# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-02T04:04:11+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Acta Crystallographica Section E Crystallographic Communications') AND volume = 77 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
"2022294","8.7897","0.0002","14.8937","0.0003","11.1294","0.0002","90","","101.742","0.002","90","","1426.47","0.05","100","","100.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","5-Bromourotropinium bromide","1-(5-Bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane bromide","","- C11 H22 Br2 N4 -","- C11 H22 Br2 N4 -","- C44 H88 Br8 N16 -","4","1","HB7951","Mulrooney, David Z. T.; Müller-Bunz, Helge; Keene, Tony D.","Crystal structure and halogen‒hydrogen bonding of a Delépine reaction intermediate","Acta Crystallographica Section E Crystallographic Communications","2021","77","1","1","4","10.1107/S2056989020015601","","","1.54184","CuKα","","0.031","0.0254","","","0.0593","0.0625","","","","","","1.038","","","","has coordinates,has Fobs","259555","2020-12-05","05:32:58",""
"2022339","29.4665","0.0014","22.1299","0.0011","28.9371","0.0014","90","","97.3964","0.0014","90","","18712.6","1.6","100","2","100","2","","","","","","","","7","C 1 2 1","C 2y","5","","Poly[[tetra-μ~3~-chlorido-deca-μ~2~-chlorido-dichloridohexakis(μ~4~-<i>L</i>-cysteinato)hexadecacopper] polyhydrate]","","- C36 H74.68 Cl32 Cu32 N12 O25.97 S12 -","- C36 H74.68 Cl32 Cu32 N12 O25.97 S12 -","- C144 H298.72 Cl128 Cu128 N48 O103.88 S48 -","4","1","HB7953","Gizatullin, Amir; Becker, Jonathan; Islamov, Daut; Serov, Nikita; Schindler, Siegfried; Klimovitskii, Alexander; Shtyrlin, Valery","Synthesis and structure of a complex of copper(I) with L-cysteine and chloride ions containing Cu12S6 nanoclusters","Acta Crystallographica Section E Crystallographic Communications","2021","77","4","324","330","10.1107/S2056989021002012","","","0.71073","MoKα","","0.0584","0.0412","","","0.1062","0.1138","","","","","","1.085","","","","has coordinates,has disorder,has Fobs","262380","2021-03-03","07:11:01",""
"2022377","10.32882","0.00007","8.50126","0.00005","9.30814","0.00006","90","","98.5748","0.0005","90","","808.193","0.009","298","","298","","","","","","","","","4","C 1 2/m 1","-C 2y","12","magnesium zinc divanadium oxide","Magnesium zinc divanadate","","- Mg O7 V2 Zn -","- Mg O7 V2 Zn -","- Mg6 O42 V12 Zn6 -","6","0.75","WM5602","Hong, Stephanie J.; Li, Jun; Subramanian, Mas A.","Crystal structure refinement of magnesium zinc divanadate, MgZnV2O7, from powder X-ray diffraction data","Acta Crystallographica Section E Crystallographic Communications","2021","77","6","588","591","10.1107/S2056989021004503","powder diffraction","x-ray","1.5405","Cukα~1~","","","","","","","","","","1.81","","","","","","","has coordinates","265086","2021-05-11","04:49:48",""
"2022386","8.581","0.0002","9.2648","0.0003","11.4073","0.0004","90","","90","","90","","906.89","0.05","153","1","153","1","","","","","","","","5","P n a 21","P 2c -2n","33","","Potassium triiodidomercurate(II) monohydrate","","- H2 Hg I3 K O -","- H2 Hg I3 K O -","- H8 Hg4 I12 K4 O4 -","4","1","WM5609","Chocolatl Torres, Misael; Bernès, Sylvain; Salazar Kuri, Ulises","Refinement of K[HgI3]·H2O using non-spherical atomic form factors","Acta Crystallographica Section E Crystallographic Communications","2021","77","7","681","685","10.1107/S2056989021005582","","x-ray","0.56083","AgKα","","0.0363","0.0214","","","0.0353","0.0381","","","","","","0.8712","","","","has coordinates,has Fobs","265824","2021-06-05","05:26:11",""
"2022437","17.6783","0.0014","17.2647","0.0014","16.383","0.002","90","","121.867","0.003","90","","4246.6","0.7","100","2","100","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","Hexa-μ~2~-azido-di-μ~3~-chlorido-hexa-μ~2~-hydroxido-di-μ~3~-oxido-hexakis(pentamethylcyclopentadienyl)hexathorium‒diethyl ether‒tetrahydrofuran (1/0.56/1.44)","","- C68 H113.12 Cl2 N18 O10 Th6 -","- C67.28 H111.12 Cl2 N18 O9.28 Th6 -","- C134.56 H222.24 Cl4 N36 O18.56 Th12 -","2","0.25","ZL5025","Kelley, Steven P.; Rungthanaphatsophon, Pokpong; Walensky, Justin R.","Crystal structure of [Th3(Cp*)3(O)(OH)3]2Cl2(N3)6: a discrete molecular capsule built from multinuclear organothorium cluster cations","Acta Crystallographica Section E Crystallographic Communications","2021","77","10","","","10.1107/S2056989021008914","","","0.71073","MoKα","","0.0361","0.0266","","","0.0529","0.0563","","","","","","1.03","","","","has coordinates,has disorder,has Fobs","269047","2021-09-08","02:07:08",""
"2022482","6.7605","0.0006","15.065","0.001","16.0849","0.0009","90","","90","","90","","1638.2","0.2","150","0.12","150.15","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","(4-Methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanone","","- C17 H7 F8 N3 O -","- C17 H7 F8 N3 O -","- C68 H28 F32 N12 O4 -","4","1","HB7985","Pokhodylo, Nazariy T.; Slyvka, Yurii; Goreshnik, Evgeny; Lytvyn, Roman","Synthesis, crystal structure and Hirshfeld surface analysis of (4-methylphenyl)[1-(pentafluorophenyl)-5-(trifluoromethyl)-1H-1,2,3-triazol-4-yl]methanone","Acta Crystallographica Section E Crystallographic Communications","2021","77","11","","","10.1107/S2056989021010070","","","1.54184","CuKα","","0.0778","0.0469","","","0.092","0.1088","","","","","","1.032","","","","has coordinates,has Fobs","269597","2021-10-06","01:44:12",""
"2022483","10.4266","0.0004","6.0539","0.0002","14.2168","0.0007","90","","90.261","0.004","90","","897.38","0.06","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","(<i>R</i>)-2-(Benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate","","- C15 H21 N O5 S Se -","- C15 H21 N O5 S Se -","- C30 H42 N2 O10 S2 Se2 -","2","1","YY2003","Rajegowda, H. R.; Suchetan, P. A.; Butcher, R. J.; Raghavendra Kumar, P.","Synthesis and absolute structure of (R)-2-(benzylselanyl)-1-phenylethanaminium hydrogen sulfate monohydrate: crystal structure and Hirshfeld surface analyses","Acta Crystallographica Section E Crystallographic Communications","2021","77","11","","","10.1107/S2056989021010409","","","0.71073","MoKα","","0.0549","0.0441","","","0.1012","0.1128","","","","","","0.989","","","","has coordinates,has Fobs","270047","2021-10-20","02:24:38",""
"2243692","7.3286","0.0006","11.3388","0.0007","20.304","0.001","90","","90","","90","","1687.21","0.19","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1-(4-Fluorobenzoyl)-4-(2-methoxyphenyl)piperazine","","- C18 H19 F N2 O2 -","- C18 H19 F N2 O2 -","- C72 H76 F4 N8 O8 -","4","1","HB7954","Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions","Acta Crystallographica Section E","2021","77","1","5","13","10.1107/S2056989020015649","","","0.71073","MoKα","","0.0986","0.0444","","","0.0746","0.0875","","","","","","0.915","","","","has coordinates,has Fobs","259556","2020-12-05","05:34:52",""
"2243693","29.769","0.001","11.3173","0.0004","20.4028","0.0008","90","","90","","90","","6873.8","0.4","296","2","296","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","1-(4-Chlorobenzoyl)-4-(2-methoxyphenyl)piperazine","","- C18 H19 Cl N2 O2 -","- C18 H19 Cl N2 O2 -","- C288 H304 Cl16 N32 O32 -","16","4","HB7954","Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions","Acta Crystallographica Section E","2021","77","1","5","13","10.1107/S2056989020015649","","","0.71073","MoKα","","0.1067","0.0551","","","0.1241","0.1434","","","","","","0.946","","","","has coordinates,has Fobs","259556","2020-12-05","05:34:53",""
"2243694","15.0779","0.0007","11.2868","0.0006","20.5297","0.0009","90","","90","","90","","3493.8","0.3","293","2","293","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","1-(4-Bromobenzoyl)-4-(2-methoxyphenyl)piperazine","","- C18 H19 Br N2 O2 -","- C18 H19 Br N2 O2 -","- C144 H152 Br8 N16 O16 -","8","2","HB7954","Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions","Acta Crystallographica Section E","2021","77","1","5","13","10.1107/S2056989020015649","","","0.71073","MoKα","","0.0956","0.0514","","","0.1212","0.13","","","","","","0.925","","","","has coordinates,has disorder,has Fobs","259556","2020-12-05","05:34:53",""
"2243695","10.9626","0.0005","11.3258","0.0006","14.8234","0.0007","90","","104.52","0.005","90","","1781.69","0.16","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","1-(4-Iodobenzoyl)-4-(2-methoxyphenyl)piperazine","","- C18 H19 I N2 O2 -","- C18 H19 I N2 O2 -","- C72 H76 I4 N8 O8 -","4","1","HB7954","Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions","Acta Crystallographica Section E","2021","77","1","5","13","10.1107/S2056989020015649","","","0.71073","MoKα","","0.0563","0.0348","","","0.0854","0.0917","","","","","","1.054","","","","has coordinates,has Fobs","259556","2020-12-05","05:34:53",""
"2243696","7.4528","0.0004","17.1306","0.0009","27.903","0.001","90","","90","","90","","3562.4","0.3","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","1-(3-Iodobenzoyl)-4-(2-methoxyphenyl)piperazine","","- C18 H19 I N2 O2 -","- C18 H19 I N2 O2 -","- C144 H152 I8 N16 O16 -","8","2","HB7954","Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions","Acta Crystallographica Section E","2021","77","1","5","13","10.1107/S2056989020015649","","","0.71073","MoKα","","0.0878","0.0475","","","0.1009","0.1161","","","","","","1.037","","","","has coordinates,has Fobs","259556","2020-12-05","05:34:53",""
"2243697","7.451","0.001","11.199","0.003","19.138","0.005","90","","99.59","0.02","90","","1574.6","0.6","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-(2-Fluorobenzoyl)-4-(2-methoxyphenyl)piperazine","","- C18 H19 F N2 O2 -","- C18 H19 F N2 O2 -","- C72 H76 F4 N8 O8 -","4","1","HB7954","Harish Chinthal, Chayanna; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Six 1-halobenzoyl-4-(2-methoxyphenyl)piperazines having <i>Z</i>' values of one, two or four; disorder, pseudosymmetry, twinning and supramolecular assembly in one, two or three dimensions","Acta Crystallographica Section E","2021","77","1","5","13","10.1107/S2056989020015649","","","0.71073","MoKα","","0.0908","0.0486","","","0.1103","0.1277","","","","","","1.021","","","","has coordinates,has Fobs","259556","2020-12-05","05:34:53",""
"2243698","9.2572","0.0009","9.0531","0.0009","15.0557","0.0014","90","","99.329","0.001","90","","1245.1","0.2","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1-Ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one","","- C16 H14 N2 O -","- C16 H14 N2 O -","- C64 H56 N8 O4 -","4","1","PK2652","Al Ati, Gamal; Chkirate, Karim; Mashrai, Ashraf; Mague, Joel T.; Ramli, Youssef; Achour, Redouane; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis and DFT study of 1-ethyl-3-phenyl-1,2-dihydroquinoxalin-2-one","Acta Crystallographica Section E","2021","77","1","18","22","10.1107/S2056989020015819","","","0.71073","MoKα","","0.0468","0.0422","","","0.1254","0.1299","","","","","","1.085","","","","has coordinates,has Fobs","259712","2020-12-09","06:25:08",""
"2243699","10.1306","0.0005","10.7019","0.0006","15.7749","0.0007","90","","97.715","0.004","90","","1694.78","0.15","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","(<i>E</i>)-4-(2,6-Dichlorobenzyl)-6-styrylpyridazin-3(2<i>H</i>)-one","4-(2,6-Dichlorobenzyl)-6-[(<i>E</i>)-2-phenylethenyl]pyridazin-3(2<i>H</i>)-one","","- C19 H14 Cl2 N2 O -","- C19 H14 Cl2 N2 O -","- C76 H56 Cl8 N8 O4 -","4","1","DX2034","Daoui, Said; Cinar, Emine Berrin; Dege, Necmi; Chelfi, Tarik; El Kalai, Fouad; Abudunia, Abdulmalik; Karrouchi, Khalid; Benchat, Noureddine","Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-[(<i>E</i>)-2-phenylethenyl]pyridazin-3(2<i>H</i>)-one","Acta Crystallographica Section E","2021","77","1","23","27","10.1107/S205698902001573X","","","0.71073","MoKα","","0.1329","0.0637","","","0.1416","0.1701","","","","","","1.014","","","","has coordinates,has Fobs","259713","2020-12-09","06:26:11",""
"2243700","6.6864","0.0007","8.1857","0.0009","12.649","0.001","79.424","0.009","85.583","0.009","75.586","0.009","658.78","0.12","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","3-Amino-1<i>H</i>-pyrazol-2-ium 3,5-dinitrobenzoate monohydrate","","- C10 H11 N5 O7 -","- C10 H11 N5 O7 -","- C20 H22 N10 O14 -","2","1","DX2033","Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate","Acta Crystallographica Section E","2021","77","1","34","41","10.1107/S2056989020015959","","","0.71073","MoKα","","0.0627","0.0441","","","0.1047","0.1143","","","","","","1.041","","","","has coordinates,has Fobs","259830","2020-12-12","05:50:51",""
"2243701","8.541","0.0004","14.0507","0.0007","7.5137","0.0004","90","","98.827","0.006","90","","891.02","0.08","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Bis(3-amino-1<i>H</i>-pyrazol-2-ium) fumarate‒fumaric acid (1/1) 2C~3~H~6~N~3~^+^\χdotC~4~H~2~O~4~^2-^\χdotC~4~H~4~O~4~, (II). The reaction of 3-amino-1<i>H</i>-pyrazole with a dilute solution of nitric acid in methanol yields an second, orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate, C~3~H~6~N~3~^+^\χdotNO~3~^-^","","- C14 H18 N6 O8 -","- C14 H18 N6 O8 -","- C28 H36 N12 O16 -","2","0.5","DX2033","Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate","Acta Crystallographica Section E","2021","77","1","34","41","10.1107/S2056989020015959","","","0.71073","MoKα","","0.0509","0.0366","","","0.1036","0.1104","","","","","","1.065","","","","has coordinates,has Fobs","259830","2020-12-12","05:50:52",""
"2243702","7.27","0.001","9.907","0.002","8.551","0.002","90","","90","","90","","615.9","0.2","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","3-Amino-1<i>H</i>-pyrazol-2-ium nitrate","","- C3 H6 N4 O3 -","- C3 H6 N4 O3 -","- C12 H24 N16 O12 -","4","1","DX2033","Archana, Sreeramapura D.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher","Two 3-amino-1<i>H</i>-pyrazol-2-ium salts containing organic anions, and an orthorhombic polymorph of 3-amino-1<i>H</i>-pyrazol-2-ium nitrate","Acta Crystallographica Section E","2021","77","1","34","41","10.1107/S2056989020015959","","","0.71073","MoKα","","0.0449","0.0359","","","0.0863","0.0921","","","","","","1.111","","","","has coordinates,has Fobs","259830","2020-12-12","05:50:52",""
"2243703","6.0686","0.0005","19.2791","0.0015","16.3795","0.0013","90","","94.185","0.004","90","","1911.2","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-(2-Oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate","","- C20 H21 N3 O7 -","- C20 H21 N3 O7 -","- C80 H84 N12 O28 -","4","1","WM5588","Bouzian, Younos; Baydere, Cemile; Dege, Necmi; Ahabchane, Noureddine Hamou; Mague, Joel T.; Abudunia, Abdulmalik; Karrouchi, Khalid; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate","Acta Crystallographica Section E","2021","77","1","28","33","10.1107/S2056989020015960","","","1.54178","CuKα","","0.0486","0.0377","","","0.0864","0.0937","","","","","","1.045","","","","has coordinates,has Fobs","259831","2020-12-12","05:51:27",""
