","1.004","","","","has coordinates,has Fobs","277236","2022-08-13","01:50:51",""
"2244144","24.367","0.002","4.3979","0.0005","10.1424","0.0009","90","","90","","90","","1086.9","0.18","293.15","","293.15","","","","","","","","","4","P c a 21","P 2c -2ac","29","","2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide","","- C9 H11 N5 O2 -","- C9 H11 N5 O2 -","- C36 H44 N20 O8 -","4","1","VM2270","Plutenko, Maksym O.; Shishkina, Svitlana V.; Shishkin, Oleg V.; Potaskalov, Vadim A.; Kalibabchuk, Valentina A.","Crystal structure, Hirshfeld surface analysis and geometry optimization of 2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022007927","","","0.71073","MoKα","","0.051","0.0372","","","0.0804","0.0882","","","","","","1.011","","","","has coordinates,has Fobs","277237","2022-08-13","01:51:13",""
"2244145","13.8643","0.0005","14.3017","0.0005","20.0502","0.0007","86.4852","0.0013","80.0328","0.0013","73.6493","0.0012","3756.9","0.2","100","2","100","2","","","","","","","","8","P -1","-P 1","2","","Tris(dicyclohexylamido)(triphenylphosphine oxide)titanium methyltris(pentafluorophenyl)borate toluene sesquisolvate","","- C83.5 H96 B F15 N3 O P Ti -","- C83.5 H96 B F15 N3 O P Ti -","- C167 H192 B2 F30 N6 O2 P2 Ti2 -","2","1","WM5649","Fitschen, Kerstin; Frerichs, Nils; Yusufzadeh, Zainab; Schmidtmann, Marc; Beckhaus, Rüdiger","Crystal structures of the Lewis acid–base adducts {[(C~6~H~11~)~2~N]~3~Ti–<i>LB</i>}^+^[MeB(C~6~F~5~)~3~]^{-^}·1.5C~7~H~8~; LB = (C~6~H~5~)~3~PO (1), <i>p</i>-F—C~6~H~4~CN (2)","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022007952","","","0.71073","MoKα","","0.0634","0.0518","","","0.1241","0.1301","","","","","","1.102","","","","has coordinates,has disorder,has Fobs","277275","2022-08-17","01:45:09",""
"2244146","12.1151","0.0005","13.2796","0.0006","21.1662","0.001","77.916","0.0019","88.8857","0.0018","87.9827","0.0018","3327.5","0.3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Tris(dicyclohexylamido)(4-fluorobenzonitrile)titanium methyltris(pentafluorophenyl)borate toluene sesquisolvate","","- C72.5 H85 B F16 N4 Ti -","- C72.5 H85 B F16 N4 Ti -","- C145 H170 B2 F32 N8 Ti2 -","2","1","","Fitschen, Kerstin; Frerichs, Nils; Yusufzadeh, Zainab; Schmidtmann, Marc; Beckhaus, Rüdiger","Crystal structures of the Lewis acid–base adducts {[(C~6~H~11~)~2~N]~3~Ti–<i>LB</i>}^+^[MeB(C~6~F~5~)~3~]^{-^}·1.5C~7~H~8~; LB = (C~6~H~5~)~3~PO (1), <i>p</i>-F—C~6~H~4~CN (2)","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022007952","","","0.71073","MoKα","","0.0658","0.0442","","","0.1053","0.1177","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","277275","2022-08-17","01:45:12",""
"2244147","13.8608","0.0005","8.8352","0.0003","15.5411","0.0006","90","","98.468","0.001","90","","1882.46","0.12","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-(2,6-dimethylphenyl)-2-[3-hydroxy-2-oxo-3-(2-oxopropyl)indolin-\ 1-yl]acetamide","","- C21 H22 N2 O4 -","- C21 H22 N2 O4 -","- C84 H88 N8 O16 -","4","1","ZN2021","Nchioua, Intissar; Alsubari, Abdulsalam; Mague, Joel T.; Ramli, Youssef","Crystal structure and Hirshfeld surface analysis of <i>N</i>-(2,6-dimethylphenyl)-2-[3-hydroxy-2-oxo-3-(2-oxopropyl)indolin-1-yl]acetamide","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022007848","","","0.71073","MoKα","","0.0531","0.045","","","0.1205","0.1285","","","","","","1.066","","","","has coordinates,has Fobs","277316","2022-08-19","01:41:16",""
"2244148","27.091","0.003","6.2408","0.0005","18.685","0.002","90","","90.975","0.003","90","","3158.6","0.5","90","0.2","90","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Ebastinium hydrogen fumarate","1-[4-(4-<i>tert</i>-Butylphenyl)-4-oxobutyl]-4-(diphenylmethoxy)piperidin-1-ium (<i>E</i>)-3-carboxy-1-hydroxyprop-2-en-1-olate","","- C36 H43 N O6 -","- C36 H43 N O6 -","- C144 H172 N4 O24 -","4","1","HB8035","Priyanka, Prabhakar; Jayanna, Bidarur K.; Kiran Kumar, Haruvegowda; Vinaya; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean","Synthesis and crystal structure of ebastinium hydrogen fumarate","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022008118","","","0.71073","MoKα","","0.0731","0.0469","","","0.103","0.1137","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","277317","2022-08-19","01:41:49",""
"2244149","18.6588","0.0002","5.4739","0.0001","35.5689","0.0005","90","","100.729","0.001","90","","3569.37","0.09","200","0.1","200","0.1","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","4-(3-Methoxyphenyl)-2,6-diphenylpyridine","","- C24 H19 N O -","- C24 H19 N O -","- C192 H152 N8 O8 -","8","1","PK2666","Cheng, Dong; Meng, Xiang-Zhen; Tian, Fuyu; Yan, Dong; Wang, Xiaofei; Qian, Xueli; Wang, Junnan","Crystal structure and Hirshfeld surface analysis of 4-(3-methoxyphenyl)-2,6-diphenylpyridine","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022007812","","x-ray","1.54184","CuKα","","0.0363","0.0343","","","0.0971","0.0988","","","","","","0.997","","","","has coordinates,has Fobs","277366","2022-08-24","01:30:34",""
"2244150","12.253","0.003","22.699","0.007","12.884","0.003","90","","104.164","0.007","90","","3474.5","1.6","100","","100.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","<i>N</i>-Butyl-2,3-bis(dicyclohexylamino)cyclopropeniminium chloride benzene monosolvate","","- C37 H60 Cl N3 -","- C37 H60 Cl N3 -","- C148 H240 Cl4 N12 -","4","1","JQ2013","Muñoz Sánchez, Gaby M.; Zdilla, Michael J.","Crystal structure of <i>N</i>-butyl-2,3-bis(dicyclohexylamino)cyclopropeniminium chloride benzene monosolvate","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022008076","","","0.71076","MoKα","","0.0708","0.0548","","","0.126","0.1362","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","277367","2022-08-24","01:31:06",""
"2244151","9.388","0.0009","12.226","0.0012","28.693","0.003","90","","90","","90","","3293.3","0.6","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","Ethyl 2'-amino-5-bromo-3'-cyano-6'-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate","","- C17 H14 Br N3 O4 -","- C17 H14 Br N3 O4 -","- C136 H112 Br8 N24 O32 -","8","1","YK2174","Naghiyev, Farid N.; Khrustalev, Victor N.; Venskovsky, Nikolai U.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of ethyl 2'-amino-5-bromo-3'-cyano-6'-methyl-2-oxospiro[indoline-3,4'-pyran]-5'-carboxylate","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022008271","","","0.745","synchrotron","","0.048","0.0448","","","0.0893","0.0908","","","","","","1.131","","","","has coordinates,has disorder,has Fobs","277423","2022-08-27","02:37:20",""