"2243704","12.7166","0.0002","14.4366","0.0002","16.4038","0.0003","105.024","0.001","105.935","0.001","102.999","0.001","2650.82","0.08","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","Hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis{[4-(phenylethynyl)pyridine-κ<i>N</i>]copper(II)} dichloromethane monosolvate","","- C53 H38 Cl8 Cu4 N4 O -","- C53 H38 Cl8 Cu4 N4 O -","- C106 H76 Cl16 Cu8 N8 O2 -","2","1","MW2170","Al Balushi, Rayya A.; Khan, Muhammad S.; Faizi, Md. Serajul Haque; Haque, Ashanul; Molloy, Kieran; Raithby, Paul R.","Synthesis and structural characterization of hexa-μ~2~-chlorido-μ~4~-oxido-tetrakis{[4-(phenylethynyl)pyridine-κ<i>N</i>]copper(II)} dichloromethane monosolvate","Acta Crystallographica Section E","2021","77","1","42","46","10.1107/S2056989020015935","","","0.71073","MoKα","","0.0841","0.0488","","","0.1123","0.1267","","","","","","1.023","","","","has coordinates,has Fobs","259832","2020-12-12","05:52:03",""
"2243705","8.284","0.002","8.006","0.002","31.637","0.006","90","","90","","90","","2098.2","0.8","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","6-Formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one","","- C13 H12 N2 O2 -","- C13 H12 N2 O2 -","- C104 H96 N16 O16 -","8","2","WM5590","Tojiboev, Akmal; Zhurakulov, Sherzod; Vinogradova, Valentina; Englert, Ulli; Wang, Ruimin","Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-11-one","Acta Crystallographica Section E","2021","77","1","47","51","10.1107/S2056989020016059","","","1.54186","CuKα","","0.0378","0.036","","","0.1006","0.1033","","","","","","1.029","","","","has coordinates,has Fobs","259833","2020-12-12","05:52:28",""
"2243706","13.8153","0.0005","15.5676","0.0008","18.9683","0.0005","90","","108.733","0.002","90","","3863.4","0.3","188","2","188","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Dichlorido[8-(diphenylphosphanyl)-2-methylquinoline-κ^2^<i>N</i>,<i>P</i>]palladium(II)","","- C22 H18 Cl2 N P Pd -","- C22 H18 Cl2 N P Pd -","- C176 H144 Cl16 N8 P8 Pd8 -","8","1","WM5591","Mori, Masatoshi; Namioka, Atsushi; Suzuki, Takayoshi","Crystal and molecular structures of dichloridopalladium(II) containing 2-methyl- or 2-phenyl-8-(diphenyphosphanyl)quinoline","Acta Crystallographica Section E","2021","77","1","52","57","10.1107/S2056989020016096","","","0.71075","MoKα","","0.0287","0.0245","","","0.0611","0.0631","","","","","","1.049","","","","has coordinates,has Fobs","259927","2020-12-16","05:55:04",""
"2243707","9.6582","0.0013","9.8765","0.0014","13.0748","0.0014","102.011","0.004","90.426","0.004","109.827","0.004","1143.4","0.3","188","2","188","2","","","","","","","","6","P -1","-P 1","2","","Dichlorido[8-(diphenylphosphanyl)-2-phenylquinoline-κ^2^<i>N</i.,<i>P</i>]palladium(II)","","- C27 H20 Cl2 N P Pd -","- C27 H20 Cl2 N P Pd -","- C54 H40 Cl4 N2 P2 Pd2 -","2","1","","Mori, Masatoshi; Namioka, Atsushi; Suzuki, Takayoshi","Crystal and molecular structures of dichloridopalladium(II) containing 2-methyl- or 2-phenyl-8-(diphenyphosphanyl)quinoline","Acta Crystallographica Section E","2021","77","1","52","57","10.1107/S2056989020016096","","","0.71075","MoKα","","0.0283","0.0247","","","0.0624","0.0637","","","","","","1.059","","","","has coordinates,has Fobs","259927","2020-12-16","05:55:05",""
"2243708","6.088","0.004","7.377","0.005","13.721","0.009","77.34","0.006","89.561","0.007","82.712","0.007","596.3","0.7","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Hexaquaaluminium sulfate nitrate dihydrate","","- Al H16 N O15 S -","- Al H16 N O15 S -","- Al2 H32 N2 O30 S2 -","2","1","WM5585","Svensson, Fredric G.","Synthesis and crystal structures of [Al(H~2~O)~6~](SO~4~)NO~3~·2H~2~O and [Al(H~2~O)~6~](SO~4~)Cl·H~2~O","Acta Crystallographica Section E","2021","77","1","58","61","10.1107/S2056989020015741","","","0.71073","MoKα","","0.0363","0.0338","","","0.0877","0.0903","","","","","","1.103","","","","has coordinates","259928","2020-12-16","05:55:52",""
"2243709","6.164","0.0014","22.933","0.005","7.2876","0.0014","90","","97.328","0.002","90","","1021.8","0.4","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Hexaquaaluminium sulfate chloride monohydrate","","- Al Cl H14 O11 S -","- Al Cl H14 O11 S -","- Al4 Cl4 H56 O44 S4 -","4","1","WM5585","Svensson, Fredric G.","Synthesis and crystal structures of [Al(H~2~O)~6~](SO~4~)NO~3~·2H~2~O and [Al(H~2~O)~6~](SO~4~)Cl·H~2~O","Acta Crystallographica Section E","2021","77","1","58","61","10.1107/S2056989020015741","","","0.71073","MoKα","","0.0278","0.0241","","","0.0619","0.0642","","","","","","1.034","","","","has coordinates","259928","2020-12-16","05:55:52",""
"2243710","24.3559","0.0002","10.7032","0.0002","8.9667","0.0002","90","","93.22","0.002","90","","2333.8","0.07","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","2-Hydroxy-2-phenylacetophenone oxime","2-(<i>N</i>-Hydroxyimino)-1,2-diphenylethanol","","- C14 H13 N O2 -","- C14 H13 N O2 -","- C112 H104 N8 O16 -","8","1","PK2654","Akduran, Nurcan","Crystal structure of 2-hydroxy-2-phenylacetophenone oxime","Acta Crystallographica Section E","2021","77","1","66","69","10.1107/S2056989020016163","","","0.71073","MoKα","","0.0823","0.0482","","","0.1087","0.1236","","","","","","1.032","","","","has coordinates,has disorder,has Fobs","260016","2020-12-19","06:43:59",""
"2243711","17.8228","0.0019","7.4879","0.0008","9.7686","0.001","90","","90","","90","","1303.7","0.2","100","2","100","2","","","","","","","","5","C m c 21","C 2c -2","36","","Dipotassium trimagnesium dihydroxide tris(sulfate) dihydrate","","- H6 K2 Mg3 O16 S3 -","- H6 K2 Mg3 O16 S3 -","- H24 K8 Mg12 O64 S12 -","4","0.5","HB7955","Weil, Matthias","Redetermination of K~2~Mg~3~(OH)~2~(SO~4~)~3~(H~2~O)~2~ from single-crystal X-ray data revealing the correct hydrogen-atom positions","Acta Crystallographica Section E","2021","77","1","62","65","10.1107/S2056989020016217","","","0.71073","MoKα","","0.0184","0.0165","","","0.0387","0.0393","","","","","","1.072","","","","has coordinates,has Fobs","260017","2020-12-19","06:44:22",""
"2243712","8.6686","0.0013","10.519","0.0015","18.998","0.003","75.488","0.009","76.847","0.007","80.905","0.006","1623.7","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","<i>catena</i>-Poly[[tetrakis(1-methylpyrrolidin-2-one-κ<i>O</i>)calcium(II)]-μ-(<i>E</i>)-1,1'-dimethyl-2,2'-dioxo-1,1',2,2'-tetrahydro-[3,3'-bipyrrolylidene]-5,5'-bis(thiolato)-κ^2^<i>O</i>:<i>O</i>']","","- C30 H44 Ca N6 O6 S2 -","- C30 H44 Ca N6 O6 S2 -","- C60 H88 Ca2 N12 O12 S4 -","2","1","PK2649","Butcher, Ray J.; Purdy, Andrew P.; Brown, Paul A.; Gunlycke, Daniel","Synthesis, structure, and theoretical studies of a calcium complex of a unique dianion derived from 1-methylpyrrolidin-2-one","Acta Crystallographica Section E","2021","77","1","70","74","10.1107/S205698902001628X","","","0.71073","MoKα","","0.1812","0.111","","","0.2506","0.3009","","","","","","1.063","","","","has coordinates,has Fobs","260116","2020-12-23","06:15:02",""
"2243713","18.9581","0.0014","6.6461","0.0004","22.4043","0.0016","90","","94.163","0.007","90","","2815.4","0.3","150","0.1","150","0.1","","","","","","","","3","I 1 2 1","I 2y","5","Lawinal","(2<i>S</i>)-5,7-Dihydroxy-6-methyl-4-oxo-2-phenylchromane-8-carbaldehyde","","- C17 H14 O5 -","- C17 H14 O5 -","- C136 H112 O40 -","8","2","ZV2003","Suthiphasilp, Virayu; Meesakul, Pornphimol; Richardson, Christopher; Pyne, Stephen G.; Laphookhieo, Surat","Isolation and crystal structure of lawinal","Acta Crystallographica Section E","2021","77","1","75","78","10.1107/S2056989020016540","","x-ray","0.71073","MoKα","","0.0654","0.0526","","","0.1346","0.1435","","","","","","1.017","","","","has coordinates,has Fobs","260148","2020-12-25","05:25:18",""
"2243714","7.8576","0.001","12.3468","0.0015","14.1147","0.0017","94.295","0.001","104.603","0.001","101.042","0.001","1289.6","0.3","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2,2'-{[(2-Nitrobenzyl)azanediyl}bis(propane-3,1-diyl)}bis[1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione]","","- C29 H26 N4 O6 -","- C29 H26 N4 O6 -","- C58 H52 N8 O12 -","2","1","ZN2003","Holmberg, Ryne; Franz, Vanessa; Moser, Kristen M.; Solano, Ricardo; Moore, Curtis; Rheingold, Arnold L.; Smith, Gary L. N.","Crystal structure of 2,2'-{[(2-nitrobenzyl)azanediyl]bis(propane-3,1-diyl)}bis[1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione]","Acta Crystallographica Section E","2021","77","2","83","85","10.1107/S2056989020016771","","","0.71073","MoKα","","0.0843","0.0604","","","0.1118","0.1241","","","","","","1.052","","","","has coordinates","260882","2021-01-09","06:04:27",""
"2243715","11.7934","0.0004","9.4895","0.0003","8.617","0.0003","90","","106.455","0.002","90","","924.86","0.05","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[dichloridotin(II)]-μ~2~-(4-methylpyridine <i>N</i>-oxide)-κ^2^<i>O</i>:<i>O</i>]","","- C6 H7 Cl2 N O Sn -","- C6 H7 Cl2 N O Sn -","- C24 H28 Cl8 N4 O4 Sn4 -","4","1","WM5593","Henkel, Felix; Reuter, Hans","Two coordination compounds of SnCl~2~ with 4-methylpyridine <i>N</i>-oxide","Acta Crystallographica Section E","2021","77","2","91","95","10.1107/S2056989021000025","","","0.71073","MoKα","","0.0136","0.0126","","","0.0311","0.0315","","","","","","1.123","","","","has coordinates,has Fobs","260883","2021-01-09","06:05:04",""
"2243716","19.9848","0.0008","10.3723","0.0003","14.4644","0.0005","90","","90","","90","","2998.3","0.18","100","2","100","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","Dichloridobis(4-methylpyridine <i>N</i>-oxide-κ<i>O</i>)tin(II)","","- C12 H14 Cl2 N2 O2 Sn -","- C12 H14 Cl2 N2 O2 Sn -","- C96 H112 Cl16 N16 O16 Sn8 -","8","1","","Henkel, Felix; Reuter, Hans","Two coordination compounds of SnCl~2~ with 4-methylpyridine <i>N</i>-oxide","Acta Crystallographica Section E","2021","77","2","91","95","10.1107/S2056989021000025","","","0.71073","MoKα","","0.0335","0.0253","","","0.0586","0.0637","","","","","","1.1","","","","has coordinates,has Fobs","260883","2021-01-09","06:05:04",""
"2243717","13.5479","0.0005","5.0242","0.0002","17.3881","0.0007","90","","101.382","0.002","90","","1160.29","0.08","100","","100","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","2-(Pyridin-2-yl)-1<i>H</i>-perimidine","","- C16 H11 N3 -","- C16 H11 N3 -","- C64 H44 N12 -","4","1","WM5594","Kalle, Paulina; Tatarin, Sergei V.; Zakharov, Alexander Yu.; Kiseleva, Marina A.; Bezzubov, Stanislav I.","Synthesis and comparative structural study of 2-(pyridin-2-yl)-1<i>H</i>-perimidine and its mono- and di-<i>N</i>-methylated analogues","Acta Crystallographica Section E","2021","77","2","96","100","10.1107/S205698902100013X","","x-ray","0.71073","MoKα","","0.0669","0.0568","","","0.1348","0.1402","","","","","","1.052","","","","has coordinates,has Fobs","260884","2021-01-09","06:05:56",""
"2243718","7.5095","0.0002","12.1216","0.0003","13.5616","0.0004","90","","92.547","0.001","90","","1233.25","0.06","100","","100","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1-Methyl-2-(pyridin-2-yl)-1<i>H</i>-perimidine","","- C17 H13 N3 -","- C17 H13 N3 -","- C68 H52 N12 -","4","1","","Kalle, Paulina; Tatarin, Sergei V.; Zakharov, Alexander Yu.; Kiseleva, Marina A.; Bezzubov, Stanislav I.","Synthesis and comparative structural study of 2-(pyridin-2-yl)-1<i>H</i>-perimidine and its mono- and di-<i>N</i>-methylated analogues","Acta Crystallographica Section E","2021","77","2","96","100","10.1107/S205698902100013X","","x-ray","0.71073","MoKα","","0.0699","0.0601","","","0.1404","0.146","","","","","","1.039","","","","has coordinates,has Fobs","260884","2021-01-09","06:05:57",""
"2243719","9.8821","0.0002","9.7125","0.0002","17.9839","0.0004","90","","103.676","0.001","90","","1677.16","0.06","230","","230","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,3-Dimethyl-2-(pyridin-2-yl)-1<i>H</i>-perimidinium iodide","","- C18 H16 I N3 -","- C18 H16 I N3 -","- C72 H64 I4 N12 -","4","1","","Kalle, Paulina; Tatarin, Sergei V.; Zakharov, Alexander Yu.; Kiseleva, Marina A.; Bezzubov, Stanislav I.","Synthesis and comparative structural study of 2-(pyridin-2-yl)-1<i>H</i>-perimidine and its mono- and di-<i>N</i>-methylated analogues","Acta Crystallographica Section E","2021","77","2","96","100","10.1107/S205698902100013X","","x-ray","0.71073","MoKα","","0.0325","0.0278","","","0.0643","0.0666","","","","","","1.055","","","","has coordinates,has Fobs","260884","2021-01-09","06:05:57",""
"2243720","8.81","0.0018","9.9182","0.0016","11.165","0.002","81.205","0.007","70.657","0.006","72.642","0.004","877","0.3","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","Ethyl (4<i>R</i>,4a<i>S</i>)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylate","","- C20 H19 N O5 -","- C20 H19 N O5 -","- C40 H38 N2 O10 -","2","1","WM5592","Zaytsev, Vladimir P.; Chervyakova, Lala V.; Sorokina, Elena A.; Vasilyev, Kirill A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of ethyl (4<i>R</i>,4a<i>S</i>)-2-methyl-5,8-dioxo-6-phenyl-4a,5,6,7,7a,8-hexahydro-4<i>H</i>-furo[2,3-<i>f</i>]isoindole-4-carboxylate","Acta Crystallographica Section E","2021","77","2","86","90","10.1107/S2056989020016801","","","0.71073","MoKα","","0.0491","0.0435","","","0.1187","0.125","","","","","","1.04","","","","has coordinates,has Fobs","260885","2021-01-09","06:06:28",""
"2243721","7.9555","0.0004","13.3696","0.0007","9.9708","0.0005","90","","112.874","0.002","90","","977.12","0.09","200","2","200.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","[2-(4-Acetyloxy-1<i>H</i>-indol-3-yl)ethyl](methyl)ethylazanium 3-carboxyprop-2-enoate","","- C19 H24 N2 O6 -","- C19 H24 N2 O6 -","- C38 H48 N4 O12 -","2","1","HB7959","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","Psilacetin derivatives: fumarate salts of the methyl‒ethyl, methyl‒allyl and diallyl variants of the psilocin prodrug","Acta Crystallographica Section E","2021","77","2","101","106","10.1107/S2056989021000116","","","0.71073","MoKα","","0.0586","0.0523","","","0.1386","0.1461","","","","","","1.043","","","","has coordinates,has disorder,has Fobs","260886","2021-01-09","06:07:15",""
"2243722","7.9702","0.0004","14.1788","0.0007","9.8035","0.0005","90","","113.394","0.002","90","","1016.8","0.09","297","2","297.15","","","","","","","","","4","P 1 21 1","P 2yb","4","","[2-(4-Acetyloxy-1<i>H</i>-indol-3-yl)ethyl](methyl)prop-2-enylazanium 3-carboxyprop-2-enoate","","- C20 H24 N2 O6 -","- C20 H24 N2 O6 -","- C40 H48 N4 O12 -","2","1","HB7959","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","Psilacetin derivatives: fumarate salts of the methyl‒ethyl, methyl‒allyl and diallyl variants of the psilocin prodrug","Acta Crystallographica Section E","2021","77","2","101","106","10.1107/S2056989021000116","","","0.71073","MoKα","","0.0468","0.0425","","","0.1084","0.1134","","","","","","1.043","","","","has coordinates,has Fobs","260886","2021-01-09","06:07:16",""
"2243723","23.6642","0.0019","8.4204","0.0007","23.4002","0.0018","90","","111.614","0.002","90","","4334.9","0.6","297","2","297.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Bis{[2-(4-acetyloxy-1<i>H</i>-indol-3-yl)ethyl]diprop-2-enylazanium} but-2-enedioate‒(<i>E</i>)-butenedioic acid (1/1)","","- C44 H52 N4 O12 -","- C44 H52 N4 O12 -","- C176 H208 N16 O48 -","4","0.5","HB7959","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","Psilacetin derivatives: fumarate salts of the methyl‒ethyl, methyl‒allyl and diallyl variants of the psilocin prodrug","Acta Crystallographica Section E","2021","77","2","101","106","10.1107/S2056989021000116","","","0.71073","MoKα","","0.0613","0.0509","","","0.1297","0.1396","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","260886","2021-01-09","06:07:16",""
"2243724","20.2495","0.0009","6.8046","0.0005","13.4969","0.0005","90","","90","","90","","1859.73","0.17","109.7","0.5","109.7","0.5","","","","","","","","5","P n m a","-P 2ac 2n","62","Bis(difluoroboron)bis(pyrrol-2-yl)methylenediaminophenylene","(μ-<i>N</i>-[(3,5-Dimethyl-1<i>H</i>-pyrrol-2-yl)methylidene]<i>N</i>-{{4-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylideneazaniumyl]phenyl}azanium)bis[difluoridoboron(IV)]","","- C20 H20 B2 F4 N4 -","- C20 H20 B2 F4 N4 -","- C80 H80 B8 F16 N16 -","4","0.5","EX2040","Liu, Xiaoxue; Li, Tuo; Yin, Zhenming","Crystal structure and fluorescence study of (μ-<i>N</i>-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylidene]-<i>N</i>-{4-[(3,5-dimethyl-1<i>H</i>-pyrrol-2-yl)methylideneazaniumyl]phenyl}azanium)bis[difluoridoboron(IV)]","Acta Crystallographica Section E","2021","77","2","126","129","10.1107/S2056989021000463","","x-ray","1.54184","CuKα","","0.0665","0.0476","","","0.1163","0.1259","","","","","","1.006","","","","has coordinates,has disorder,has Fobs","260999","2021-01-16","05:41:34",""
"2243725","12.0487","0.0004","13.9821","0.0005","15.0239","0.0005","90","","106.606","0.001","90","","2425.46","0.14","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-[(7-Acetyl-4-cyano-6-hydroxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-<i>N</i>-phenylacetamide","","- C28 H27 N3 O3 S -","- C28 H27 N3 O3 S -","- C112 H108 N12 O12 S4 -","4","1","VM2243","Al-Taifi, Elham A.; Maraei, Islam S.; Bakhite, Etify A.; Demirtas, Güneş; Mague, Joel. T.; Mohamed, Shaaban K.; Ramli, Youssef","Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hydroxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-<i>N</i>-phenylacetamide","Acta Crystallographica Section E","2021","77","2","121","125","10.1107/S2056989021000372","","","1.54178","CuKα","","0.0354","0.0315","","","0.0792","0.0825","","","","","","1.057","","","","has coordinates,has Fobs","261000","2021-01-16","05:42:00",""
"2243726","27.7311","0.0018","7.1747","0.0009","11.7849","0.0014","90","","94.101","0.004","90","","2338.7","0.4","100","2","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(<i>E</i>)-1,3-Dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole","","- C11 H12 N6 O2 -","- C11 H12 N6 O2 -","- C88 H96 N48 O16 -","8","1","JY2004","Heras Martinez, Hector Mario; Chavez Flores, David; Hillesheim, Patrick C.; Patil, Siddappa; Bugarin, Alejandro","Crystal structure and spectroscopic properties of (<i>E</i>)-1,3-dimethyl-2-[3-(4-nitrophenyl)triaz-2-enylidene]-2,3-dihydro-1<i>H</i>-imidazole","Acta Crystallographica Section E","2021","77","2","130","133","10.1107/S2056989021000426","","","0.71073","MoKα","","0.0916","0.0701","","","0.1486","0.1582","","","","","","1.16","","","","has coordinates,has Fobs","261001","2021-01-16","05:42:26",""
"2243727","4.7297","0.001","7.8993","0.0016","13.044","0.003","91.57","0.03","96.51","0.03","104.79","0.03","467.35","0.19","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid","","- C8 H3 Cl F3 N O4 -","- C8 H3 Cl F3 N O4 -","- C16 H6 Cl2 F6 N2 O8 -","2","1","TX2035","Richter, Adrian; Goddard, Richard; Schlegel, Tom; Imming, Peter; Seidel, Rüdiger W.","2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid and -benzamide: structural characterization of two precursors for antitubercular benzothiazinones","Acta Crystallographica Section E","2021","77","2","142","147","10.1107/S2056989021000517","","","0.6199","synchrotron","","0.0304","0.03","","","0.0811","0.0815","","","","","","1.053","","","","has coordinates,has Fobs","261083","2021-01-20","06:22:22",""
"2243728","8.3012","0.0012","28.23","0.004","9.1522","0.0014","90","","110.424","0.003","90","","2009.9","0.5","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-Chloro-3-nitro-5-(trifluoromethyl)benzamide","","- C8 H4 Cl F3 N2 O3 -","- C8 H4 Cl F3 N2 O3 -","- C64 H32 Cl8 F24 N16 O24 -","8","2","TX2035","Richter, Adrian; Goddard, Richard; Schlegel, Tom; Imming, Peter; Seidel, Rüdiger W.","2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid and -benzamide: structural characterization of two precursors for antitubercular benzothiazinones","Acta Crystallographica Section E","2021","77","2","142","147","10.1107/S2056989021000517","","","0.71073","MoKα","","0.0971","0.0559","","","0.1188","0.1357","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","261083","2021-01-20","06:22:23",""
"2243729","8.5404","0.0008","9.0144","0.0009","21.6217","0.0019","92.922","0.008","98.873","0.007","113.038","0.009","1502.1","0.3","293","2","293.15","","","","","","","","","5","P -1","-P 1","2","","Sodium 2-[1-methyl-5-(4-methylbenzoyl)-1<i>H</i>-pyrrol-2-yl]acetate dihydrate","","- C30 H36 N2 Na2 O10 -","- C30 H36 N2 Na2 O10 -","- C60 H72 N4 Na4 O20 -","2","1","ZQ2259","Konovalova, Irina S.; Kovalenko, Sergiy M.; Kravchenko, Dmitry V.; Chuev, Vladimir P.","Crystal structure of the non-steroidal anti-inflammatory drug (NSAID) tolmetin sodium","Acta Crystallographica Section E","2021","77","2","134","137","10.1107/S2056989021000414","","x-ray","0.71073","MoKα","","0.0984","0.0638","","","0.161","0.191","","","","","","1.003","","","","has coordinates,has Fobs","261084","2021-01-20","06:22:57",""
"2243730","7.1335","0.0004","11.7297","0.0006","15.4593","0.0007","90","","90","","90","","1293.54","0.11","293","2","293","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","2-Methyl-3-nitro-<i>N</i>-[(<i>E</i>)-(5-nitrothiophen-2-yl)methylidene]aniline","","- C12 H9 N3 O4 S -","- C12 H9 N3 O4 S -","- C48 H36 N12 O16 S4 -","4","1","YK2142","Kansiz, Sevgi; Dege, Necmi; Ozturk, Seyhan; Akdemir, Nesuhi; Tarcan, Erdoğan; Arslanhan, Ali; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of 2-methyl-3-nitro-<i>N</i>-[(<i>E</i>)-(5-nitrothiophen-2-yl)methylidene]aniline","Acta Crystallographica Section E","2021","77","2","138","141","10.1107/S2056989021000529","","","0.71073","MoKα","","0.1048","0.0528","","","0.1115","0.129","","","","","","0.905","","","","has coordinates,has Fobs","261085","2021-01-20","06:23:20",""
"2243731","12.6654","0.0001","17.6394","0.00018","10.888","0.00011","90","","90","","90","","2432.49","0.04","108","2","108","2","","","","","","","","5","A e a 2","A 2 -2ab","41","","Bis{2-hydroxy-<i>N</i>'-[1-(pyrazin-2-yl)ethylidene]benzohydrazidato}cadmium(II)","","- C26 H22 Cd N8 O4 -","- C26 H22 Cd N8 O4 -","- C104 H88 Cd4 N32 O16 -","4","0.5","ZL5004","Yang, Ping; Xie, Xiao-Bao; Shi, Qing-Shan","Crystal structure of bis{2-hydroxy-<i>N</i>'-[1-(pyrazin-2-yl)ethylidene]benzohydrazidato}cadmium(II)","Acta Crystallographica Section E","2021","77","2","153","157","10.1107/S2056989021000657","","","1.54178","CuKα","","0.0258","0.0257","","","0.0748","0.0749","","","","","","1.201","","","","has coordinates,has Fobs","261170","2021-01-23","06:14:11",""
"2243732","16.991","0.0012","15.5187","0.0011","13.8864","0.0009","90","","126.189","0.001","90","","2955.1","0.4","173","2","173","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","[3,10-Bis(4-fluorophenethyl)-1,3,5,8,10,12-hexaazacyclotetradecane]nickel(II) bis(perchlorate)","","- C24 H36 Cl2 F2 N6 Ni O8 -","- C24 H36 Cl2 F2 N6 Ni O8 -","- C96 H144 Cl8 F8 N24 Ni4 O32 -","4","0.5","VM2242","Kwak, Chee-Hun; Chang, Mee","Crystal structure of [3,10-bis(4-fluorophenethyl)-1,3,5,8,10,12-hexaazacyclotetradecane]nickel(II) diperchlorate","Acta Crystallographica Section E","2021","77","2","148","152","10.1107/S2056989020016795","","","0.71073","MoKα","","0.0861","0.068","","","0.1492","0.1587","","","","","","1.13","","","","has coordinates,has disorder,has Fobs","261171","2021-01-23","06:14:38",""
"2243733","30.1386","0.0006","11.2948","0.0001","16.4726","0.0003","90","","139.457","0.004","90","","3644.9","0.3","200","0.1","200","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","1,1-Dibutyl-1<i>H</i>,3<i>H</i>-naphtho[1,8-<i>cd</i>][1,2,6]oxastannaborinin-3-ol","","- C18 H25 B O2 Sn -","- C18 H25 B O2 Sn -","- C144 H200 B8 O16 Sn8 -","8","1","ZQ2260","Breitwieser, Kevin; Chen, Peter","Crystal structure of a 1,1-dibutyl-1<i>H</i>,3<i>H</i>-naphtho[1,8-<i>cd</i>][1,2,6]oxastannaborinin-3-ol","Acta Crystallographica Section E","2021","77","2","180","183","10.1107/S2056989021000712","","","1.54184","CuKα","","0.0247","0.0237","","","0.0651","0.0659","","","","","","1.08","","","","has coordinates,has disorder,has Fobs","261260","2021-01-27","06:18:50",""
"2243734","9.616","0.0004","15.8209","0.0007","19.0324","0.0009","71.2052","0.0008","85.1144","0.0008","87.9801","0.0009","2731","0.2","100","2","100","2","","","","","","","","4","P -1","-P 1","2","RuPhos","2-Dicyclohexylphosphanyl-2',6'-bis(propan-2-yloxy)biphenyl","","- C30 H43 O2 P -","- C30 H43 O2 P -","- C120 H172 O8 P4 -","4","2","MW2173","Carsch, Kurtis M.; Ho, William; Lui, Kai Hin; Valtierra, Gregory; Dogutan, Dilek K.; Nocera, Daniel G.; Zheng, Shao-Liang","Crystal structure of the RuPhos ligand","Acta Crystallographica Section E","2021","77","2","171","174","10.1107/S2056989021000542","","","0.71073","MoKα","","0.0559","0.042","","","0.1078","0.1164","","","","","","1.051","","","","has coordinates,has Fobs","261261","2021-01-27","06:23:32",""
"2243735","10.14886","0.00018","11.1827","0.0002","11.6411","0.0002","66.724","0.001","77.693","0.001","63.613","0.001","1086.06","0.04","193","2","193.15","","","","","","","","","4","P -1","-P 1","2","","1,2-Bis(4-fluorophenyl)-1-hydroxy-2,3,8-trimethoxyacenaphthene","","- C27 H22 F2 O4 -","- C27 H22 F2 O4 -","- C54 H44 F4 O8 -","2","1","VM2244","Iitsuka, Hiroaki; Li, Kun; Kobayashi, Miyuki; Iida, Kikuko; Yonezawa, Noriyuki; Okamoto, Akiko","Crystal structure of 1,2-bis(4-fluorophenyl)-1-hydroxy-2,3,8-trimethoxyacenaphthene: formation of a five-membered intramolecular O—H···O hydrogen-bonded ring","Acta Crystallographica Section E","2021","77","2","175","179","10.1107/S2056989021000669","","","1.54187","CuKα","","0.0444","0.0433","","","0.1141","0.1152","","","","","","1.056","","","","has coordinates,has Fobs","261262","2021-01-27","06:24:06",""
"2243736","20.3693","0.0009","10.0956","0.0004","39.1991","0.0016","90","","98.443","0.004","90","","7973.6","0.6","293","2","293","2","","","","","","","","4","C 1 c 1","C -2yc","9","","(<i>E</i>)-<i>N</i>-(4-Methoxyphenyl)-2[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetamide","","- C24 H21 N O4 -","- C24 H21 N O4 -","- C384 H336 N16 O64 -","16","4","EY2003","Nguyen Tien, Cong; Vu Quoc, Trung; Nguyen Dang, Dat; Le Duc, Giang; Van Meervelt, Luc","Synthesis and structure of (<i>E</i>)-<i>N</i>-(4-methoxyphenyl)-2-[4-(3-oxo-3-phenylprop-1-en-1-yl)phenoxy]acetamide","Acta Crystallographica Section E","2021","77","2","184","189","10.1107/S2056989021000864","","x-ray","0.71073","MoKα","","0.0586","0.0451","","","0.1171","0.1271","","","","","","1.007","","","","has coordinates,has Fobs","261318","2021-01-30","06:09:21",""
"2243737","7.7368","0.0003","12.1233","0.0005","17.5528","0.0008","90","","102.154","0.001","90","","1609.47","0.12","297","2","297.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Bis(5-methoxy-2,<i>N</i>,<i>N</i>-trimethyltryptammonium) fumarate","Bis{[2-(5-methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]dimethylazanium} 2<i>E</i>)-but-2-enedioate","","- C16 H22 N2 O3 -","- C16 H22 N2 O3 -","- C64 H88 N8 O12 -","4","1","YZ2004","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of natural tryptamines found in <i>Bufo alvarius</i> toads","Acta Crystallographica Section E","2021","77","2","190","194","10.1107/S2056989021000803","","","0.71073","MoKα","","0.0687","0.0566","","","0.1449","0.1566","","","","","","1.03","","","","has coordinates,has Fobs","261319","2021-01-30","06:10:10",""
"2243738","7.5067","0.0008","22.657","0.003","10.0894","0.0011","90","","97.225","0.004","90","","1702.4","0.3","297","2","297.15","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","5-Methoxy-2,<i>N</i>,<i>N</i>,<i>N</i>-tetramethyltryptammonium iodide","[2-(5-Methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide","","- C15 H23 I N2 O -","- C15 H23 I N2 O -","- C60 H92 I4 N8 O4 -","4","1","","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of natural tryptamines found in <i>Bufo alvarius</i> toads","Acta Crystallographica Section E","2021","77","2","190","194","10.1107/S2056989021000803","","","0.71073","MoKα","","0.0329","0.0278","","","0.0579","0.0608","","","","","","1.167","","","","has coordinates,has Fobs","261319","2021-01-30","06:10:10",""
"2243739","10.9091","0.001","14.091","0.0011","11.4029","0.001","90","","100.338","0.003","90","","1724.4","0.3","297","2","297.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","5-Methoxy-2,<i>N</i>,<i>N</i>,<i>N</i>-tetramethyltryptammonium iodide monohydrate","[2-(5-Methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide monohydrate","","- C15 H25 I N2 O2 -","- C15 H25 I N2 O2 -","- C60 H100 I4 N8 O8 -","4","1","","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of natural tryptamines found in <i>Bufo alvarius</i> toads","Acta Crystallographica Section E","2021","77","2","190","194","10.1107/S2056989021000803","","","0.71073","MoKα","","0.0243","0.0209","","","0.0509","0.0539","","","","","","1.1","","","","has coordinates,has Fobs","261319","2021-01-30","06:10:10",""