"2244152","7.4141","0.0005","12.3595","0.0011","19.9917","0.0017","86.695","0.002","83.654","0.002","82.182","0.003","1802.1","0.3","180","2","180","2","","","","","","","","4","P -1","-P 1","2","","4-(4-Methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate","","- C19 H26 N2 O4 -","- C19 H26 N2 O4 -","- C76 H104 N8 O16 -","4","2","ZL5034","Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher","Syntheses and crystal structures of 4-(4-methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate and bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022008337","","","0.71073","MoKα","","0.0727","0.0456","","","0.1145","0.1317","","","","","","1.037","","","","has coordinates,has Fobs","277424","2022-08-27","02:38:21",""
"2244153","17.8424","0.0004","8.8124","0.0002","34.9337","0.0009","90","","90","","90","","5492.8","0.2","180","2","180","2","","","","","","","","4","P n a 21","P 2c -2n","33","","Bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate","","- C30 H38 N4 O6 -","- C30 H38 N4 O6 -","- C240 H304 N32 O48 -","8","2","ZL5034","Shankara Prasad, Holehundi J.; Devaraju; Vinaya; Yathirajan, Hemmige S.; Parkin, Sean R.; Glidewell, Christopher","Syntheses and crystal structures of 4-(4-methoxyphenyl)piperazin-1-ium 4-methylbenzoate monohydrate and bis[4-(4-methoxyphenyl)piperazin-1-ium] benzene-1,2-dicarboxylate","Acta Crystallographica Section E","2022","78","9","","","10.1107/S2056989022008337","","","1.54178","CuKα","","0.0385","0.0372","","","0.0965","0.0976","","","","","","1.07","","","","has coordinates,has Fobs","277424","2022-08-27","02:38:22",""
"2244154","15.3747","0.0004","4.6699","0.0001","23.0423","0.0005","90","","103.122","0.001","90","","1611.2","0.06","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","2-(4-Oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)acetic acid","","- C7 H6 N4 O3 -","- C7 H6 N4 O3 -","- C56 H48 N32 O24 -","8","1","WM5656","Irrou, Ezaddine; Elmachkouri, Younesse Ait; Oubella, Ali; Ouchtak, Hassan; Dalbouha, Samira; Mague, Joel T.; Hökelek, Tuncer; El Ghayati, Lhoussaine; Sebbar, Nada Kheira; Taha, Mohamed Labd","Crystal structure determination, Hirshfeld surface, crystal void, intermolecular interaction energy analyses, as well as DFT and energy framework calculations of 2-(4-oxo-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-1-yl)acetic acid","Acta Crystallographica Section E","2022","78","9","953","960","10.1107/S2056989022008489","","","1.54178","CuKα","","0.049","0.0476","","","0.1124","0.1143","","","","","","1.155","","","","has coordinates,has Fobs","277533","2022-09-01","02:09:27",""
"2244155","6.5986","0.0007","7.4183","0.0008","13.2847","0.0014","74.1712","0.0014","88.6035","0.0014","77.92","0.0013","611.41","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","Hexaaquanickel(II) bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate","","","- C14 H26 Ni O20 S2 -","- C14 H26 Ni O20 S2 -","- C14 H26 Ni O20 S2 -","1","0.5","MW2190","Bettinger, Reuben T.; Squattrito, Philip J.; Aulakh, Darpandeep; Gianopoulos, Christopher G.","Crystal structures of two new divalent transition-metal salts of carboxybenzenesulfonate anions","Acta Crystallographica Section E","2022","78","9","961","965","10.1107/S2056989022008295","","","0.71073","MoKα","","0.0259","0.0228","","","0.0578","0.0592","","","","","","1.082","","","","has coordinates,has Fobs","277534","2022-09-01","02:10:11",""
"2244156","6.7774","0.0011","6.9866","0.0011","13.721","0.002","91.107","0.002","90.401","0.002","117.583","0.0019","575.66","0.16","150","2","150","2","","","","","","","","5","P -1","-P 1","2","Hexaaquacobalt(II) bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate","","","- C14 H26 Co O18 S2 -","- C14 H26 Co O18 S2 -","- C14 H26 Co O18 S2 -","1","0.5","MW2190","Bettinger, Reuben T.; Squattrito, Philip J.; Aulakh, Darpandeep; Gianopoulos, Christopher G.","Crystal structures of two new divalent transition-metal salts of carboxybenzenesulfonate anions","Acta Crystallographica Section E","2022","78","9","961","965","10.1107/S2056989022008295","","","0.71073","MoKα","","0.0286","0.0239","","","0.0595","0.0619","","","","","","1.049","","","","has coordinates,has Fobs","277534","2022-09-01","02:10:11",""
"2244157","13.395","0.004","9.251","0.002","12.368","0.004","90","","90","","90","","1532.6","0.8","296","2","296","2","","","","","","","","4","P n n m","-P 2 2n","58","","hexarubidium hexahydroxydodecaborate dihydrate, Rb~6~[B~12~O~18~(OH)~6~]\χdot2H~2~O","","- B12 H10 O26 Rb6 -","- B12 H10 O26 Rb6 -","- B24 H20 O52 Rb12 -","2","0.25","TX2056","Qiu, Qi-Ming; Yan, Li; Song, Jian-Biao","Crystal structure of Rb~6~[B~12~O~18~(OH)~6~]·2H~2~O","Acta Crystallographica Section E","2022","78","10","971","973","10.1107/S2056989022008611","","","0.71073","MoKα","","0.0785","0.0606","","","0.1637","0.1732","","","","","","1.07","","","","has coordinates,has Fobs","279114","2022-11-08","19:40:43",""
"2244158","13.5689","0.0016","9.2906","0.0008","13.4358","0.0015","90","","118.53","0.015","90","","1488.1","0.3","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","isoxaflutole","(5-Cyclopropyl-1,2-oxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)\ phenyl]methanone","","- C15 H12 F3 N O4 S -","- C15 H12 F3 N O4 S -","- C60 H48 F12 N4 O16 S4 -","4","1","WM5659","Schinke, Jascha; Gelbrich, Thomas; Griesser, Ulrich J.","Crystal structure, PIXEL calculations of intermolecular interaction energies and solid-state characterization of the herbicide isoxaflutole","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022008647","","x-ray","0.71073","MoKα","","0.0502","0.0381","","","0.089","0.0973","","","","","","1.016","","","","has coordinates,has Fobs","277702","2022-09-07","01:48:45",""
"2244159","12.2966","0.0002","12.2966","0.0002","12.2966","0.0002","90","","90","","90","","1859.32","0.05","296","2","296","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","Poly[dimagnesium potassium hexaborate hydroxyide monohydrate]","","- B12 H3 K Mg2 O22 -","- B12 H3.0006 K Mg2 O22.0004 -","- B48 H12.0024 K4 Mg8 O88.0016 -","4","0.166667","TX2057","Qiu, Qi-Ming; Song, Jian-Biao","Crystal structure of MgK~0.5~[B~6~O~10~](OH)~0.5~·0.5H~2~O, poly[dimagnesium potassium bis(hexaborate) hydroxide monohydrate]","Acta Crystallographica Section E","2022","78","10","1003","1005","10.1107/S2056989022008982","","","0.71073","MoKα","","0.0459","0.0391","","","0.1092","0.1155","","","","","","1.161","","","","has coordinates,has disorder,has Fobs","279113","2022-11-08","19:40:34",""