"2243740","10.7038","0.0003","11.6096","0.0004","17.5182","0.0005","90","","90","","90","","2176.93","0.11","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","3-Amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile","","- C28 H21 N3 O -","- C28 H21 N3 O -","- C112 H84 N12 O4 -","4","1","VM2245","Naghiyev, Farid N.; Grishina, Maria M.; Khrustalev, Victor N.; Khalilov, Ali N.; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile","Acta Crystallographica Section E","2021","77","2","195","199","10.1107/S2056989021000785","","","0.71073","MoKα","","0.1072","0.0539","","","0.1007","0.1234","","","","","","1.011","","","","has coordinates,has Fobs","261320","2021-01-30","06:10:44",""
"2243741","8.4791","0.0008","10.4091","0.001","13.6862","0.0014","90.138","0.008","94.833","0.008","113.745","0.007","1100.9","0.2","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","4-(2-Oxo-1,2,3,4-tetrahydroquinolin-8-yl)-1-[(6-phenylpyridin-3-yl)methyl]piperazin-1-ium chloride","","- C25 H27 Cl N4 O -","- C25 H27 Cl N4 O -","- C50 H54 Cl2 N8 O2 -","2","1","","Ullah, Nisar; Stoeckli-Evans, Helen","Crystal structure and Hirshfeld surface analysis of the hydrochloride salt of 8-{4-[(6-phenylpyridin-3-yl)methyl]piperazin-1-yl}-3,4-dihydroquinolin-2(1<i>H</i>)-one","Acta Crystallographica Section E","2021","77","2","208","212","10.1107/S2056989021000979","","","0.71073","MoKα","","0.0513","0.0327","","","0.0683","0.0708","","","","","","0.833","","","","has coordinates,has Fobs","261321","2021-01-30","06:11:07",""
"2243742","7.655","0.0015","23.533","0.005","8.313","0.0017","90","","102.45","0.03","90","","1462.3","0.5","220","2","220","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,14-Diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.0^7,12^]docosane tetrachloride tetrahydrate","","- C22 H56 Cl4 N4 O4 -","- C22 H56 Cl4 N4 O4 -","- C44 H112 Cl8 N8 O8 -","2","0.5","WM5597","Moon, Dohyun; Choi, Jong-Ha","Crystal structure of 3,14-diethyl-2,6,13,17-tetraazoniatricyclo[16.4.0.0^7,12^]docosane tetrachloride tetrahydrate from synchrotron X-ray data","Acta Crystallographica Section E","2021","77","2","213","216","10.1107/S2056989021001006","","","0.61","synchrotron","","0.0396","0.0354","","","0.1026","0.1045","","","","","","1.088","","","","has coordinates,has Fobs","261322","2021-01-30","06:11:32",""
"2243743","33.888","0.004","14.9497","0.0018","8.2021","0.001","90","","94.447","0.004","90","","4142.8","0.9","173","2","173.15","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","4-{[(<i>E</i>)-(7-Methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one","","- C20 H19 N3 O4 -","- C20 H19 N3 O4 -","- C160 H152 N24 O32 -","8","1","HB7958","Arderne, Charmaine; Fotsing, Marthe Carine Djuide; Ndinteh, Derek Tantoh","Synthesis and structure of 4-{[(<i>E</i>)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one","Acta Crystallographica Section E","2021","77","2","200","203","10.1107/S2056989021000797","","","0.71073","MoKα","","0.1126","0.0629","","","0.1462","0.1607","","","","","","1.05","","","","has coordinates,has Fobs","261323","2021-01-30","06:11:55",""
"2243744","4.9472","0.0005","9.9021","0.001","7.1002","0.0007","90","","91.464","0.003","90","","347.71","0.06","120","2","120","2","","","","","","","","4","P 1 n 1","P -2yac","7","","1,3-Dithiane 1,1,3,3-tetraoxide","","- C4 H8 O4 S2 -","- C4 H8 O4 S2 -","- C8 H16 O8 S4 -","2","1","EY2004","Harlow, Richard L.; Oliver, Allen G.; Sammes, Michael P.","C—H···O contacts in the crystal structure of 1,3-dithiane 1,1,3,3-tetraoxide","Acta Crystallographica Section E","2021","77","2","204","207","10.1107/S2056989021000876","","","0.71073","MoKα","","0.0278","0.0265","","","0.0544","0.0549","","","","","","1.154","","","","has coordinates,has Fobs","261324","2021-01-30","06:12:18",""
"2243745","10.05103","0.00009","10.62943","0.00011","15.64759","0.00016","90","","90","","90","","1671.74","0.03","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","<i>trans</i>-3,7,9,9-Tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine","","- C20 H27 N -","- C20 H27 N -","- C80 H108 N4 -","4","1","HB7966","Acelas, Mauricio; Dugarte-Dugarte, Analio; Romero Bohórquez, Arnold R.; Henao, José Antonio; Delgado, José Miguel; Díaz de Delgado, Graciela","Synthesis, crystal structure, Hirshfeld surface analysis and energy framework calculations of <i>trans</i>-3,7,9,9-tetramethyl-10-(prop-2-yn-1-yl)-1,2,3,4,4a,9,9a,10-octahydroacridine","Acta Crystallographica Section E","2021","77","3","226","232","10.1107/S2056989021001183","","x-ray","1.54184","CuKα","","0.0395","0.0391","","","0.1063","0.1065","","","","","","1.108","","","","has coordinates,has Fobs","261820","2021-02-06","07:14:34",""
"2243746","13.8395","0.0009","20.0443","0.0019","9.6347","0.0009","90","","102.8","0.003","90","","2606.3","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Di-<i>tert</i>-butyl <i>N</i>,<i>N</i>'-{[13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexaazapentacyclo[25.3.1.1^5,8^.1^12,16^.1^20,23^]tetratriaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetradecaene-14,29-diyl]bis(methylene)}dicarbamate methanol disolvate","","- C54 H80 N8 O6 -","- C54 H80 N8 O6 -","- C108 H160 N16 O12 -","2","0.5","ZQ2258","Amrhein, Felix; Schwarzer, Anke; Mazik, Monika","Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms","Acta Crystallographica Section E","2021","77","3","233","236","10.1107/S2056989021001067","","","0.71073","MoKα","","0.0503","0.0384","","","0.0951","0.103","","","","","","1.019","","","","has coordinates,has Fobs","261821","2021-02-06","07:14:58",""
"2243747","6.8064","0.0002","9.5045","0.0002","11.9482","0.0003","79.551","0.001","87.82","0.001","77.083","0.001","740.89","0.03","296","2","296","2","","","","","","","","5","P -1","-P 1","2","4,5-Dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one","8,9-Dibromo-7-methyl-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,5^]decan-4-one","","- C15 H15 Br2 N O2 -","- C15 H15 Br2 N O2 -","- C30 H30 Br4 N2 O4 -","2","1","YK2144","Mertsalov, Dmitriy F.; Nadirova, Maryana A.; Chervyakova, Lala V.; Grigoriev, Mikhail S.; Shelukho, Evgeniya R.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one","Acta Crystallographica Section E","2021","77","3","237","241","10.1107/S205698902100116X","","","0.71073","MoKα","","0.0358","0.0245","","","0.0562","0.0593","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","261867","2021-02-10","05:56:08",""
"2243748","13.8467","0.0003","15.8409","0.0003","8.0225","0.0002","90","","104.814","0.001","90","","1701.2","0.07","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-(2,3-Dimethylanilino)-<i>N</i>'-[(<i>E</i>)-(furan-2-yl)methylidene]benzohydrazide","","- C20 H19 N3 O2 -","- C20 H19 N3 O2 -","- C80 H76 N12 O8 -","4","1","WM5599","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Albayati, Mustafa R.; Elgarhy, Sahar M. I.; Al-Taifi, Elham A.","Crystal structures of two hydrazide derivatives of mefenamic acid, 3-(2,3-dimethylanilino)-<i>N</i>'-[(<i>E</i>)-(furan-2-yl)methylidene]benzohydrazide and <i>N</i>'-[(<i>E</i>)-benzylidene]-2-(2,3-dimethylanilino)benzohydrazide","Acta Crystallographica Section E","2021","77","3","242","246","10.1107/S2056989021001353","","","1.54178","CuKα","","0.0421","0.0363","","","0.0909","0.0951","","","","","","1.051","","","","has coordinates,has Fobs","261939","2021-02-13","06:11:25",""
"2243749","14.3493","0.0008","15.7501","0.0009","8.3737","0.0005","90","","106.285","0.002","90","","1816.55","0.18","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>'-[(<i>E</i>)-Benzylidene]-2-(2,3-dimethylanilino)-benzohydrazide","","- C22 H21 N3 O -","- C22 H21 N3 O -","- C88 H84 N12 O4 -","4","1","WM5599","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Albayati, Mustafa R.; Elgarhy, Sahar M. I.; Al-Taifi, Elham A.","Crystal structures of two hydrazide derivatives of mefenamic acid, 3-(2,3-dimethylanilino)-<i>N</i>'-[(<i>E</i>)-(furan-2-yl)methylidene]benzohydrazide and <i>N</i>'-[(<i>E</i>)-benzylidene]-2-(2,3-dimethylanilino)benzohydrazide","Acta Crystallographica Section E","2021","77","3","242","246","10.1107/S2056989021001353","","","1.54178","CuKα","","0.0444","0.0367","","","0.0868","0.092","","","","","","1.044","","","","has coordinates,has Fobs","261939","2021-02-13","06:11:27",""
"2243750","9.5289","0.0002","18.6653","0.0005","13.8046","0.0003","90","","96.41","0.002","90","","2439.93","0.1","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Ethyl 2-[9-(2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,4a,5,6,7,8a,9,9a,10,10a-dodecahydroacridin-10-yl]acetate","","- C27 H33 N O5 -","- C27 H33 N O5 -","- C108 H132 N4 O20 -","4","1","HB7967","Allah, Omyma A. A. Abd; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Jasinski, Jerry P.; Elgarhy, Sahar M. I.","Crystal structure and Hirshfeld surface analysis of ethyl 2-[9-(2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,4a,5,6,7,8a,9,9a,10,10a-dodecahydroacridin-10-yl]acetate","Acta Crystallographica Section E","2021","77","3","247","250","10.1107/S2056989021001341","","x-ray","1.54184","CuKα","","0.0534","0.0453","","","0.119","0.1264","","","","","","1.041","","","","has coordinates,has disorder,has Fobs","261940","2021-02-13","06:12:02",""
"2243751","17.4839","0.0005","8.2993","0.0003","21.512","0.0007","90","","106.115","0.002","90","","2998.83","0.17","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-Benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one","","- C15 H15 Br2 N O2 -","- C15 H15 Br2 N O2 -","- C120 H120 Br16 N8 O16 -","8","2","JY2005","Mertsalov, Dmitriy F.; Zaytsev, Vladimir P.; Pokazeev, Kuzma M.; Grigoriev, Mikhail S.; Bachinsky, Alexander V.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one","Acta Crystallographica Section E","2021","77","3","255","259","10.1107/S2056989021001481","","","0.71073","MoKα","","0.1029","0.0432","","","0.0772","0.0912","","","","","","1.019","","","","has coordinates,has Fobs","261941","2021-02-13","06:12:30",""
"2243752","11.821","0.0008","11.8395","0.0008","16.7336","0.0011","77.949","0.001","79.555","0.001","77.511","0.001","2213.3","0.3","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","(<i>RS</i>)-3-Hydroxy-2-{[(3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindol-6-yl]methyl}isoindolin-1-one","","- C24 H24 N2 O5 S -","- C24 H24 N2 O5 S -","- C96 H96 N8 O20 S4 -","4","2","ZV2004","Mertsalov, Dmitriy F.; Nadirova, Maryana A.; Sorokina, Elena A.; Vinokurova, Marina A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Kolesnik, Irina A.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of (<i>RS</i>)-3-hydroxy-2-{[(3a<i>RS</i>,6<i>RS</i>,7a<i>RS</i>)-2-(4-methylphenylsulfonyl)-2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-1<i>H</i>-isoindol-6-yl]methyl}isoindolin-1-one","Acta Crystallographica Section E","2021","77","3","260","265","10.1107/S2056989021001626","","","0.71073","MoKα","","0.1027","0.0604","","","0.128","0.1472","","","","","","1.018","","","","has coordinates,has Fobs","262020","2021-02-17","06:01:49",""
"2243753","7.6516","0.0005","9.9272","0.0006","10.0722","0.0006","95.204","0.004","107.729","0.004","111.462","0.004","660.34","0.08","90","0.5","90","0.5","","","","","","","","5","P -1","-P 1","2","(bpy)Cu(2-(hydroxymethyl)tartronate)","[(2,2'-Bipyridine-κ^2^<i>N</i>,<i>N</i>')[2-hydroxy-2-(hydroxymethyl-κ<i>O</i>)propanedioato-κ^2^<i>O</i>^1^,<i>O</i>^3^]copper(II)]","","- C14 H12 Cu N2 O6 -","- C14 H12 Cu N2 O6 -","- C28 H24 Cu2 N4 O12 -","2","1","PK2655","Gao, Sen; Fronczek, Frank R.; Maverick, Andrew W.","A copper complex of an unusual hydroxy‒carboxylate ligand: [Cu(bpy)(C~4~H~4~O~6~)]","Acta Crystallographica Section E","2021","77","3","282","285","10.1107/S2056989021001286","","","0.71073","MoKα","","0.0974","0.0489","","","0.0912","0.1049","","","","","","1.021","","","","has coordinates,has Fobs","262111","2021-02-20","06:15:59",""
"2243754","6.2758","0.0003","23.6912","0.001","7.776","0.004","90","","91.21","0.02","90","","1155.9","0.6","100","2","100","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Bicyclo[3.3.0]octane-<i>endo</i>-3,<i>endo</i>-7-diol‒bicyclo[3.3.0]octane-<i>endo</i>-3,<i>exo</i>-7-diol (2/1)","","- C8 H14 O2 -","- C8 H14 O2 -","- C48 H84 O12 -","6","1.5","ZL2800","Chan, Isa Y. H.; Bhadbhade, Mohan M.; Bishop, Roger","Threefold helical assembly <i>via</i> hydroxy hydrogen bonds: the 2:1 co-crystal of bicyclo[3.3.0]octane-<i>endo</i>-3,<i>endo</i>-7-diol and bicyclo[3.3.0]octane-<i>endo</i>-3,<i>exo</i>-7-diol","Acta Crystallographica Section E","2021","77","3","270","276","10.1107/S2056989021001730","","","0.71073","Synchrotron","","0.0525","0.0486","","","0.1242","0.1273","","","","","","1.056","","","","has coordinates,has disorder,has Fobs","262112","2021-02-20","06:16:24",""
"2243755","26.8396","0.0006","5.1174","0.0001","17.2574","0.0004","90","","121.764","0.001","90","","2015.27","0.08","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","3-[(1<i>E</i>)-(4-{4-[(<i>E</i>)-(3-Hydroxybenzylidene)amino]phenoxy}phenylimino)methyl]phenol","","- C26 H20 N2 O3 -","- C26 H20 N2 O3 -","- C104 H80 N8 O12 -","4","0.5","YK2146","Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hawaiz, Farouq E.; Elgarhy, Sahar M. I.; Al-Taifi, Elham A.","Crystal structure and Hirshfeld surface analysis of 3-[(1<i>E</i>)-(4-{4-[(<i>E</i>)-(3-hydroxybenzylidene)amino]phenoxy}phenylimino)methyl]phenol","Acta Crystallographica Section E","2021","77","3","266","269","10.1107/S205698902100181X","","","1.54178","CuKα","","0.0347","0.033","","","0.0842","0.086","","","","","","1.053","","","","has coordinates,has Fobs","262113","2021-02-20","06:16:48",""
"2243756","18.3849","0.0013","7.7063","0.0006","13.9216","0.001","90","","100.136","0.005","90","","1941.6","0.2","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-[2-(4-Fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide","","- C21 H16 F N3 O3 S -","- C21 H16 F N3 O3 S -","- C84 H64 F4 N12 O12 S4 -","4","1","DJ2021","Dey, Dhananjay; Shruti, I.; Chopra, Deepak; Mohan, T. P.","Structural investigation of <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide","Acta Crystallographica Section E","2021","77","3","277","281","10.1107/S2056989021001900","","","0.71073","MoKα","","0.0796","0.043","","","0.1048","0.1188","","","","","","1.041","","","","has coordinates,has Fobs","262114","2021-02-20","06:17:25",""
"2243757","47.298","0.003","4.8054","0.0003","18.4939","0.001","90","","100.429","0.006","90","","4134","0.4","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","<i>N</i>-[2-(4-Fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide","","- C22 H18 F N3 O4 S -","- C22 H18 F N3 O4 S -","- C176 H144 F8 N24 O32 S8 -","8","1","","Dey, Dhananjay; Shruti, I.; Chopra, Deepak; Mohan, T. P.","Structural investigation of <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and <i>N</i>-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide","Acta Crystallographica Section E","2021","77","3","277","281","10.1107/S2056989021001900","","","0.71073","MoKα","","0.061","0.0456","","","0.1128","0.1219","","","","","","1.064","","","","has coordinates,has Fobs","262114","2021-02-20","06:17:25",""
"2243758","11.272","0.0003","16.1954","0.0003","14.2778","0.0003","90","","111.18","0.003","90","","2430.41","0.11","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Di-<i>n</i>-butyl[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)-<i>N</i>-phenylcarbamohydrazonothioato]tin(IV)","","- C23 H31 N3 O2 S Sn -","- C23 H31 N3 O2 S Sn -","- C92 H124 N12 O8 S4 Sn4 -","4","1","HB7969","Yusof, Enis Nadia Md; Kwong, Huey Chong; Karunakaran, Thiruventhan; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.","Di-<i>n</i>-butyl[<i>N</i>'-(3-methoxy-2-oxidobenzylidene)-<i>N</i>-phenylcarbamohydrazonothioato]tin(IV): crystal structure, Hirshfeld surface analysis and computational study","Acta Crystallographica Section E","2021","77","3","286","293","10.1107/S2056989021001870","","x-ray","0.71073","MoKα","","0.0508","0.0334","","","0.0694","0.0763","","","","","","1.035","","","","has coordinates,has Fobs","262186","2021-02-24","06:15:39",""
"2243759","8.6739","0.0005","10.549","0.0005","12.4021","0.0008","91.351","0.004","101.065","0.005","97.235","0.004","1103.51","0.11","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile","","- C22 H22 Cl N3 O4 S -","- C22 H22 Cl N3 O4 S -","- C44 H44 Cl2 N6 O8 S2 -","2","1","WM5596","Shyshkina, Mariia O.; Lega, Dmitry A.; Goryachiy, Volodymyr D.; Shemchuk, Ludmila M.; Levashov, Dmitriy V.; Shemchuk, Leonid A.","2-Amino-4-(4-chloro-1-ethyl-2,2-dioxo-1<i>H</i>-benzo[<i>c</i>][1,2]thiazin-3-yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromene-3-carbonitrile: single-crystal X-ray diffraction study and Hirshfeld surface analysis","Acta Crystallographica Section E","2021","77","3","294","297","10.1107/S2056989021002085","","","0.71073","MoKα","","0.1088","0.0733","","","0.1925","0.2318","","","","","","0.997","","","","has coordinates,has disorder,has Fobs","262295","2021-02-27","05:58:04",""
"2243760","15.0694","0.0003","16.9659","0.0003","22.192","0.0004","90","","90","","90","","5673.74","0.18","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","Poly[[bis[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium] 4.8-hydrate]","","- C14 H21.61 K4 N8 Ni2 O18.81 -","- C14 H21.61 K4 N8 Ni2 O18.805 -","- C112 H172.88 K32 N64 Ni16 O150.44 -","8","1","WM5595","Plutenko, Maksym O.; Haukka, Matti; Husak, Alina O.; Iskenderov, Turganbay S.; Mulloev, Nurullo U.","Crystal structure and Hirshfeld surface analysis of poly[[bis[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium] 4.8-hydrate]","Acta Crystallographica Section E","2021","77","3","298","304","10.1107/S205698902100205X","","","0.71073","MoKα","","0.0404","0.0334","","","0.0722","0.0762","","","","","","1.101","","","","has coordinates,has disorder,has Fobs","262296","2021-02-27","05:58:37",""
"2243761","14.654","0.003","8.9148","0.0017","13.045","0.002","90","","102.581","0.003","90","","1663.2","0.5","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Compound 4","2-Chloro-4-ethoxy-3,5-dimethoxy-<i>N</i>-(3-oxocyclohex-1-en-1-yl)benzamide","","- C17 H20 Cl N O5 -","- C17 H20 Cl N O5 -","- C68 H80 Cl4 N4 O20 -","4","1","HB7962","Anderson, Alan J.; Butcher, Ray J.; Ollie, Edward","Syntheses and structures of two benzoyl amides: 2-chloro-4-ethoxy-3,5-dimethoxy-<i>N</i>-(3-oxocyclohex-1-en-1-yl)benzamide and 2-chloro-<i>N</i>-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)-4-ethoxy-3,5-dimethoxybenzamide","Acta Crystallographica Section E","2021","77","3","314","318","10.1107/S2056989021001778","","","0.71073","MoKα","","0.0562","0.0401","","","0.1007","0.1109","","","","","","1.054","","","","has coordinates,has Fobs","262297","2021-02-27","05:59:23",""
"2243762","14.6986","0.0013","10.6309","0.001","25.131","0.002","90","","90.1851","0.0014","90","","3926.9","0.6","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Compound","2-Chloro-<i>N</i>-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)-4-ethoxy-3,5-dimethoxybenzamide","","- C19 H24 Cl N O5 -","- C19 H24 Cl N O5 -","- C152 H192 Cl8 N8 O40 -","8","2","HB7962","Anderson, Alan J.; Butcher, Ray J.; Ollie, Edward","Syntheses and structures of two benzoyl amides: 2-chloro-4-ethoxy-3,5-dimethoxy-<i>N</i>-(3-oxocyclohex-1-en-1-yl)benzamide and 2-chloro-<i>N</i>-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)-4-ethoxy-3,5-dimethoxybenzamide","Acta Crystallographica Section E","2021","77","3","314","318","10.1107/S2056989021001778","","","0.71073","MoKα","","0.0506","0.0394","","","0.1064","0.1152","","","","","","1.031","","","","has coordinates,has disorder,has Fobs","262297","2021-02-27","05:59:23",""
"2243763","7.8669","0.0017","9.71","0.002","10.424","0.002","97.016","0.003","110.701","0.003","109.049","0.003","678.2","0.2","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","Poly[diaquadi-μ-hydroxido-tetrakis(μ-pyridine-3-carboxylato <i>N</i>-oxide)tricopper(II)]","","- C24 H22 Cu3 N4 O16 -","- C24 H22 Cu3 N4 O16 -","- C24 H22 Cu3 N4 O16 -","1","0.5","JQ2004","Mirzaei, Masoud; Bazargan, Maryam; Ebtehaj, Pouria; Mague, Joel T.","A redetermination of the structure and Hirshfeld surface analysis of poly[diaquadi-μ-hydroxido-tetrakis(μ-nicotinato <i>N</i>-oxide)tricopper(II)]","Acta Crystallographica Section E","2021","77","3","309","313","10.1107/S2056989021002000","","","0.71073","MoKα","","0.0249","0.0234","","","0.0646","0.0654","","","","","","1.055","","","","has coordinates,has Fobs","262298","2021-02-27","05:59:57",""
"2243764","10.7812","0.0009","12.7877","0.0011","15.4575","0.0013","90","","109.635","0.002","90","","2007.2","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2-[(<i>E</i>)-2-(4-Bromophenyl)diazen-1-yl]-4,5-bis(4-methoxyphenyl)-1<i>H</i>-imidazole","","- C23 H19 Br N4 O2 -","- C23 H19 Br N4 O2 -","- C92 H76 Br4 N16 O8 -","4","1","YK2143","Temesgen, Ayalew; Tskhovrebov, Alexander G.; Vologzhanina, Anna V.; Le, Tuan A.; Khrustalev, Victor N.","Crystal structure of 2-[(<i>E</i>)-2-(4-bromophenyl)diazen-1-yl]-4,5-bis(4-methoxyphenyl)-1<i>H</i>-imidazole: the first example of a structurally characterized triarylazoimidazole","Acta Crystallographica Section E","2021","77","3","305","308","10.1107/S2056989021002024","","","0.71073","MoKα","","0.1165","0.0521","","","0.1034","0.1222","","","","","","1.004","","","","has coordinates,has Fobs","262299","2021-02-27","06:00:18",""
"2243765","13.72487","0.00009","13.05333","0.00009","8.5597","0.00006","90","","95.522","0.0006","90","","1526.4","0.018","99.99","0.1","99.99","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate","Allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate","","- C17 H19 N O4 -","- C17 H19 N O4 -","- C68 H76 N4 O16 -","4","1","WM5600","Nowatschin, Vanessa; Näther, Christian; Lüning, Ulrich","Synthesis and crystal structure of allyl 7-(diethylamino)-2-oxo-2<i>H</i>-chromene-3-carboxylate","Acta Crystallographica Section E","2021","77","4","331","334","10.1107/S2056989021002218","","x-ray","1.54184","CuKα","","0.0345","0.0332","","","0.0887","0.0898","","","","","","1.034","","","","has coordinates,has Fobs","262381","2021-03-03","07:11:32",""
"2243766","27.9446","0.0004","8.4311","0.0001","35.0101","0.0005","90","","90","","90","","8248.51","0.19","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","1-(4-Chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid","","- C23 H21 Cl N2 O3 -","- C23 H21 Cl N2 O3 -","- C368 H336 Cl16 N32 O48 -","16","2","YZ2005","Allah, Omyma A. Abd; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Tamam, Asmaa H. A.; Elgarhy, Sahar M. I.; Jasinski, Jerry P.","Crystal structures of 1-(4-chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid and 4-(4-methoxyphenyl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile","Acta Crystallographica Section E","2021","77","4","351","355","10.1107/S2056989021002140","","x-ray","1.54184","CuKα","","0.057","0.0497","","","0.1256","0.1316","","","","","","1.041","","","","has coordinates,has Fobs","262791","2021-03-06","06:19:02",""
"2243767","10.3486","0.0002","13.9969","0.0003","27.5353","0.0005","90","","93.797","0.002","90","","3979.69","0.14","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-(4-Methoxyphenyl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile","","- C24 H22 N2 O3 -","- C24 H22 N2 O3 -","- C192 H176 N16 O24 -","8","2","YZ2005","Allah, Omyma A. Abd; Kaur, Manpreet; Akkurt, Mehmet; Mohamed, Shaaban K.; Tamam, Asmaa H. A.; Elgarhy, Sahar M. I.; Jasinski, Jerry P.","Crystal structures of 1-(4-chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid and 4-(4-methoxyphenyl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile","Acta Crystallographica Section E","2021","77","4","351","355","10.1107/S2056989021002140","","","1.54184","CuKα","","0.0741","0.0487","","","0.1228","0.139","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","262791","2021-03-06","06:19:15",""
"2243768","8.6269","0.0007","9.8418","0.0009","14.9","0.001","90.588","0.007","106.162","0.008","101.441","0.007","1188.05","0.18","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","3'-Methyl-5'-(2-methylphenoxy)-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-carbothioamide","","- C25 H23 N5 O S2 -","- C25 H23 N5 O S2 -","- C50 H46 N10 O2 S4 -","2","1","DX2035","Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products","Acta Crystallographica Section E","2021","77","4","335","340","10.1107/S2056989021002310","","","0.71073","MoKα","","0.1333","0.0561","","","0.0953","0.1119","","","","","","1.034","","","","has coordinates,has disorder,has Fobs","262792","2021-03-06","06:20:26",""
"2243769","15.037","0.001","8.4266","0.0006","19.471","0.001","90","","96.246","0.006","90","","2452.5","0.3","296","2","296","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","5'-(2,4-Dichlorophenoxy)-3'-methyl-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-carbothioamide hemihydrate","","- C48 H40 Cl4 N10 O3 S4 -","- C48 H40 Cl4 N10 O3 S4 -","- C96 H80 Cl8 N20 O6 S8 -","2","0.5","DX2035","Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products","Acta Crystallographica Section E","2021","77","4","335","340","10.1107/S2056989021002310","","","0.71073","MoKα","","0.1008","0.0464","","","0.0832","0.0965","","","","","","0.979","","","","has coordinates,has disorder,has Fobs","262792","2021-03-06","06:20:26",""
"2243770","10.783","0.002","11.683","0.003","13.577","0.003","93.54","0.02","105.17","0.02","113.2","0.02","1490.9","0.7","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Ethyl (<i>Z</i>)-2-{2-[3'-methyl-1'-phenyl-5-(thiophen-2-yl)-5'-(2-methylphenoxy)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-yl]-4-oxo-4,5-dihydrothiazol-5-ylidene}acetate","","- C31 H27 N5 O4 S2 -","- C31 H27 N5 O4 S2 -","- C62 H54 N10 O8 S4 -","2","1","DX2035","Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products","Acta Crystallographica Section E","2021","77","4","335","340","10.1107/S2056989021002310","","","0.71073","MoKα","","0.2621","0.0794","","","0.1076","0.1427","","","","","","0.882","","","","has coordinates,has disorder,has Fobs","262792","2021-03-06","06:20:27",""
"2243771","12.32","0.0009","12.57","0.0009","12.7742","0.0009","117.202","0.008","102.879","0.007","105.727","0.007","1548.4","0.3","296","2","296","2","","","","","","","","7","P -1","-P 1","2","","4-(4-Bromophenyl)-2-[5'-(2,4-dichlorophenoxy)-3'-methyl-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-yl]-4-thiazole","","- C32 H22 Br Cl2 N5 O S2 -","- C32 H22 Br Cl2 N5 O S2 -","- C64 H44 Br2 Cl4 N10 O2 S4 -","2","1","DX2035","Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products","Acta Crystallographica Section E","2021","77","4","335","340","10.1107/S2056989021002310","","","0.71073","MoKα","","0.0886","0.0388","","","0.0835","0.0946","","","","","","0.929","","","","has coordinates,has disorder,has Fobs","262792","2021-03-06","06:20:27",""
"2243772","10.5733","0.001","22.848","0.002","8.7151","0.0009","90","","101.477","0.004","90","","2063.3","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4-(4-Chlorophenyl)-5-methyl-3-{4-[(2-methylphenyl)methoxy]phenyl}-1,2-oxazole","","- C24 H20 Cl N O2 -","- C24 H20 Cl N O2 -","- C96 H80 Cl4 N4 O8 -","4","1","YK2147","Aydin, Abdullah; Akkurt, Mehmet; Turanli, Sumeyye; Lengerli, Deniz; Banoglu, Erden; Ozcelik, Nefise Dilek","Crystal structure and Hirshfeld surface analysis of 4-(4-chlorophenyl)-5-methyl-3-{4-[(2-methylphenyl)methoxy]phenyl}-1,2-oxazole","Acta Crystallographica Section E","2021","77","4","346","350","10.1107/S2056989021002383","","","0.71073","MoKα","","0.1217","0.0993","","","0.174","0.1866","","","","","","1.246","","","","has coordinates,has Fobs","262793","2021-03-06","06:21:11",""
"2243773","10.2576","0.0011","9.5127","0.001","10.5318","0.0011","90","","104.691","0.002","90","","994.07","0.18","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","<i>tert</i>-Butyl 4-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]piperazine-1-carboxylate","","- C20 H27 F N2 O2 -","- C20 H27 F N2 O2 -","- C40 H54 F2 N4 O4 -","2","1","ZL5007","Gumireddy, Ashwini; DeBoyace, Kevin; Rupprecht, Alexander; Gupta, Mohit; Patel, Saloni; Flaherty, Patrick T.; Wildfong, Peter L. D.","Crystal structure of <i>tert</i>-butyl 4-[4-(4-fluorophenyl)-2-methylbut-3-yn-2-yl]piperazine-1-carboxylate","Acta Crystallographica Section E","2021","77","4","360","365","10.1107/S2056989021002346","","","0.71073","MoKα","","0.0577","0.0395","","","0.0975","0.1088","","","","","","1.04","","","","has coordinates,has Fobs","262794","2021-03-06","06:21:44",""
"2243774","4.8436","0.0005","13.9149","0.0013","18.5479","0.0017","90","","90","","90","","1250.1","0.2","100","2","100","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","4-Bromo-2-formyl-1-tosyl-1<i>H</i>-pyrrole","4-Bromo-1-[(4-methylbenzene)sulfonyl]pyrrole-2-carbaldehyde","","- C12 H10 Br N O3 S -","- C12 H10 Br N O3 S -","- C48 H40 Br4 N4 O12 S4 -","4","1","TX2036","Kingsbury, Christopher J.; Sample, Harry C.; Senge, Mathias O.","Crystal structures of 4-bromo-2-formyl-1-tosyl-1<i>H</i>-pyrrole, (<i>E</i>)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1<i>H</i>-pyrrole and 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one","Acta Crystallographica Section E","2021","77","4","341","345","10.1107/S2056989021002280","","","0.71073","MoKα","","0.0249","0.0206","","","0.0439","0.045","","","","","","1.036","","","","has coordinates,has Fobs","262795","2021-03-06","06:22:43",""