"2244160","8.0202","0.0001","9.8474","0.0002","19.4712","0.0004","95.422","0.001","94.693","0.001","103.857","0.001","1477.66","0.05","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","3-({4-[(4-Cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl 4-(benzyloxy)-3-chlorobenzoate","","- C35 H22 Cl N O7 -","- C35 H22 Cl N O7 -","- C70 H44 Cl2 N2 O14 -","2","1","HB8019","Selvanandan, S.; Anil kumar, H.; Srinivasa, H. T.; Palakshamurthy, B. S.","Crystal structure and Hirshfeld surface analysis of 3-({4-[(4-cyanophenoxy)carbonyl]phenoxy}carbonyl)phenyl 4-(benzyloxy)-3-chlorobenzoate","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022008441","","","0.71073","MoKα","","0.0472","0.0376","","","0.1063","0.1137","","","","","","1.029","","","","has coordinates,has Fobs","277748","2022-09-09","01:52:51",""
"2244161","8.1644","0.0002","15.9237","0.0003","9.6936","0.0002","90","","106.661","0.002","90","","1207.33","0.05","293","2","293","2","","","","","","","","5","I 1 a 1","I -2ya","9","2-[(Morpholin-4-yl)carbothioyl]-1<i>H</i>-1,3-benzodiazole","(1<i>H</i>-Benzimidazol-2-yl)(morpholin-4-yl)methanethione","","- C12 H13 N3 O S -","- C12 H13 N3 O S -","- C48 H52 N12 O4 S4 -","4","1","WM5654","Mutalliev, Lukmonjon Z.; Abdullaev, Sirojiddin; Pirnazarova, Nasiba; Obidova, Ibodat; Turgunov, Kambarali; Yakubov, Ubaydullo; Ashurov, Jamshid M.; Elmuradov, Burkhan Zh.; Mamadrakhimov, Azimjon A.","Synthesis, crystal structure and Hirshfeld surface analysis of (1<i>H</i>-benzimidazol-2-yl)(morpholin-4-yl)methanethione","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022008933","","x-ray","1.54184","CuKα","","0.0305","0.0301","","","0.0781","0.0786","","","","","","1.101","","","","has coordinates,has disorder,has Fobs","277749","2022-09-09","01:53:19",""
"2244162","5.7955","0.0004","7.3789","0.0005","10.0344","0.0007","89.459","0.003","89.719","0.002","78.956","0.002","421.15","0.05","100","","100","","","","","","","","","4","P -1","-P 1","2","","3-Phenyl-5<i>H</i>-1,4,2-dithiazole-5-thione","","- C8 H5 N S3 -","- C8 H5 N S3 -","- C16 H10 N2 S6 -","2","1","HB8037","Schriver, Melbourne J.; George, Tanner; Masuda, Jason D.","Synthesis and crystal structure of 3-phenyl-1,4,2-dithiazole-5-thione","Acta Crystallographica Section E","2022","78","10","","","10.1107/S205698902200888X","","","0.71073","MoKα","","0.0463","0.0311","","","0.0675","0.0742","","","","","","1.033","","","","has coordinates,has Fobs","277823","2022-09-14","01:38:07",""
"2244163","6.239","0.001","7.496","0.001","17.817","0.003","93.55","0.02","92.94","0.02","94.87","0.02","827.3","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","4-Phenylpiperazin-1-ium 4-fluorobenzoate monohydrate","","- C17 H21 F N2 O3 -","- C17 H21 F N2 O3 -","- C34 H42 F2 N4 O6 -","2","1","HB8034","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.1634","0.0898","","","0.1867","0.2256","","","","","","1.104","","","","has coordinates,has Fobs","279115","2022-11-08","19:41:02",""
"2244164","6.183","0.002","37.748","0.007","7.506","0.002","90","","93.69","0.04","90","","1748.2","0.8","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Phenylpiperazin-1-ium 4-bromobenzoate monohydrate","","- C17 H21 Br N2 O3 -","- C17 H21 Br N2 O3 -","- C68 H84 Br4 N8 O12 -","4","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.2432","0.138","","","0.3076","0.3753","","","","","","1.03","","","","has coordinates,has Fobs","279115","2022-11-08","19:41:03",""
"2244165","10.8507","0.0004","23.4045","0.0007","13.3019","0.0004","90","","102.491","0.004","90","","3298.13","0.19","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-Phenylpiperazin-1-ium 4-iodobenzoate","","- C17 H19 I N2 O2 -","- C17 H19 I N2 O2 -","- C136 H152 I8 N16 O16 -","8","2","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.069","0.0365","","","0.0774","0.0842","","","","","","1.017","","","","has coordinates,has Fobs","279115","2022-11-08","19:41:03",""
"2244166","13.0683","0.0009","15.7868","0.0009","7.9255","0.0005","90","","95.137","0.006","90","","1628.52","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Phenylpiperazin-1-ium 4-nitrobenzoate","","- C17 H19 N3 O4 -","- C17 H19 N3 O4 -","- C68 H76 N12 O16 -","4","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.1163","0.0544","","","0.0974","0.1174","","","","","","1.099","","","","has coordinates,has disorder,has Fobs","279115","2022-11-08","19:41:03",""
"2244167","7.779","0.003","7.411","0.003","31.357","0.009","90","","96.82","0.03","90","","1794.9","1.1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Phenylpiperazin-1-ium 3,5-dinitrosalicylate","4-Phenylpiperazin-1-ium 2-hydroxy-4,6-dinitrophenolate","","- C17 H18 N4 O7 -","- C17 H18 N4 O7 -","- C68 H72 N16 O28 -","4","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.2174","0.0851","","","0.1215","0.1549","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","279115","2022-11-08","19:41:03",""
"2244168","5.707","0.002","12.505","0.003","13.116","0.003","97.41","0.02","93.28","0.02","102.82","0.02","901.5","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","4-Phenylpiperazin-1-ium 3,5-dinitrobenzoate","4-Phenylpiperazin-1-ium 2-hydroxy-4,6-dinitrophenolate","","- C17 H18 N4 O6 -","- C17 H18 N4 O6 -","- C34 H36 N8 O12 -","2","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.3097","0.1472","","","0.246","0.2967","","","","","","1.129","","","","has coordinates,has Fobs","279115","2022-11-08","19:41:03",""
"2244169","8.517","0.001","6.825","0.001","30.265","0.004","90","","95.33","0.01","90","","1751.7","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Phenylpiperazin-1-ium picrate","4-Phenylpiperazin-1-ium 2,4,6-trinitrophenolate","","- C16 H17 N5 O7 -","- C16 H17 N5 O7 -","- C64 H68 N20 O28 -","4","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.1146","0.0642","","","0.1269","0.1488","","","","","","1.048","","","","has coordinates,has Fobs","279115","2022-11-08","19:41:03",""
"2244170","6.202","0.002","34.573","0.009","7.596","0.002","90","","93.83","0.02","90","","1625.1","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-Phenylpiperazin-1-ium benzoate monohydrate","","- C17 H22 N2 O3 -","- C17 H22 N2 O3 -","- C68 H88 N8 O12 -","4","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.1824","0.0649","","","0.1139","0.1437","","","","","","0.947","","","","has coordinates,has Fobs","279115","2022-11-08","19:41:03",""