"2243775","6.8904","0.0004","8.3224","0.0004","12.8763","0.0007","83.423","0.003","80.393","0.003","85.693","0.003","722.06","0.07","100","2","100","2","","","","","","","","6","P -1","-P 1","2","(E)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1H-pyrrole","(E)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1H-pyrrole","","- C13 H11 Br N2 O4 S -","- C13 H11 Br N2 O4 S -","- C26 H22 Br2 N4 O8 S2 -","2","1","","Kingsbury, Christopher J.; Sample, Harry C.; Senge, Mathias O.","Crystal structures of 4-bromo-2-formyl-1-tosyl-1<i>H</i>-pyrrole, (<i>E</i>)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1<i>H</i>-pyrrole and 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one","Acta Crystallographica Section E","2021","77","4","341","345","10.1107/S2056989021002280","","","1.54178","CuKα","","0.052","0.0491","","","0.1388","0.1423","","","","","","1.047","","","","has coordinates,has Fobs","262795","2021-03-06","06:22:47",""
"2243776","7.7375","0.0002","15.9728","0.0003","16.7621","0.0003","90","","93.055","0.001","90","","2068.68","0.08","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one","6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one","","- C19 H23 Br N2 O5 S -","- C19 H23 Br N2 O5 S -","- C76 H92 Br4 N8 O20 S4 -","4","1","","Kingsbury, Christopher J.; Sample, Harry C.; Senge, Mathias O.","Crystal structures of 4-bromo-2-formyl-1-tosyl-1<i>H</i>-pyrrole, (<i>E</i>)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1<i>H</i>-pyrrole and 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one","Acta Crystallographica Section E","2021","77","4","341","345","10.1107/S2056989021002280","","","0.71073","MoKα","","0.0387","0.0274","","","0.0694","0.0761","","","","","","1.108","","","","has coordinates,has Fobs","262795","2021-03-06","06:22:57",""
"2243777","11.5014","0.0003","11.534","0.0003","11.7878","0.0003","73.567","0.001","74.613","0.001","64.218","0.001","1332.1","0.06","150","2","150","2","","","","","","","","4","P -1","-P 1","2","","(3<i>S</i>,3a<i>R</i>,6a<i>S</i>)-3-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2<i>H</i>-pyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione","","- C33 H26 N4 O4 -","- C33 H26 N4 O4 -","- C66 H52 N8 O8 -","2","1","EX2041","Mohamed, Shaaban K.; Said, Awad I.; Mague, Joel T.; El-Emary, Talaat I.; Akkurt, Mehmet; Elgarhy, Sahar M. I.","Crystal structure and Hirshfeld surface analysis of (3<i>S</i>,3a<i>R</i>,6a<i>S</i>)-3-(1,3-diphenyl-1<i>H</i>-pyrazol-4-yl)-5-(4-methoxyphenyl)-2-phenyl-3,3a,4,5,6,6a-hexahydro-2<i>H</i>-pyrrolo[3,4-<i>d</i>][1,2]oxazole-4,6-dione","Acta Crystallographica Section E","2021","77","4","356","359","10.1107/S2056989021002358","","","1.54178","CuKα","","0.0427","0.0371","","","0.0928","0.0979","","","","","","1.048","","","","has coordinates,has Fobs","262796","2021-03-06","06:23:37",""
"2243778","12.049","0.002","20.223","0.004","9.1743","0.0018","90","","100.91","0.03","90","","2195.1","0.7","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3-Cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide 0.04-hydrate","","- C100 H88.32 N8 O12.16 S4 -","- C100 H88 N8 O12.16 S4 -","- C100 H88 N8 O12.16 S4 -","1","0.25","JQ2005","Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynov, Elnur Z.; Khalilov, Ali N.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide 0.04-hydrate","Acta Crystallographica Section E","2021","77","4","366","371","10.1107/S2056989021002449","","","0.71073","MoKα","","0.072","0.0427","","","0.0877","0.0994","","","","","","1.024","","","","has coordinates,has Fobs","262963","2021-03-10","06:02:21",""
"2243779","7.7099","0.0007","11.2838","0.001","12.9539","0.0013","89.413","0.008","79.094","0.007","82.27","0.007","1096.41","0.18","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","8-{1-[3-(Cyclopent-1-en-1-yl)benzyl]piperidin-4-yl}-2-methoxyquinoline","","- C27 H30 N2 O -","- C27 H30 N2 O -","- C54 H60 N4 O2 -","2","1","","Ullah, Nisar; Stoeckli-Evans, Helen","The crystal structures, Hirshfeld surface analyses and energy frameworks of 8-{1-[3-(cyclopent-1-en-1-yl)benzyl]piperidin-4-yl}-2-methoxyquinoline and 8-{4-[3-(cyclopent-1-en-1-yl)benzyl]piperazin-1-yl}-2-methoxyquinoline","Acta Crystallographica Section E","2021","77","4","372","377","10.1107/S2056989021002474","","","0.71073","MoKα","","0.0629","0.0354","","","0.0792","0.0837","","","","","","0.829","","","","has coordinates,has Fobs","262964","2021-03-10","06:03:04",""
"2243780","7.9142","0.0008","10.9051","0.0013","12.8896","0.0014","87.271","0.009","79.29","0.008","82.206","0.009","1082.7","0.2","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","8-{4-[3-(Cyclopent-1-en-1-yl)benzyl]piperazin-1-yl}-2-methoxyquinoline","","- C26 H29 N3 O -","- C26 H29 N3 O -","- C52 H58 N6 O2 -","2","1","","Ullah, Nisar; Stoeckli-Evans, Helen","The crystal structures, Hirshfeld surface analyses and energy frameworks of 8-{1-[3-(cyclopent-1-en-1-yl)benzyl]piperidin-4-yl}-2-methoxyquinoline and 8-{4-[3-(cyclopent-1-en-1-yl)benzyl]piperazin-1-yl}-2-methoxyquinoline","Acta Crystallographica Section E","2021","77","4","372","377","10.1107/S2056989021002474","","","0.71073","MoKα","","0.1237","0.056","","","0.1042","0.1213","","","","","","0.904","","","","has coordinates,has Fobs","262964","2021-03-10","06:03:04",""
"2243781","10.466","0.0004","12.1614","0.0005","14.7636","0.0006","90","","110.362","0.001","90","","1761.71","0.12","301","2","301","2","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","(<i>Z</i>)-3-Methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4<i>H</i>)-one","","- C9 H7 N O2 S -","- C9 H7 N O2 S -","- C72 H56 N8 O16 S8 -","8","2","ZN2002","Laroum, Rima; Benouatas, Assia; Hamdouni, Noudjoud; Zemamouche, Wissame; Boudjada, Ali; Debache, Abdelmadjid","Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-3-methyl-4-(thiophen-2-ylmethylidene)isoxazol-5(4<i>H</i>)-one","Acta Crystallographica Section E","2021","77","4","378","382","10.1107/S2056989021002632","","","0.71073","MoKα","","0.1326","0.0785","","","0.2063","0.2391","","","","","","1.072","","","","has coordinates,has Fobs","263026","2021-03-13","06:05:50",""
"2243782","8.753","0.0015","12.217","0.002","13.657","0.002","94.159","0.003","96.016","0.003","103.256","0.003","1406.6","0.4","112","2","112","2","","","","","","","","5","P -1","-P 1","2","","(Borohydrido-κ^3^<i>H</i>)tris[η^5^-(trimethylsilyl)cyclopentadienyl]uranium(IV)","","- C24 H43 B Si3 U -","- C24 H43 B Si3 U -","- C48 H86 B2 Si6 U2 -","2","1","ZL5005","Windorff, Cory J.; Cross, Justin N.; Scott, Brian L.; Kozimor, Stosh A.; Evans, William J.","Crystallographic characterization of (C~5~H~4~SiMe~3~)~3~U(BH~4~)","Acta Crystallographica Section E","2021","77","4","383","389","10.1107/S2056989021002425","","","0.71073","MoKα","","0.0466","0.037","","","0.0975","0.1017","","","","","","1.068","","","","has coordinates,has Fobs","263027","2021-03-13","06:06:31",""
"2243783","9.6545","0.0006","11.2437","0.0006","22.9108","0.0014","90","","90","","90","","2487","0.3","294","2","294","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","6-Methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole","","- C13 H13 N3 O -","- C13 H13 N3 O -","- C104 H104 N24 O8 -","8","1","TX2037","Idrissi, Ahlam; Chkirate, Karim; Abad, Nadeem; Djerrari, Bahia; Achour, Redouane; Essassi, El Mokhtar; Van Meervelt, Luc","Crystal structure, Hirshfeld surface analysis and density functional theory study of 6-methyl-2-[(5-methylisoxazol-3-yl)methyl]-1<i>H</i>-benzimidazole","Acta Crystallographica Section E","2021","77","4","396","401","10.1107/S2056989021002723","","x-ray","0.71073","MoKα","","0.0899","0.0635","","","0.1798","0.2028","","","","","","1.052","","","","has coordinates,has Fobs","263203","2021-03-20","06:13:02",""
"2243784","5.7347","0.0004","10.9336","0.0008","18.4692","0.0012","104.844","0.005","97.478","0.005","95.404","0.006","1100","0.14","173","2","173","2","","","","","","","","7","P -1","-P 1","2","P.R.52 monosodium DMSO-monosolvate monohydrate","Monosodium 2-[2-(3-carboxy-2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-chloro-4-methylbenzenesulfonate dimethyl sulfoxide monosolvate monohydrate","","- C20 H20 Cl N2 Na O8 S2 -","- C20 H20 Cl N2 Na O8 S2 -","- C40 H40 Cl2 N4 Na2 O16 S4 -","2","1","YK2145","Tapmeyer, Lukas; Eisenbeil, Daniel; Bolte, Michael; Schmidt, Martin U.","First crystal structure of a Pigment Red 52 compound: DMSO solvate hydrate of the monosodium salt","Acta Crystallographica Section E","2021","77","4","402","405","10.1107/S2056989021002577","","","0.71073","MoKα","","0.0737","0.0499","","","0.0911","0.0976","","","","","","1.078","","","","has coordinates,has Fobs","263204","2021-03-20","06:13:29",""
"2243785","12.7286","0.0003","7.4918","0.0002","22.8967","0.0006","90","","98.395","0.001","90","","2160.04","0.1","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis(2-nitrobenzoato-κ<i>O</i>)(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II)","","- C20 H24 Cu N4 O8 -","- C20 H24 Cu N4 O8 -","- C80 H96 Cu4 N16 O32 -","4","0.5","ZN2005","Kansiz, Sevgi; Qadir, Adnan M.; Dege, Necmi; Yongxin, Li; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of a copper(II) complex containing 2-nitrobenzoate and tetramethylethylenediamine ligands","Acta Crystallographica Section E","2021","77","4","412","415","10.1107/S2056989021002802","","","0.71073","MoKα","","0.0665","0.042","","","0.081","0.0917","","","","","","1.034","","","","has coordinates,has Fobs","263205","2021-03-20","06:13:54",""
"2243786","7.8791","0.0007","9.2908","0.0007","13.5352","0.0011","108.081","0.003","104.365","0.003","95.903","0.003","894.87","0.13","297","2","297.15","","","","","","","","","4","P -1","-P 1","2","Bis(<i>N</i>,<i>N</i>-diallyl-5-methoxytryptammonium) fumarate","Bis{<i>N</i>-[2-(5-methoxy-1<i>H</i>-indol-3-yl)ethyl]- <i>N</i>-(prop-2-en-1-yl)prop-2-en-1-aminium} (<i>E</i>)-but-2-enedioate","","- C19 H24 N2 O3 -","- C19 H24 N2 O3 -","- C38 H48 N4 O6 -","2","1","EY2005","Pham, Duyen N. K.; Sammeta, Vamshikrishna Reddy; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","`Foxtrot' fumarate: a water-soluble salt of <i>N</i>,<i>N</i>-diallyl-5-methoxytryptamine (5-MeO-DALT)","Acta Crystallographica Section E","2021","77","4","416","419","10.1107/S2056989021002838","","","0.71073","MoKα","","0.0529","0.0426","","","0.1054","0.1138","","","","","","1.046","","","","has coordinates,has Fobs","263206","2021-03-20","06:14:25",""
"2243787","14.5474","0.0007","17.8777","0.0008","9.0803","0.0004","90","","108.773","0.002","90","","2235.92","0.18","150","2","150","2","","","","","","","","5","C 1 c 1","C -2yc","9","","(<i>E</i>)-1-(3-Benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium bromide","","- C26 H24 Br N3 S -","- C26 H24 Br N3 S -","- C104 H96 Br4 N12 S4 -","4","1","HB7963","Mohamed, Shaaban K.; Elgarhy, Sahar M. I.; Hassan, Alaa A.; Demirtaş, Güneş; Mague, Joel. T.; Ramli, Youssef","Crystal structure of (<i>E</i>)-1-(3-benzyl-5-phenyl-1,3-thiazol-2-ylidene)-2-[(<i>E</i>)-1,2,3,4-tetrahydronaphthalen-1-ylidene]hydrazin-1-ium bromide","Acta Crystallographica Section E","2021","77","4","420","423","10.1107/S2056989021002863","","","0.71073","MoKα","","0.0246","0.0227","","","0.0514","0.052","","","","","","1.026","","","","has coordinates,has Fobs","263290","2021-03-24","06:23:50",""
"2243788","7.6431","0.0003","11.9347","0.0006","14.0058","0.0007","90","","95.519","0.004","90","","1271.66","0.1","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","<i>trans</i>-2,5-Dimethylpiperazine-1,4-diium tetrachloridocobaltate(II)","","- C6 H16 Cl4 Co N2 -","- C6 H16 Cl4 Co N2 -","- C24 H64 Cl16 Co4 N8 -","4","0.5","HB7971","Landolsi, Meriem; Abid, Sonia","Crystal structure and Hirshfeld surface analysis of <i>trans</i>-2,5-dimethylpiperazine-1,4-diium tetrachloridocobaltate(II)","Acta Crystallographica Section E","2021","77","4","424","427","10.1107/S2056989021002954","","","0.71073","MoKα","","0.0334","0.0283","","","0.0699","0.0741","","","","","","1.081","","","","has coordinates","263390","2021-03-27","06:12:04",""
"2243789","15.7469","0.0005","13.2627","0.0004","17.8602","0.0006","90","","106.376","0.0013","90","","3578.7","0.2","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","Bedaquilinium maleate 0.476-hydrate","[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate 0.476-hydrate","","- C36 H35.96 Br N2 O6.48 -","- C36 H35.952 Br N2 O6.476 -","- C144 H143.808 Br4 N8 O25.904 -","4","1","TX2038","Zeller, Matthias; Bogdanowich-Knipp, Susan; Smith, Pamela; Purcell, Dale K.; Okezue, Mercy; Smith, Daniel T.; Byrn, Stephen R.; Clase, Kari L.","Maleate salts of bedaquiline","Acta Crystallographica Section E","2021","77","4","433","445","10.1107/S2056989021002991","","","1.54178","CuKα","","0.0445","0.0413","","","0.1041","0.1065","","","","","","1.084","","","","has coordinates,has Fobs","263391","2021-03-27","06:13:53",""
"2243790","16.4119","0.0006","13.5643","0.0006","17.8475","0.0008","90","","107.318","0.003","90","","3793","0.3","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","Bedaquilinium maleate tetetrahydrofuran sesquihydrate","[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate tetrahydrofuran sesquihydrate","","- C84 H94 Br2 N4 O15 -","- C84 H94 Br2 N4 O15 -","- C168 H188 Br4 N8 O30 -","2","0.5","TX2038","Zeller, Matthias; Bogdanowich-Knipp, Susan; Smith, Pamela; Purcell, Dale K.; Okezue, Mercy; Smith, Daniel T.; Byrn, Stephen R.; Clase, Kari L.","Maleate salts of bedaquiline","Acta Crystallographica Section E","2021","77","4","433","445","10.1107/S2056989021002991","","","1.54178","CuKα","","0.0592","0.0538","","","0.1223","0.127","","","","","","1.047","","","","has coordinates,has disorder,has Fobs","263391","2021-03-27","06:13:56",""
"2243791","16.1525","0.001","13.5353","0.0009","17.8572","0.0011","90","","107.359","0.002","90","","3726.3","0.4","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","Bedaquilinium maleate ethyl acetate 0.821-solvate","[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate ethyl acetate 0.821-solvate","","- C39.28 H41.57 Br N2 O7.64 -","- C39.282 H41.564 Br N2 O7.641 -","- C157.128 H166.256 Br4 N8 O30.564 -","4","2","TX2038","Zeller, Matthias; Bogdanowich-Knipp, Susan; Smith, Pamela; Purcell, Dale K.; Okezue, Mercy; Smith, Daniel T.; Byrn, Stephen R.; Clase, Kari L.","Maleate salts of bedaquiline","Acta Crystallographica Section E","2021","77","4","433","445","10.1107/S2056989021002991","","","0.71073","MoKα","","0.1257","0.0618","","","0.1642","0.1999","","","","","","1.025","","","","has coordinates,has disorder,has Fobs","263391","2021-03-27","06:13:56",""
"2243792","16.0678","0.0009","13.644","0.0008","17.872","0.0008","90","","107.635","0.0018","90","","3733.9","0.3","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","Bedaquilinium maleate‒hexane‒acetone (1/0.248/1)","[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate‒hexane‒acetone (1/0.248/1)","","- C81 H89 Br2 N4 O14 -","- C81 H88.99 Br2 N4 O14.01 -","- C162 H177.98 Br4 N8 O28.02 -","2","0.5","TX2038","Zeller, Matthias; Bogdanowich-Knipp, Susan; Smith, Pamela; Purcell, Dale K.; Okezue, Mercy; Smith, Daniel T.; Byrn, Stephen R.; Clase, Kari L.","Maleate salts of bedaquiline","Acta Crystallographica Section E","2021","77","4","433","445","10.1107/S2056989021002991","","","0.71073","MoKα","","0.0815","0.0466","","","0.1096","0.1261","","","","","","1.029","","","","has coordinates,has disorder,has Fobs","263391","2021-03-27","06:13:56",""
"2243793","15.7494","0.0012","13.3568","0.0011","17.8634","0.0014","90","","106.5","0.003","90","","3603","0.5","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","Bedaquilinium maleate","[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate","","- C36 H35 Br N2 O6 -","- C36 H35 Br N2 O6 -","- C144 H140 Br4 N8 O24 -","4","1","TX2038","Zeller, Matthias; Bogdanowich-Knipp, Susan; Smith, Pamela; Purcell, Dale K.; Okezue, Mercy; Smith, Daniel T.; Byrn, Stephen R.; Clase, Kari L.","Maleate salts of bedaquiline","Acta Crystallographica Section E","2021","77","4","433","445","10.1107/S2056989021002991","","","0.71073","MoKα","","0.0691","0.0477","","","0.1305","0.1424","","","","","","1.055","","","","has coordinates,has Fobs","263391","2021-03-27","06:13:56",""
"2243794","15.7494","0.0012","13.3568","0.0011","17.8634","0.0014","90","","106.5","0.003","90","","3603","0.5","150","2","150","2","","","","","","","","5","C 1 2 1","C 2y","5","Bedaquilinium maleate","[4-(6-bromo-2-methoxyquinolin-3-yl)-3-hydroxy-3-(naphthalen-1-yl)-4-phenylbutyl]dimethylazanium 3-carboxyprop-2-enoate","","- C36 H35 Br N2 O6 -","- C36 H35 Br N2 O6 -","- C144 H140 Br4 N8 O24 -","4","1","TX2038","Zeller, Matthias; Bogdanowich-Knipp, Susan; Smith, Pamela; Purcell, Dale K.; Okezue, Mercy; Smith, Daniel T.; Byrn, Stephen R.; Clase, Kari L.","Maleate salts of bedaquiline","Acta Crystallographica Section E","2021","77","4","433","445","10.1107/S2056989021002991","","","0.71073","MoKα","","0.0615","0.0415","","","0.1103","0.1193","","","","","","1.063","","","","has coordinates,has Fobs","263391","2021-03-27","06:13:56",""
"2243795","8.2442","0.0004","11.9186","0.0004","8.9204","0.0004","90","","100.807","0.004","90","","860.97","0.06","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Poly[bis[μ~2~-3-(aminomethyl)pyridine]bis(thiocyanato)cobalt(II)]","","- C14 H16 Co N6 S2 -","- C14 H16 Co N6 S2 -","- C28 H32 Co2 N12 S4 -","2","0.5","ZL5009","Krebs, Christoph; Jess, Inke; Näther, Christian","Synthesis, crystal structure and thermal properties of poly[bis[μ~2~-3-(aminomethyl)pyridine]bis(thiocyanato)cobalt(II)]","Acta Crystallographica Section E","2021","77","4","428","432","10.1107/S2056989021003005","","","0.71073","MoKα","","0.0342","0.0291","","","0.0694","0.0713","","","","","","1.152","","","","has coordinates,has Fobs","263392","2021-03-27","06:44:32",""
"2243796","8.8662","0.0003","13.3199","0.0004","13.919","0.0004","90","","90.042","0.001","90","","1643.79","0.09","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Chloridotetrakis(imidazole)copper(II) chloride","","- C12 H16 Cl2 Cu N8 -","- C12 H16 Cl2 Cu N8 -","- C48 H64 Cl8 Cu4 N32 -","4","1","ME6126","Li, Ting Bin; Hu, Ya Li; Li, Ji Kun; He, Guo Fang","Chloridotetrakis(imidazole)copper(II) chloride. Corrigendum","Acta Crystallographica Section E","2021","77","4","450","451","10.1107/S2056989021002267","","","0.71073","MoKα","","0.0339","0.0259","","","0.0547","0.0567","","","","","","0.942","","","","has coordinates,has Fobs","263511","2021-04-01","05:14:30",""
"2243797","8.2521","0.0006","10.2774","0.0008","16.2102","0.0012","90","","92.07","0.002","90","","1373.89","0.18","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","6-Amino-8-phenyl-1,3,4,8-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-\ 7,9-dicarbonitrile","","- C16 H15 N5 -","- C16 H15 N5 -","- C64 H60 N20 -","4","1","HB7972","Naghiyev, Farid N.; Tereshina, Tatiana A.; Khrustalev, Victor N.; Akkurt, Mehmet; Khalilov, Ali N.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile","Acta Crystallographica Section E","2021","77","5","512","515","10.1107/S2056989021003625","","","0.71073","MoKα","","0.1614","0.066","","","0.1333","0.172","","","","","","1.011","","","","has coordinates,has Fobs","264030","2021-04-10","05:01:48",""
"2243798","8.6598","0.0002","16.0275","0.0005","11.659","0.0003","90","","90.7364","0.0009","90","","1618.08","0.08","100","2","100","2","","","","","","","","4","C 1 c 1","C -2yc","9","","6-Amino-8-(2,6-dichlorophenyl)-1,3,4,8-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile","","- C16 H13 Cl2 N5 -","- C16 H13 Cl2 N5 -","- C64 H52 Cl8 N20 -","4","1","WM5605","Naghiyev, Farid N.; Tereshina, Tatiana A.; Khrustalev, Victor N.; Akkurt, Mehmet; Rzayev, Rovnag M.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-dichlorophenyl)-1,3,4,8-tetrahydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbonitrile","Acta Crystallographica Section E","2021","77","5","516","521","10.1107/S2056989021003583","","","0.71073","MoKα","","0.072","0.0443","","","0.0785","0.0895","","","","","","1.025","","","","has coordinates,has Fobs","264031","2021-04-10","05:02:13",""
"2243799","6.6543","0.0002","18.9031","0.0005","25.1995","0.0007","90","","97.132","0.002","90","","3145.24","0.15","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(3a<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>,7a<i>R</i>)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one","","- C15 H12 Br2 F3 N O2 -","- C15 H12 Br2 F3 N O2 -","- C120 H96 Br16 F24 N8 O16 -","8","2","ZN2006","Mertsalov, Dmitriy F.; Alekseeva, Kseniia A.; Daria, Magrycheva S.; Cheshigin, Maxim E.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Grigoriev, Mikhail S.; Mlowe, Sixberth","(3a<i>S</i>,4<i>R</i>,5<i>R</i>,6<i>S</i>,7a<i>R</i>)-4,5-Dibromo-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one: crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section E","2021","77","5","466","472","10.1107/S2056989021003200","","","0.71073","MoKα","","0.0894","0.0376","","","0.0636","0.0767","","","","","","0.999","","","","has coordinates,has Fobs","264034","2021-04-10","05:03:46",""
"2243800","5.5843","0.0008","9.0061","0.0014","12.739","0.002","101.537","0.018","94.313","0.018","103.701","0.017","604.8","0.17","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","3,3',3'',3'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene))tetrakis(sulfanediyl]}tetrapropionic acid","","- C20 H28 N2 O8 S4 -","- C20 H28 N2 O8 S4 -","- C20 H28 N2 O8 S4 -","1","0.5","","Pacifico, Jessica; Stoeckli-Evans, Helen","A new tetrakis-substituted pyrazine carboxylic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetrapropionic acid: crystal structures of two triclinic polymorphs and of two potassium‒organic frameworks","Acta Crystallographica Section E","2021","77","5","480","490","10.1107/S2056989021003479","","","0.71073","MoKα","","0.0691","0.0412","","","0.0895","0.0966","","","","","","0.884","","","","has coordinates,has Fobs","264035","2021-04-10","05:04:27",""
"2243801","4.9424","0.0017","8.993","0.003","14.19","0.006","96.96","0.03","97.14","0.03","100.72","0.03","608.1","0.4","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","3,3',3'',3'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene))tetrakis(sulfanediyl]}tetrapropionic acid","","- C20 H28 N2 O8 S4 -","- C20 H28 N2 O8 S4 -","- C20 H28 N2 O8 S4 -","1","0.5","","Pacifico, Jessica; Stoeckli-Evans, Helen","A new tetrakis-substituted pyrazine carboxylic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetrapropionic acid: crystal structures of two triclinic polymorphs and of two potassium‒organic frameworks","Acta Crystallographica Section E","2021","77","5","480","490","10.1107/S2056989021003479","","","0.71073","MoKα","","0.0998","0.0711","","","0.1882","0.2078","","","","","","1.053","","","","has coordinates,has disorder,has Fobs","264035","2021-04-10","05:04:28",""
"2243802","30.08","0.004","8.4716","0.001","9.5908","0.0012","90","","94.717","0.011","90","","2435.7","0.5","153","2","153","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[(μ-3-{[(3,5,6-tris{[(2-carboxyethyl)sulfanyl]methyl}pyrazin-2-yl)methyl]sulfanyl}propanoato)potassium]","","- C20 H27 K N2 O8 S4 -","- C20 H27 K N2 O8 S4 -","- C80 H108 K4 N8 O32 S16 -","4","0.5","","Pacifico, Jessica; Stoeckli-Evans, Helen","A new tetrakis-substituted pyrazine carboxylic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetrapropionic acid: crystal structures of two triclinic polymorphs and of two potassium‒organic frameworks","Acta Crystallographica Section E","2021","77","5","480","490","10.1107/S2056989021003479","","","0.71073","MoKα","","0.0543","0.039","","","0.0977","0.1062","","","","","","1.018","","","","has coordinates,has Fobs","264035","2021-04-10","05:04:28",""
"2243803","27.908","0.002","8.2916","0.0006","11.3035","0.0009","90","","94.753","0.006","90","","2606.7","0.3","153","2","153","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Poly[(μ-3,3'-{[(3,6-bis{[(2-carboxyethyl)sulfanyl]methyl}pyrazine-2,5-diyl)bis(methylene)]bis(sulfanediyl)}dipropionato)dipotassium]","","- C20 H26 K2 N2 O8 S4 -","- C20 H26 K2 N2 O8 S4 -","- C80 H104 K8 N8 O32 S16 -","4","0.5","","Pacifico, Jessica; Stoeckli-Evans, Helen","A new tetrakis-substituted pyrazine carboxylic acid, 3,3',3'',3'''-{[pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetrapropionic acid: crystal structures of two triclinic polymorphs and of two potassium‒organic frameworks","Acta Crystallographica Section E","2021","77","5","480","490","10.1107/S2056989021003479","","","0.71073","MoKα","","0.043","0.0366","","","0.0993","0.1034","","","","","","1.054","","","","has coordinates,has Fobs","264035","2021-04-10","05:04:28",""
"2243804","24.221","0.001","4.9481","0.0003","10.9981","0.0006","90","","95.371","0.005","90","","1312.31","0.12","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-(Benzo[<i>d</i>]thiazol-6-yl)-3-bromobenzamide","","- C14 H9 Br N2 O S -","- C14 H9 Br N2 O S -","- C56 H36 Br4 N8 O4 S4 -","4","1","HB7974","Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents","Acta Crystallographica Section E","2021","77","5","504","511","10.1107/S2056989021003637","","","0.71073","MoKα","","0.0568","0.0427","","","0.1173","0.1231","","","","","","1.033","","","","has coordinates,has Fobs","264036","2021-04-10","05:05:22",""
"2243805","20.085","0.002","20.165","0.002","7.322","0.0006","90","","90","","90","","2965.5","0.5","296","2","296","2","","","","","","","","5","P n a 21","P 2c -2n","33","","<i>N</i>-(6-Methoxybenzo[<i>d</i>]thiazol-2-yl)-2-nitrobenzamide","","- C15 H11 N3 O4 S -","- C15 H11 N3 O4 S -","- C120 H88 N24 O32 S8 -","8","2","HB7974","Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents","Acta Crystallographica Section E","2021","77","5","504","511","10.1107/S2056989021003637","","","0.71073","MoKα","","0.1054","0.0491","","","0.0632","0.0748","","","","","","1.047","","","","has coordinates,has Fobs","264036","2021-04-10","05:05:22",""
"2243806","18.72","0.001","11.5255","0.0008","14.7905","0.0009","90","","115.52","0.01","90","","2879.8","0.4","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","5-Cyclopropyl-<i>N</i>-(6-methoxybenzo[<i>d</i>]thiazol-2-yl)isoxazole-3-carboxamide","","- C15 H13 N3 O3 S -","- C15 H13 N3 O3 S -","- C120 H104 N24 O24 S8 -","8","1","HB7974","Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents","Acta Crystallographica Section E","2021","77","5","504","511","10.1107/S2056989021003637","","","0.71073","MoKα","","0.1222","0.0564","","","0.0999","0.1191","","","","","","1.022","","","","has coordinates,has disorder,has Fobs","264036","2021-04-10","05:05:22",""
"2243807","6.2223","0.0003","13.0931","0.0006","19.7791","0.001","90","","91.825","0.002","90","","1610.57","0.13","297","2","297.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","5-Methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine","<i>N</i>-[2-(5-Methoxy-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>-propylpropan-1-amine","","- C17 H26 N2 O -","- C17 H26 N2 O -","- C68 H104 N8 O4 -","4","1","ZQ2261","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","5-Methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine (5-MeO-DPT): freebase and fumarate","Acta Crystallographica Section E","2021","77","5","522","526","10.1107/S2056989021003753","","","0.71073","MoKα","","0.0566","0.0424","","","0.1034","0.1169","","","","","","1.06","","","","has coordinates,has Fobs","264116","2021-04-14","05:00:47",""
"2243808","9.2956","0.0006","9.4443","0.0006","12.7427","0.0008","78.552","0.002","75.929","0.002","60.806","0.002","943.06","0.11","297","2","297.15","","","","","","","","","4","P -1","-P 1","2","Bis(5-methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptammonium) fumarate","Bis{<i>N</i>-[2-(5-methoxy-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>-propylpropan-1-aminium}; but-2-enedioate","","- C19 H28 N2 O3 -","- C19 H28 N2 O3 -","- C38 H56 N4 O6 -","2","1","","Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.","5-Methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine (5-MeO-DPT): freebase and fumarate","Acta Crystallographica Section E","2021","77","5","522","526","10.1107/S2056989021003753","","","0.71073","MoKα","","0.0619","0.0519","","","0.1321","0.1422","","","","","","1.05","","","","has coordinates,has Fobs","264116","2021-04-14","05:00:48",""
"2243809","18.2076","0.0008","14.2859","0.0006","10.2713","0.0005","90","","98.245","0.001","90","","2644.1","0.2","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-{[7-Acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-(4-chlorophenyl)acetamide","","- C28 H25 Cl2 N3 O3 S -","- C28 H25 Cl2 N3 O3 S -","- C112 H100 Cl8 N12 O12 S4 -","4","1","VM2246","Akkurt, Mehmet; Marae, Islam S.; Mague, Joel T.; Mohamed, Shaaban K.; Bakhite, Etify A.; Al-Waleedy, Safiyyah A. H.","Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-(4-chlorophenyl)acetamide","Acta Crystallographica Section E","2021","77","5","527","531","10.1107/S2056989021003674","","","0.71073","MoKα","","0.0515","0.0405","","","0.1097","0.115","","","","","","1.07","","","","has coordinates,has Fobs","264117","2021-04-14","05:01:18",""