"2244171","8.325","0.001","10.949","0.002","18.418","0.004","90","","92.67","0.02","90","","1677","0.5","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","4-Phenylpiperazin-1-ium <i>p</i>-toluenesulfonate","4-Phenylpiperazin-1-ium 4-methylbenzenesulfonate","","- C17 H22 N2 O3 S -","- C17 H22 N2 O3 S -","- C68 H88 N8 O12 S4 -","4","2","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.1952","0.1257","","","0.2587","0.2975","","","","","","1.124","","","","has coordinates,has disorder,has Fobs","279115","2022-11-08","19:41:03",""
"2244172","7.1185","0.0007","7.5255","0.0008","29.955","0.003","90","","90","","90","","1604.7","0.3","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","4-Phenylpiperazin-1-ium tartarate monohydrate","4-Phenylpiperazin-1-ium 4-carboxy-2,3-dihydroxybutanoate monohydrate","","- C14 H22 N2 O7 -","- C14 H22 N2 O7 -","- C56 H88 N8 O28 -","4","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.0592","0.0445","","","0.0934","0.1003","","","","","","1.087","","","","has coordinates,has disorder,has Fobs","279115","2022-11-08","19:41:03",""
"2244173","26.702","0.001","7.9626","0.0003","6.7571","0.0003","90","","90","","90","","1436.68","0.1","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","4-Phenylpiperazin-1-ium 4-carboxybut-2-enoate","4-Phenylpiperazin-1-ium fumarate","","- C14 H18 N2 O4 -","- C14 H18 N2 O4 -","- C56 H72 N8 O16 -","4","1","","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Foro, Sabine; Butcher, Ray J.","The structures of eleven (4-phenyl)piperazinium salts containing organic anions","Acta Crystallographica Section E","2022","78","10","1016","1027","10.1107/S2056989022009057","","","0.71073","MoKα","","0.0408","0.0337","","","0.0736","0.0771","","","","","","1.057","","","","has coordinates,has Fobs","279115","2022-11-08","19:41:03",""
"2244174","7.9531","0.0005","13.4224","0.0007","21.2015","0.0011","90","","92.484","0.002","90","","2261.1","0.2","297","2","297.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-[(3-{2-[Bis(propan-2-yl)azaniumyl]ethyl}-1<i>H</i>-indol-4-yl)oxy]-5-oxopentanoate methanol monosolvate","","- C22 H34 N2 O5 -","- C22 H34 N2 O5 -","- C88 H136 N8 O20 -","4","1","ZN2023","Naeem, Marilyn; Bauer, Barbara E.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The methanol and ethanol solvates of 4-glutarato-<i>N</i>,<i>N</i>-diisopropyltryptamine","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009094","","","0.71073","MoKα","","0.0616","0.0498","","","0.1318","0.1433","","","","","","1.034","","","","has coordinates,has Fobs","278103","2022-09-23","02:06:12",""
"2244175","8.0087","0.0012","13.7968","0.0017","21.878","0.003","90","","90.749","0.004","90","","2417.2","0.6","297","2","297.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-[(3-{2-[Bis(propan-2-yl)azaniumyl]ethyl}-1<i>H</i>-indol-4-yl)oxy]-5-oxopentanoate ethanol monosolvate","","- C23 H36 N2 O5 -","- C23 H36 N2 O5 -","- C92 H144 N8 O20 -","4","1","ZN2023","Naeem, Marilyn; Bauer, Barbara E.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","The methanol and ethanol solvates of 4-glutarato-<i>N</i>,<i>N</i>-diisopropyltryptamine","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009094","","","0.71073","MoKα","","0.0902","0.0597","","","0.154","0.176","","","","","","1.036","","","","has coordinates,has disorder,has Fobs","278103","2022-09-23","02:06:13",""
"2244176","4.5017","0.0012","14.047","0.004","10.567","0.003","90","","96.3","0.015","90","","664.2","0.3","90","0.2","90","0.2","","","","","","","","4","P 1 n 1","P -2yac","7","","Benzyl <i>N</i>'-[(<i>E</i>)-2-hydroxybenzylidene]hydrazinecarboxylate","","- C15 H14 N2 O3 -","- C15 H14 N2 O3 -","- C30 H28 N4 O6 -","2","1","YK2176","Vinaya; Basavaraju, Yeriyur B.; Lakshmana, Beliyaiah; Yathirajan, Hemmige S.; Parkin, Sean","Syntheses and crystal structures of benzyl <i>N</i>'-[(<i>E</i>)-2-hydroxybenzylidene]hydrazinecarboxylate and benzyl <i>N</i>'-[(<i>E</i>)-5-bromo-2-hydroxybenzylidene]hydrazinecarboxylate","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009100","","","1.54184","CuKα","","0.0257","0.0242","","","0.0621","0.0629","","","","","","1.04","","","","has coordinates,has Fobs","278104","2022-09-23","02:06:56",""
"2244177","27.904","0.002","11.1207","0.0006","9.0648","0.0007","90","","94.485","0.002","90","","2804.3","0.3","90","0.2","90","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Benzyl <i>N</i>'-[(<i>E</i>)-5-bromo-2-hydroxybenzylidene]hydrazinecarboxylate","","- C15 H13 Br N2 O3 -","- C15 H13 Br N2 O3 -","- C120 H104 Br8 N16 O24 -","8","2","YK2176","Vinaya; Basavaraju, Yeriyur B.; Lakshmana, Beliyaiah; Yathirajan, Hemmige S.; Parkin, Sean","Syntheses and crystal structures of benzyl <i>N</i>'-[(<i>E</i>)-2-hydroxybenzylidene]hydrazinecarboxylate and benzyl <i>N</i>'-[(<i>E</i>)-5-bromo-2-hydroxybenzylidene]hydrazinecarboxylate","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009100","","","0.71073","MoKα","","0.0453","0.028","","","0.0593","0.0635","","","","","","1.033","","","","has coordinates,has Fobs","278104","2022-09-23","02:06:56",""
"2244178","18.7779","0.0004","10.0699","0.0002","15.7288","0.0003","90","","90","","90","","2974.18","0.1","90","0.2","90","0.2","","","","","","","","4","P n a 21","P 2c -2n","33","","1-Benzoyl-4-(4-nitrophenyl)piperazine","","- C17 H17 N3 O3 -","- C17 H17 N3 O3 -","- C136 H136 N24 O24 -","8","2","TX2058","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean","Synthesis and crystal structures of 1-benzoyl-4-(4-nitrophenyl)piperazine and 1-(4-bromobenzoyl)-4-phenylpiperazine at 90K","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009008","","","1.54178","CuKα","","0.0286","0.0279","","","0.0742","0.0748","","","","","","1.042","","","","has coordinates,has Fobs","278105","2022-09-23","02:10:13",""
"2244179","7.5162","0.0003","6.1125","0.0002","15.7249","0.0005","90","","98.625","0.001","90","","714.28","0.04","90","0.2","90","0.2","","","","","","","","5","P 1 21 1","P 2yb","4","","1-(4-Bromobenzoyl)-4-phenylpiperazine","","- C17 H17 Br N2 O -","- C17 H17 Br N2 O -","- C34 H34 Br2 N4 O2 -","2","1","TX2058","Archana, Sreeramapura D.; Kiran Kumar, Haruvegowda; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean","Synthesis and crystal structures of 1-benzoyl-4-(4-nitrophenyl)piperazine and 1-(4-bromobenzoyl)-4-phenylpiperazine at 90K","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009008","","","0.71073","MoKα","","0.0266","0.0225","","","0.0479","0.0491","","","","","","1.044","","","","has coordinates,has Fobs","278105","2022-09-23","02:11:12",""
"2244180","9.732","0.0011","19.0598","0.0015","10.9186","0.001","90","","110.526","0.004","90","","1896.7","0.3","100","","100.01","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","<i>N</i>-{[Diphenyl(vinyl)silyl]methyl}-2-methylpropan-2-ammonium chloride","<i>tert</i>-Butyl[(ethenyldiphenylsilyl)methyl]azanium chloride","","- C19 H26 Cl N Si -","- C19 H26 Cl N Si -","- C76 H104 Cl4 N4 Si4 -","4","1","HB8033","Schwab, Christoph; Voss, Andreas; Strohmann, Carsten","Crystal structure and Hirshfeld surface analysis of <i>N-</i>{[diphenyl(vinyl)silyl]methyl}-2-methylpropan-2-ammonium chloride","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009112","","","0.71073","MoKα","","0.0504","0.0367","","","0.0825","0.089","","","","","","1.046","","","","has coordinates,has Fobs","278106","2022-09-23","02:12:06",""
"2244181","10.0322","0.0013","12.0784","0.0015","12.9412","0.0016","90","","90","","90","","1568.1","0.3","173.15","","173.15","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","chlorido[diphenyl(thiophen-2-yl)phosphine-κ<i>P</i>]gold(I)","","- C16 H13 Au Cl P S -","- C16.006 H13.005 Au Cl P S -","- C64.024 H52.02 Au4 Cl4 P4 S4 -","4","1","ZL5036","Neils, Thomas; LaDuca, Andrew; Bender, John E.; Staples, Richard J.; Biros, Shannon M.","Crystal structure of chlorido[diphenyl(thiophen-2-yl)phosphine-κ<i>P</i>]gold(I)","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009227","","","0.71073","MoKα","","0.0281","0.0254","","","0.0573","0.0587","","","","","","1.075","","","","has coordinates,has disorder,has Fobs","278236","2022-09-28","01:57:06",""
"2244182","13.4639","0.0002","7.8555","0.0001","20.1288","0.0003","90","","90","","90","","2128.94","0.05","123","2","123","2","","","","","","","","3","P n a 21","P 2c -2n","33","","<i>N</i>-methyl-<i>N</i>'-(Pyridin-2-yl)benzene-1,2-diamine","","- C12 H13 N3 -","- C12 H13 N3 -","- C96 H104 N24 -","8","2","VM2268","Collis, Gavin; Bilyk, Alex; Kazanori, Ueno; Forsyth, Craig M.","Intermolecular hydrogen bonding in <i>N</i>-methyl-<i>N</i>'-(pyridin-2-yl)benzene-1,2-diamine","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009173","","","1.54178","CuKα","","0.0294","0.0285","","","0.0712","0.0721","","","","","","1.064","","","","has coordinates,has Fobs","278237","2022-09-28","01:57:34",""
"2244183","17.305","0.002","17.305","0.002","26.04","0.005","90","","90","","90","","7798","2","100","0.1","100","0.1","","","","","","","","5","I 4/m","-I 4","87","Clozapine <i>N</i>-oxide hemi(hydrochloride)","8-Chloro-11-(4-methyl-1-piperazinyl)-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepine <i>N</i>-oxide hemi(hydrochloride)","","- C36 H39 Cl3 N8 O2 -","- C36 H39 Cl3 N8 O2 -","- C288 H312 Cl24 N64 O16 -","8","0.5","HB8039","van der Peet, Phillip L.; Joyce, Rohan D.; Ott, Holger; Marcuccio, Sebastian M.; White, Jonathan M.; Williams, Spencer J.","Synthesis and structure of clozapine <i>N</i>-oxide hemi(hydrochloride): an infinite hydrogen-bonded poly[<i>n</i>]catenane","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009306","","","0.710757","Synchrotron","","0.0567","0.0491","","","0.1333","0.1384","","","","","","1.032","","","","has coordinates,has Fobs","278238","2022-09-28","01:58:08",""
"2244184","4.5931","0.0005","8.9134","0.0009","15.0764","0.0018","74.808","0.003","85.309","0.004","77.43","0.003","581.18","0.11","150","","150","","","","","","","","","3","P -1","-P 1","2","Monoglycidyl ether of isoeugenol","2-[2-Methoxy-4-(prop-1-en-1-yl)phenoxymethyl]oxirane","","- C13 H16 O3 -","- C13 H16 O3 -","- C26 H32 O6 -","2","1","DJ2051","Cattey, Hélène; Boni, Gilles; Pourchet, Sylvie; Plasseraud, Laurent","Crystal structure of the monoglycidyl ether of isoeugenol","Acta Crystallographica Section E","2022","78","10","","","10.1107/S2056989022009264","","x-ray","0.71073","MoKα","","0.0811","0.0493","","","0.11","0.1283","","","","","","1.032","","","","has coordinates,has Fobs","278239","2022-09-28","01:58:35",""
"2244192","7.2941","0.0002","9.6773","0.0003","14.4302","0.0004","82.1992","0.0017","88.3216","0.0016","75.9397","0.0016","978.92","0.05","299.64","","299.64","","","","","","","","","4","P -1","-P 1","2","","Ethyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate","","- C22 H27 N O4 -","- C22 H27 N O4 -","- C44 H54 N2 O8 -","2","1","JY2021","Steiger, Scott A.; Li, Chun; Oliver, Allen G.; Natale, Nicholas R.","Synthesis, crystal structures, and Hirshfeld analysis of three hexahydroquinoline derivatives","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009495","","","0.71073","MoKα","","0.0893","0.0546","","","0.1271","0.145","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","278353","2022-10-05","01:56:41",""
"2244193","15.3492","0.0015","14.0314","0.0014","18.3862","0.0018","90","","90.0834","0.0017","90","","3959.8","0.7","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate","","- C22 H27 N O4 -","- C22 H27 N O4 -","- C176 H216 N8 O32 -","8","2","JY2021","Steiger, Scott A.; Li, Chun; Oliver, Allen G.; Natale, Nicholas R.","Synthesis, crystal structures, and Hirshfeld analysis of three hexahydroquinoline derivatives","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009495","","","0.71073","MoKα","","0.0479","0.039","","","0.0883","0.0934","","","","","","1.04","","","","has coordinates,has disorder,has Fobs","278353","2022-10-05","01:56:43",""
"2244194","9.2745","0.0003","22.1655","0.0007","11.3475","0.0004","90","","108.201","0.0017","90","","2216.03","0.13","100.2","","100.2","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 4-(3,4-dihydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate","","- C21 H25 N O5 -","- C21 H25 N O5 -","- C84 H100 N4 O20 -","4","1","JY2021","Steiger, Scott A.; Li, Chun; Oliver, Allen G.; Natale, Nicholas R.","Synthesis, crystal structures, and Hirshfeld analysis of three hexahydroquinoline derivatives","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009495","","","0.71073","MoKα","","0.0607","0.0446","","","0.1149","0.123","","","","","","1.04","","","","has coordinates,has Fobs","278353","2022-10-05","01:56:46",""
"2244195","18.2934","0.0009","11.7472","0.0004","9.7341","0.0005","90","","117.043","0.006","90","","1863.11","0.18","99.99","0.1","99.99","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>catena</i>-Poly[[[bis(3-methylpyridine-κ<i>N</i>)nickel(II)]-di-μ-1,3-thiocyanato] acetonitrile monosolvate]","","- C16 H17 N5 Ni S2 -","- C16 H17 N5 Ni S2 -","- C64 H68 N20 Ni4 S8 -","4","0.5","JY2022","Näther, Christian; Jess, Inke; Krebs, Christoph","Synthesis, crystal structure and properties of <i>catena</i>-poly[[[bis(3-methylpyridine-κ<i>N</i>)nickel(II)]-di-μ-1,3-thiocyanato] acetonitrile monosolvate]","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009598","","x-ray","1.54178","CuKα","","0.0242","0.024","","","0.0657","0.0658","","","","","","1.071","","","","has coordinates,has disorder,has Fobs","278482","2022-10-07","01:53:22",""
"2244196","12.6854","0.001","26.315","0.002","10.6511","0.0007","90","","90","","90","","3555.5","0.5","180","0.1","180","0.1","","","","","","","","5","A e a 2","A 2 -2ab","41","","Bis{3-(3,4-dimethylphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate","","- C38 H38 Fe N12 O2 -","- C38 H38 Fe N12 O2 -","- C152 H152 Fe4 N48 O8 -","4","0.5","YZ2021","Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym","Crystal structure of bis{3-(3,4-dimethylphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009744","","x-ray","0.71073","MoKα","","0.0926","0.0608","","","0.0874","0.0995","","","","","","1.002","","","","has coordinates,has Fobs","278544","2022-10-12","02:10:33",""
"2244197","3.8283","0.001","10.972","0.002","6.1096","0.001","90","","93.523","0.002","90","","256.14","0.09","100","2","100","2","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","4,5-Dimethyl-1,3-dioxol-2-one","","- C5 H6 O3 -","- C5 H6 O3 -","- C10 H12 O6 -","2","0.5","GG4011","Chandrasekaran, Chandru P.; Donahue, James P.","Crystal structure of 4,5-dimethyl-1,3-dioxol-2-one","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009239","","","0.71073","MoKα","","0.0307","0.0299","","","0.0762","0.0771","","","","","","1.104","","","","has coordinates","278545","2022-10-12","02:11:17",""
"2244198","10.7521","0.0014","5.5245","0.0009","14.48","0.002","90","","90","","90","","860.1","0.2","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","2-(1,3-Dithietan-2-ylidene)cyclohexane-1,3-dione","","- C8 H8 O2 S2 -","- C8 H8 O2 S2 -","- C32 H32 O8 S8 -","4","1","HB8028","Kellou, Sabah; Brihi, Ouarda; Chetioui, Souheyla; Salah Eddine, Lemallem; Abdelali, Fiala; Boudjada, Ali","Synthesis and crystal structure of 2-(1,3-dithietan-2-ylidene)cyclohexane-1,3-dione","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009872","","x-ray","0.71073","MoKα","","0.0993","0.0513","","","0.0798","0.0936","","","","","","1.004","","","","has coordinates,has Fobs","278581","2022-10-14","01:54:49",""
"2244199","4.9172","0.0002","12.7016","0.0004","11.8573","0.0003","90","","96.294","0.001","90","","736.1","0.04","90","0.2","90","0.2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-Chloro-1-(3-hydroxyphenyl)ethanone","","- C8 H7 Cl O2 -","- C8 H7 Cl O2 -","- C32 H28 Cl4 O8 -","4","1","VM2272","Priyanka, Prabhakar; Jayanna, Bidarur K.; Vinaya; Shankara Prasad, Holehundi J.; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean","Synthesis and crystal structure of 2-chloro-1-(3-hydroxyphenyl)ethanone","Acta Crystallographica Section E","2022","78","11","","","10.1107/S2056989022009835","","","0.71073","MoKα","","0.0267","0.0243","","","0.0651","0.0671","","","","","","1.044","","","","has coordinates,has Fobs","278679","2022-10-21","01:52:00",""
"2244200","27.4318","0.001","12.6723","0.0004","10.6434","0.0003","90","","90","","90","","3699.9","0.2","180","0.14","180","0.14","","","","","","","","6","P n a 21","P 2c -2n","33","","Bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate","","- C36 H32 Br2 Fe N12 O4 -","- C36 H32 Br2 Fe N12 O4 -","- C144 H128 Br8 Fe4 N48 O16 -","4","1","DJ2053","Znovjyak, Kateryna; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu; Seredyuk, Maksym","Crystal structure of bis{3-(3-bromo-4-methoxyphenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1,2,4-triazol-3-ato}iron(II) methanol disolvate","Acta Crystallographica Section E","2022","78","11","1138","1142","10.1107/S2056989022010179","","x-ray","0.71073","MoKα","","0.0968","0.0571","","","0.1057","0.1252","","","","","","1.026","","","","has coordinates,has Fobs","278876","2022-10-29","12:15:11",""
"2244201","12.0297","0.0007","14.6357","0.0007","32.763","0.002","90","","90","","90","","5768.4","0.6","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","bis-TMP naphthalimide","2-(2,2,6,6-Tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1<i>H</i>-benz[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione","","- C30 H42 N4 O2 -","- C30 H42 N4 O2 -","- C240 H336 N32 O16 -","8","1","MW2192","Pollock, Alicia A.; Huther, Holly A.; Birch, Cole M.; Reinheimer, Eric W.; Lewis, David E.; Gerlach, Deidra L.","Crystal structure of 2-(2,2,6,6-tetramethylpiperidin-4-yl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1<i>H</i>-benz[<i>de</i>]isoquinoline-1,3(2<i>H</i>)-dione","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010374","","","0.71073","MoKα","","0.0691","0.0488","","","0.1282","0.1415","","","","","","1.024","","","","has coordinates,has disorder,has Fobs","278898","2022-11-01","12:24:23",""
"2244202","5.4741","0.0002","22.5679","0.0006","7.6478","0.0002","90","","92.286","0.003","90","","944.05","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Diaquadinitratobis(4-nitroaniline)copper(II)","","- C12 H16 Cu N6 O12 -","- C12 H16 Cu N6 O12 -","- C24 H32 Cu2 N12 O24 -","2","0.5","YZ2022","Kamolov, Sanjar; Babaev, Bakhrom; Ibragimov, Aziz; Yakubov, Yuldash; Abdullaev, Akhrorjon; Ibragimov, Bakhtiyar; Ashurov, Jamshid","Synthesis, structure and Hirshfeld surface analysis of diaquadinitratobis(4-nitroaniline)copper(II)","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010404","","x-ray","1.54184","CuKα","","0.0579","0.0449","","","0.114","0.1232","","","","","","1.042","","","","has coordinates,has Fobs","278947","2022-11-05","02:51:30",""
"2244203","10.4669","0.0006","26.589","0.0016","12.8313","0.0007","90","","90","","90","","3571","0.4","180","0.14","180.15","","","","","","","","","6","P n n a","-P 2a 2bc","52","","Bis{3-(3,5-dichlorophenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate","","- C34 H26 Cl4 Fe N12 O2 -","- C34 H26 Cl4 Fe N12 O2 -","- C136 H104 Cl16 Fe4 N48 O8 -","4","0.5","EX2061","Znovjyak, Kateryna; Seredyuk, Maksym; Fritsky, Igor O.; Sliva, Tatiana Y.; Amirkhanov, Vladimir M.; Malinkin, Sergey O.; Shova, Sergiu","Crystal structure of bis{3-(3,5-dichlorophenyl)-5-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-4<i>H</i>-1,2,4-triazol-4-ido}iron(II) methanol disolvate","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010507","","","0.71073","MoKα","","0.1395","0.0679","","","0.1097","0.1334","","","","","","1.023","","","","has coordinates,has Fobs","278948","2022-11-05","02:51:53",""
"2244204","4.6914","0.0002","13.0677","0.0007","16.9923","0.0008","68.441","0.005","83.739","0.006","88.032","0.006","963.05","0.09","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","Bis{4-[(4-methylbenzyl)oxy]-<i>N</i>'-(4-methylbenzylidene)benzohydrazidato}nickel(II)","","- C46 H42 N4 Ni O4 -","- C46 H42 N4 Ni O4 -","- C46 H42 N4 Ni O4 -","1","0.5","WM5661","Banna, Md. Hasan Al; Howlader, Md. Belayet Hossain; Miyatake, Ryuta; Sheikh, Md. Chanmiya; Zangrando, Ennio","Crystal structure of bis{4-[(4-methylbenzyl)oxy]-<i>N</i>'-(4-methylbenzylidene)benzohydrazidato}nickel(II)","Acta Crystallographica Section E","2022","78","10","1081","1083","10.1107/S2056989022009392","","","0.71075","MoKα","","0.0447","0.0367","","","0.0924","0.0963","","","","","","1.063","","","","has coordinates,has Fobs","279106","2022-11-08","19:21:01",""
"2244205","7.9857","0.0004","9.0145","0.0004","22.1621","0.001","90","","90","","90","","1595.39","0.13","90","0.2","90","0.2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Topiramate azidosulfate","2,3:4,5-Bis-<i>O</i>-(1-methylethylidene)-β-<i>D</i>-fructopyranose azidosulfate","","- C12 H19 N3 O8 S -","- C12 H19 N3 O8 S -","- C48 H76 N12 O32 S4 -","4","1","VM2271","Priyanka, Prabhakar; Jayanna, Bidarur K.; Kiran Kumar, Haruvegowda; Vinaya; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Glidewell, Christopher; Parkin, Sean","Synthesis and crystal structure of topiramate azidosulfate at 90K and 298K","Acta Crystallographica Section E","2022","78","10","984","988","10.1107/S2056989022008799","","","0.71073","MoKα","","0.0239","0.0234","","","0.0598","0.0601","","","","","","1.071","","","","has coordinates","279107","2022-11-08","19:22:50",""
"2244206","8.0717","0.0008","9.1135","0.0012","22.506","0.003","90","","90","","90","","1655.6","0.4","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C12 H19 N3 O8 S -","- C12 H19 N3 O8 S -","- C48 H76 N12 O32 S4 -","4","1","VM2271","Priyanka, Prabhakar; Jayanna, Bidarur K.; Kiran Kumar, Haruvegowda; Vinaya; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Glidewell, Christopher; Parkin, Sean","Synthesis and crystal structure of topiramate azidosulfate at 90K and 298K","Acta Crystallographica Section E","2022","78","10","984","988","10.1107/S2056989022008799","","","0.71073","MoKα","","0.0386","0.0357","","","0.096","0.0987","","","","","","1.036","","","","has coordinates","279107","2022-11-08","19:22:51",""
"2244207","18.5763","0.0001","11.6179","0.0001","15.8998","0.0001","90","","97.448","0.001","90","","3402.51","0.04","100","0.1","100","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)\ nickel(II) ethanol disolvate","","- C30 H40 N6 Ni O2 S2 -","- C30 H40 N6 Ni O2 S2 -","- C120 H160 N24 Ni4 O8 S8 -","4","0.5","HB8036","Krebs, Christoph; Jess, Inke; Näther, Christian","Syntheses and crystal structures of the ethanol, acetonitrile and diethyl ether Werner clathrates bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)nickel(II)","Acta Crystallographica Section E","2022","78","10","993","998","10.1107/S2056989022008891","","x-ray","1.54184","CuKα","","0.0364","0.036","","","0.0973","0.0976","","","","","","1.085","","","","has coordinates,has disorder,has Fobs","279108","2022-11-08","19:23:46",""
"2244208","18.799","0.0001","11.3033","0.0001","15.8639","0.0001","90","","96.825","0.001","90","","3347.04","0.04","100.01","0.1","100.01","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)\ nickel(II) acetonitrile disolvate","","- C30 H34 N8 Ni S2 -","- C30 H34 N8 Ni S2 -","- C120 H136 N32 Ni4 S8 -","4","0.5","HB8036","Krebs, Christoph; Jess, Inke; Näther, Christian","Syntheses and crystal structures of the ethanol, acetonitrile and diethyl ether Werner clathrates bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)nickel(II)","Acta Crystallographica Section E","2022","78","10","993","998","10.1107/S2056989022008891","","x-ray","1.54184","CuKα","","0.0463","0.0456","","","0.1517","0.1526","","","","","","1.067","","","","has coordinates,has disorder,has Fobs","279108","2022-11-08","19:23:46",""
"2244209","10.2275","0.001","25.0468","0.0001","12.718","0.0001","90","","94.6","0.001","90","","3247.4","0.3","99.97","0.11","99.97","0.11","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)\ nickel(II) diethyl ether monosolvate","","- C30 H38 N6 Ni O S2 -","- C30 H38 N6 Ni O S2 -","- C120 H152 N24 Ni4 O4 S8 -","4","1","HB8036","Krebs, Christoph; Jess, Inke; Näther, Christian","Syntheses and crystal structures of the ethanol, acetonitrile and diethyl ether Werner clathrates bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)nickel(II)","Acta Crystallographica Section E","2022","78","10","993","998","10.1107/S2056989022008891","","x-ray","1.54184","CuKα","","0.029","0.0288","","","0.0761","0.0763","","","","","","1.034","","","","has coordinates,has Fobs","279108","2022-11-08","19:23:46",""
"2244210","6.0404","0.0006","8.6114","0.0007","17.611","0.0017","90","","98.771","0.009","90","","905.35","0.15","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","<i>tert</i>-Butyl <i>N</i>-acetylcarbamate","","- C7 H13 N O3 -","- C7 H13 N O3 -","- C28 H52 N4 O12 -","4","1","ZV2015","El Mestehdi, Aly Dawa; Abba, Moctar; El Housseine, Mohamed Lemine; Ould Hadou, Abderrahmane; Barry, Aliou Hamady; Ould Elemine, Brahim; Jelsch, Christian; Gaye, Mohamed","Synthesis, crystal structure and Hirshfeld surface analysis of <i>tert</i>-butyl <i>N</i>-acetylcarbamate","Acta Crystallographica Section E","2022","78","10","1072","1076","10.1107/S2056989022009483","","","0.71073","MoKα","","0.0461","0.0338","","","0.0707","0.0716","","","","","","1","","","","has coordinates","279109","2022-11-08","19:24:17",""
"2244211","16.1906","0.001","7.5752","0.0004","17.7591","0.0009","90","","95.36","0.007","90","","2168.6","0.2","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","Ethyl 4-[(4-methylbenzyl)oxy]benzoate","","- C17 H18 O3 -","- C17 H18 O3 -","- C102 H108 O18 -","6","3","WM5660","Banna, Md. Hasan Al; Ansary, Md. Rezaul Haque; Miyatake, Ryuta; Sheikh, Md. Chanmiya; Zangrando, Ennio","Crystal structure of ethyl 4-[(4-methylbenzyl)oxy]benzoate","Acta Crystallographica Section E","2022","78","10","1077","1080","10.1107/S2056989022009380","","","0.71075","MoKα","","0.0804","0.0506","","","0.1118","0.1254","","","","","","0.971","","","","has coordinates,has disorder,has Fobs","279110","2022-11-08","19:24:44",""
"2244212","7.694","0.0019","15.013","0.004","15.281","0.004","71.04","0.004","77.874","0.005","87.78","0.004","1631.3","0.7","100","2","100","2","","","","","","","","5","P -1","-P 1","2","<i>N</i>-(2-fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1<i>H</i>-benzo[<i>d</i>]imidazole-4-carboxamide","<i>N</i>-(2-Fluoroethyl)-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-1,3-benzodiazole-4-carboxamide","","- C17 H18 F N5 O2 -","- C17 H18 F N5 O2 -","- C68 H72 F4 N20 O8 -","4","2","VM2273","Richter, Adrian; Goddard, Richard; Schönefeld, Roy; Imming, Peter; Seidel, Rüdiger W.","Structural characterization and antimycobacterial evaluation of a benzimidazole analogue of the antituberculosis clinical drug candidate TBA-7371","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010556","","","0.71073","Mo-Kα","","0.053","0.0314","","","0.0642","0.0719","","","","","","1.0703","","","","has coordinates,has Fobs","279134","2022-11-09","03:05:04",""
"2244213","18.2654","0.0009","18.2654","0.0009","13.4219","0.0009","90","","90","","90","","4477.9","0.4","150","2","150","2","","","","","","","","7","P 4/n :2","-P 4a","85","","Tetraaquatetrakis(μ-2-propylvalerato)tetrakis(μ~4~-salicylhydroximato)dysprosiumtetramanganesesodium dimethylformamide tetrasolvate,","","- C72 H112 Dy Mn4 N8 Na O28 -","- C72.0072 H112.011 Dy Mn4.0004 N8.0008 Na O28.0028 -","- C144.014 H224.022 Dy2 Mn8.0008 N16.0016 Na2 O56.0056 -","2","0.25","EX2062","Aziz, Ozha A.; Zeller, Matthias; Zaleski, Curtis M.","Crystal structure of a heterotrimetallic 12-metallacrown-4 with 2-propylvalerate anion bridges","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010489","","","0.71073","MoKα","","0.1023","0.0722","","","0.2125","0.2571","","","","","","1.069","","","","has coordinates,has disorder,has Fobs","279135","2022-11-09","03:05:41",""
"2244214","8.1589","0.0009","12.2053","0.0013","12.9129","0.0013","101.569","0.004","93.086","0.004","92.481","0.004","1256","0.2","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","Ethyl 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-6-methoxy-9<i>H</i>-carbazole-3-carboxylate","","- C28 H21 F N2 O7 S -","- C28 H21 F N2 O7 S -","- C56 H42 F2 N4 O14 S2 -","2","1","PK2671","Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; Arasambattu MohanaKrishnan, K.","Crystal structures of two new carbazole derivatives: ethyl 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-6-methoxy-9<i>H</i>-carbazole-3-carboxylate and 12-(benzenesulfonyl)-12<i>H</i>-quinolino[4,3-<i>b</i>]carbazole","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010684","","","0.71073","MoKα","","0.0687","0.0541","","","0.1365","0.1502","","","","","","1.128","","","","has coordinates,has Fobs","279229","2022-11-11","03:03:09",""
"2244215","10.142","0.001","12.097","0.001","16.2218","0.0015","90","","104.846","0.004","90","","1923.8","0.3","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","12-(Benzenesulfonyl)-12<i>H</i>-quinolino[4,3-<i>b</i>]carbazole","","- C25 H16 N2 O2 S -","- C25 H16 N2 O2 S -","- C100 H64 N8 O8 S4 -","4","1","PK2671","Madhan, S.; NizamMohideen, M.; Pavunkumar, Vinayagam; Arasambattu MohanaKrishnan, K.","Crystal structures of two new carbazole derivatives: ethyl 9-(benzenesulfonyl)-2-(4-fluoro-2-nitrophenyl)-6-methoxy-9<i>H</i>-carbazole-3-carboxylate and 12-(benzenesulfonyl)-12<i>H</i>-quinolino[4,3-<i>b</i>]carbazole","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010684","","","0.71073","MoKα","","0.068","0.0537","","","0.1413","0.1612","","","","","","1.127","","","","has coordinates,has Fobs","279229","2022-11-11","03:03:10",""
"2244216","11.495","0.002","11.665","0.003","22.233","0.005","92.885","0.008","92.383","0.007","103.51","0.007","2890.7","1.1","100","","100","","","","","","","","","6","P -1","-P 1","2","","Poly[[tricosa(μ-ethylenediamine)dodecalithium] bis[octaselenidotetraferrate(II/III)]]","","- C23 H92 Fe4 Li6 N23 Se8 -","- C23 H92 Fe4 Li6 N23 Se8 -","- C46 H184 Fe8 Li12 N46 Se16 -","2","1","JQ2021","Fuss, Friederike; Thiele, Günther","[Li~6~(C~2~N~2~H~8~)~11.5~][Fe~4~Se~8~]: the first lithium-containing chalcogenidotetraferrate synthesized in solution","Acta Crystallographica Section E","2022","78","12","","","10.1107/S205698902201060X","","","0.71073","MoKα","","0.0419","0.0295","","","0.054","0.059","","","","","","1.095","","","","has coordinates,has disorder,has Fobs","279230","2022-11-11","03:04:01",""
"2244217","15.542","0.0003","14.001","0.0003","16.3217","0.0003","90","","94.791","0.001","90","","3539.25","0.12","105","2","105","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Copper bis(mefenamate) diglyme monohydrate","Tetrakis[μ-2-(2,3-dimethylanilino)benzoato-κ^2^<i>O</i>:<i>O</i>']bis[aquacopper(II)]–1-methoxy-2-(2-methoxyethoxy)ethane (1/2)","","- C72 H88 Cu2 N4 O16 -","- C72 H88 Cu2 N4 O16 -","- C144 H176 Cu4 N8 O32 -","2","0.5","EX2060","Chong, Magdalene W. S.; Ottoboni, Sara; Martin, Alan R. G.; Bowering, Deborah; Price, Chris J.; Nordon, Alison; Oswald, Iain D. H.; Ward, Martin R.","Crystal structure of a copper–mefenamate complex solvated with diglyme and water","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010647","","","1.54178","CuKα","","0.0355","0.0333","","","0.087","0.089","","","","","","1.059","","","","has coordinates,has disorder,has Fobs","279231","2022-11-11","03:05:39",""
"2244218","7.84","0.07","16","0.2","18.51","0.12","90","","90","","90","","2322","4","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","Dibenzo[<i>c</i>,<i>e</i>]thiepine-5(7<i>H</i>)-thione","","- C14 H10 S2 -","- C14 H10 S2 -","- C112 H80 S16 -","8","1","YK2177","Brown, Loren C.; Ghiassi, Kamran B.; Fulton, Ashley C.; Thum, Matthew","Crystal structure of dibenzo[<i>c</i>,<i>e</i>]thiepine-5(7<i>H</i>)-thione","Acta Crystallographica Section E","2022","78","12","","","10.1107/S2056989022010532","","","0.71076","MoKα","","0.0508","0.036","","","0.081","0.0875","","","","","","1.042","","","","has coordinates,has Fobs","279232","2022-11-11","03:06:46",""