"2243810","12.0238","0.0012","6.4316","0.0007","19.463","0.002","90","","96.618","0.004","90","","1495.1","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4,5-Dibromo-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,6-epoxy-1<i>H</i>-cyclopenta[<i>c</i>]pyridin-1-one","","- C15 H15 Br2 N O3 -","- C15 H15 Br2 N O3 -","- C60 H60 Br8 N4 O12 -","4","1","YK2149","Mertsalov, Dmitriy F.; Surina, Nataliya S.; Sorokina, Elena A.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Grigoriev, Mikhail S.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-2-(4-methoxyphenyl)-2,3,4,4a,5,6,7,7a-octahydro-1<i>H</i>-4,6-epoxy-1<i>H</i>-cyclopenta[<i>c</i>]pyridin-1-one","Acta Crystallographica Section E","2021","77","5","532","536","10.1107/S2056989021003273","","","0.71073","MoKα","","0.061","0.0371","","","0.082","0.0909","","","","","","1.009","","","","has coordinates,has Fobs","264274","2021-04-17","05:06:33",""
"2243811","24.0018","0.0003","12.4867","0.0001","28.4299","0.0003","90","","103.767","0.0008","90","","8275.76","0.15","173","2","173","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","Tris(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl-κ<i>P</i>)-μ-oxoethenylidene-<i>triangulo</i>-trigold(I) bis(trifluoromethanesulfonyl)imide","","- C82 H105 Au3 F6 N O11 P3 S2 -","- C82 H105 Au3 F6 N O11 P3 S2 -","- C328 H420 Au12 F24 N4 O44 P12 S8 -","4","1","YZ2006","Hartgerink, Colin T.; Staples, Richard J.; Anderson, Carolyn E.","Crystal structure of tris(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl-κ<i>P</i>)-μ-oxoethenylidene-<i>triangulo</i>-trigold(I) bis(trifluoromethanesulfonyl)imide","Acta Crystallographica Section E","2021","77","5","537","541","10.1107/S2056989021003844","","","1.54178","CuKα","","0.0817","0.0483","","","0.1051","0.1202","","","","","","1.007","","","","has coordinates,has Fobs","264275","2021-04-17","05:07:03",""
"2243812","10.689","0.002","8.445","0.0017","14.02","0.003","90","","92.9","0.03","90","","1263.9","0.4","220","2","220","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,14-Dimethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate)","","- C20 H42 Cl2 N4 O8 -","- C20 H42 Cl2 N4 O8 -","- C40 H84 Cl4 N8 O16 -","2","0.5","VM2247","Moon, Dohyun; Jeon, Sunghwan; Choi, Jong-Ha","Crystal structure of 3,14-dimethyl-2,13-diaza-6,17-diazoniatricyclo[16.4.0.0^7,12^]docosane bis(perchlorate) from synchrotron X-ray data","Acta Crystallographica Section E","2021","77","5","551","554","10.1107/S2056989021004278","","","0.63","synchrotron","","0.0589","0.0553","","","0.1682","0.1719","","","","","","1.111","","","","has coordinates,has Fobs","264499","2021-04-24","05:00:35",""
"2243813","12.15369","0.00018","14.9466","0.0002","7.68691","0.00016","90","","91.7607","0.0016","90","","1395.72","0.04","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-2-Amino-4-methylsulfanyl-6-oxo-1-(1-phenylethylideneamino)-1,6-dihydropyrimidine-5-carbonitrile","","- C14 H13 N5 O S -","- C14 H13 N5 O S -","- C56 H52 N20 O4 S4 -","4","1","JY2007","Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.","Crystal structures of (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-(1-phenylethylideneamino)-1,6-dihydropyrimidine-5-carbonitrile and (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethylideneamino]-1,6-dihydropyrimidine-5-carbonitrile","Acta Crystallographica Section E","2021","77","5","547","550","10.1107/S2056989021004126","","","1.54184","CuKα","","0.0409","0.0395","","","0.1048","0.1059","","","","","","1.063","","","","has coordinates,has Fobs","264500","2021-04-24","05:01:15",""
"2243814","13.4774","0.0005","7.6797","0.0003","14.2755","0.0006","90","","112.401","0.005","90","","1366.05","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-2-Amino-4-methylsulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethylideneamino]-1,6-dihydropyrimidine-5-carbonitrile","","- C13 H12 N6 O S -","- C13 H12 N6 O S -","- C52 H48 N24 O4 S4 -","4","1","JY2007","Mohamed-Ezzat, Reham A.; Elgemeie, Galal H.; Jones, Peter G.","Crystal structures of (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-(1-phenylethylideneamino)-1,6-dihydropyrimidine-5-carbonitrile and (<i>E</i>)-2-amino-4-methylsulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethylideneamino]-1,6-dihydropyrimidine-5-carbonitrile","Acta Crystallographica Section E","2021","77","5","547","550","10.1107/S2056989021004126","","","1.54184","CuKα","","0.0371","0.0361","","","0.0961","0.097","","","","","","1.066","","","","has coordinates,has Fobs","264500","2021-04-24","05:01:15",""
"2243815","14.5937","0.0006","11.4425","0.0005","13.5794","0.0005","90","","90","","90","","2267.6","0.16","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","{6,6'-Dimethoxy-2,2'-[(4-azaheptane-1,7-diyl)bis(nitrilomethanylidyne)]diphenolato}zinc(II) methanol monosolvate","","- C23 H31 N3 O5 Zn -","- C23 H31 N3 O5 Zn -","- C92 H124 N12 O20 Zn4 -","4","1","","Noor, Shabana; Suda, Shintaro; Haraguchi, Tomoyuki; Khatoon, Fehmeeda; Akitsu, Takashiro","Chiral crystallization of a zinc(II) complex","Acta Crystallographica Section E","2021","77","5","542","546","10.1107/S2056989021003650","","","0.71073","MoKα","","0.0539","0.035","","","0.0791","0.0865","","","","","","1.043","","","","has coordinates,has Fobs","264501","2021-04-24","05:01:47",""
"2243816","20.3883","0.0006","7.5925","0.0002","17.9858","0.0005","90","","95.791","0.001","90","","2769.96","0.13","293","2","293","2","","","","","","","see text","4","C 1 2/c 1","-C 2yc","15","","(<i>Z</i>)-4-(2-Methoxybenzylidene)-3-phenylisoxazol-5(4<i>H</i>)-one","","- C17 H13 N O3 -","- C17 H13 N O3 -","- C136 H104 N8 O24 -","8","1","EX2043","Benouatas, Assia; Laroum, Rima; Hamdouni, Noudjoud; Zemamouche, Wissame; Debache, Abdelmadjid; Boudjada, Ali","Structural study and Hirshfeld surface analysis of (<i>Z</i>)-4-(2-methoxybenzylidene)-3-phenylisoxazol-5(4<i>H</i>)-one","Acta Crystallographica Section E","2021","77","5","564","568","10.1107/S2056989021004308","","","0.71073","MoKα","","0.1346","0.0566","","","0.0922","0.1012","","","","","","0.999","","","","has coordinates,has Fobs","264613","2021-04-28","05:14:45",""
"2243817","17.3256","0.0005","5.5662","0.0002","16.7244","0.0005","90","","97.433","0.001","90","","1599.31","0.09","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1-Decyl-2,3-dihydro-1<i>H</i>-benzimidazol-2-one","","- C17 H26 N2 O -","- C17 H26 N2 O -","- C68 H104 N8 O4 -","4","1","WM5606","Ait Elmachkouri, Younesse; Saber, Asmaa; Irrou, Ezaddine; Amer, Bushra; Mague, Joel T.; Hökelek, Tuncer; Labd Taha, Mohamed; Sebbar, Nada Kheira; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 1-decyl-2,3-dihydro-1<i>H</i>-benzimidazol-2-one","Acta Crystallographica Section E","2021","77","5","559","563","10.1107/S2056989021004291","","","1.54178","CuKα","","0.0432","0.0408","","","0.0983","0.1009","","","","","","1.084","","","","has coordinates,has Fobs","264614","2021-04-28","05:15:08",""
"2243818","6.904","0.0012","7.7212","0.0013","5.726","0.001","90","","101.196","0.005","90","","299.43","0.09","100","2","100","2","","","","","","","","5","C 1 m 1","C -2y","8","","Dizinc(II) hydroxidodioxidotellurate(IV) oxidoarsenate(V)","","- As H O7 Te Zn2 -","- As H O7 Te Zn2 -","- As2 H2 O14 Te2 Zn4 -","2","0.5","PK2657","Eder, Felix; Weil, Matthias","Crystal structure of Zn~2~(HTeO~3~)(AsO~4~)","Acta Crystallographica Section E","2021","77","5","555","558","10.1107/S2056989021004333","","","0.71073","MoKα","","0.0206","0.0192","","","0.0396","0.0399","","","","","","0.921","","","","has coordinates,has Fobs","264615","2021-04-28","05:15:31",""
"2243819","8.2027","0.0016","8.4059","0.0017","13.465","0.003","78.58","0.03","75.69","0.03","63.94","0.03","803.9","0.4","170","2","170","2","","","","","","","","5","P -1","-P 1","2","","tricarbonyltris(dimethyl sulfoxide)molybdenum","","- C9 H18 Mo O6 S3 -","- C9 H18 Mo O6 S3 -","- C18 H36 Mo2 O12 S6 -","2","1","ZQ2262","Elvers, Benedict J.; Fischer, Christian; Schulzke, Carola","Molecular structure of <i>fac</i>-[Mo(CO)~3~(DMSO)~3~]","Acta Crystallographica Section E","2021","77","5","583","587","10.1107/S2056989021004448","","","0.71073","MoKα","","0.0788","0.0533","","","0.1213","0.1345","","","","","","1.068","","","","has coordinates,has Fobs","264753","2021-05-01","05:55:54",""
"2243820","8.022","0.0016","10.02","0.002","10.354","0.002","81.36","0.03","72.84","0.03","69.71","0.03","744.8","0.3","220","2","220","2","","","","","","","","6","P -1","-P 1","2","","Diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) dichloride tetrahydrate","","- C22 H56 Cl2 Cu N4 O6 -","- C22 H56 Cl2 Cu N4 O6 -","- C22 H56 Cl2 Cu N4 O6 -","1","0.5","WM5607","Moon, Dohyun; Choi, Jong-Ha","Crystal structure of diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) dichloride tetrahydrate","Acta Crystallographica Section E","2021","77","5","569","572","10.1107/S2056989021004382","","","0.61","synchrotron","","0.039","0.0386","","","0.1081","0.1086","","","","","","1.097","","","","has coordinates,has Fobs","264754","2021-05-01","05:56:12",""
"2243821","18.9105","0.0006","15.7993","0.0005","21.5738","0.0007","90","","98.727","0.001","90","","6371","0.4","173","2","173","2","","","","","","","","5","C 1 2 1","C 2y","5","","((<i>S</i>,<i>S</i>)-2,2'-{(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolato))trinitratosamarium(III)","","- C30 H28 N5 O13 Sm -","- C30 H28 N5 O13 Sm -","- C240 H224 N40 O104 Sm8 -","8","2","","Okumura, Yuta; Takiguchi, Yuji; Nakane, Daisuke; Akitsu, Takashiro","Crystal structure and Hirshfeld surface analysis of ((<i>S</i>,<i>S</i>)-2,2'-{[(1,2-diphenylethane-1,2-diyl)bis[(azaniumylylidene)methanylylidene]}bis(6-methoxyphenolato))trinitratosamarium(III)","Acta Crystallographica Section E","2021","77","5","579","582","10.1107/S2056989021004424","","","0.71073","MoKα","","0.0429","0.0334","","","0.0989","0.1163","","","","","","0.834","","","","has coordinates,has Fobs","264755","2021-05-01","05:56:39",""
"2243822","7.4758","0.0003","7.6682","0.0006","14.801","0.0012","90","","90","","90","","848.48","0.1","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Superhydride","Potassium triethylhydridoborate","","- C6 H16 B K -","- C6 H16 B K -","- C24 H64 B4 K4 -","4","1","YZ2007","Fecker, Ann Christin; Freytag, Matthias; Walter, Marc D.; Jones, Peter G.","Crystal structure of potassium triethylhydridoborate (`superhydride')","Acta Crystallographica Section E","2021","77","6","592","595","10.1107/S2056989021004734","","","0.71073","MoKα","","0.0447","0.0357","","","0.0641","0.0678","","","","","","1.043","","","","has coordinates,has Fobs","265085","2021-05-11","04:49:19",""
"2243823","6.0777","0.0004","20.9211","0.0016","10.2574","0.0007","90","","102.476","0.003","90","","1273.45","0.16","296","2","296.15","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","4-(Anthracen-9-yl)pyridine","","- C19 H13 N -","- C19 H13 N -","- C76 H52 N4 -","4","0.5","DX2036","Zhao, Meng; Zhang, Gang; Zhang, Jingmiao; Huang, Shan; Liu, Xiuxia; Li, Fei","Crystal structure of 4-(anthracen-9-yl)pyridine","Acta Crystallographica Section E","2021","77","6","605","608","10.1107/S2056989021004710","","","0.71073","MoKα","","0.0394","0.036","","","0.101","0.1047","","","","","","1.109","","","","has coordinates","265125","2021-05-12","04:39:36",""
"2243824","6.0036","0.0003","9.6432","0.0005","25.0966","0.0016","92.412","0.004","90.548","0.004","105.808","0.004","1396.42","0.14","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Poly[(μ-(<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetato)(μ-(<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetic acid)potassium]","Potassium hydrogen bis((<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)","","- C30 H23 K O8 S2 -","- C30 H23 K O8 S2 -","- C60 H46 K2 O16 S4 -","2","1","EY2007","Vu Quoc, Trung; Phan Thuy, Linh; Do Ba, Dai; Tran Thi Thuy, Duong; Nguyen Ngoc, Linh; Nguyen Thuy, Chinh; Duong Khanh, Linh; Ha Manh, Hung; Thai, Hoang; Le Van, Khoe; Van Meervelt, Luc","Crystal structure of potassium hydrogen bis((<i>E</i>)-2-{4-[3-(thiophen-3-yl)acryloyl]phenoxy}acetate)","Acta Crystallographica Section E","2021","77","6","609","614","10.1107/S2056989021004801","","x-ray","0.71073","MoKα","","0.1102","0.0675","","","0.1793","0.2111","","","","","","1.023","","","","has coordinates,has Fobs","265126","2021-05-12","04:39:59",""
"2243825","5.5391","0.0001","5.7873","0.0002","16.0859","0.0004","90","","99.067","0.001","90","","509.21","0.02","150","2","150","2","","","","","","","","4","P 1 c 1","P -2yc","7","","<i>N</i>-[(<i>Z</i>)-(2-Hydroxyphenyl)methylidene]aniline <i>N</i>-oxide","","- C13 H11 N O2 -","- C13 H11 N O2 -","- C26 H22 N2 O4 -","2","1","EY2006","Mohamed, Shaaban K.; Said, Awad I.; Mague, Joel T.; Aly, Moustafa F.; Akkurt, Mehmet; Elgarhy, Sahar M. I.","Crystal structure and Hirshfeld surface analysis of <i>N</i>-[(<i>Z</i>)-(2-hydroxyphenyl)methylidene]aniline <i>N</i>-oxide","Acta Crystallographica Section E","2021","77","6","596","599","10.1107/S2056989021004813","","","1.54178","CuKα","","0.0343","0.0334","","","0.0829","0.084","","","","","","1.063","","","","has coordinates,has Fobs","265127","2021-05-12","04:40:22",""
"2243826","8.5517","0.001","18.781","0.002","13.1925","0.0014","90","","99.757","0.004","90","","2088.2","0.4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5,7-Diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate","","- C23 H21 N5 O -","- C23 H21 N5 O -","- C92 H84 N20 O4 -","4","1","VM2248","Naghiyev, Farid N.; Mammadova, Gunay Z.; Khalilov, Ali N.; Atioğlu, Zeliha; Akkurt, Mehmet; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of 5,7-diphenyl-1,2,3,5,6,7-hexahydroimidazo[1,2-<i>a</i>]pyridine-6,6,8-tricarbonitrile methanol monosolvate","Acta Crystallographica Section E","2021","77","6","600","604","10.1107/S2056989021004655","","x-ray","0.71073","MoKα","","0.0534","0.046","","","0.1154","0.1232","","","","","","1.025","","","","has coordinates,has Fobs","265128","2021-05-12","04:40:54",""
"2243827","7.1271","0.0003","8.9295","0.0003","19.2508","0.0007","90","","94.683","0.001","90","","1221.06","0.08","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","<i>N</i>-(2-Amino-5-methylphenyl)-2-(5-methyl-1<i>H</i>-pyrazol-3-yl)acetamide","","- C13 H16 N4 O -","- C13 H16 N4 O -","- C52 H64 N16 O4 -","4","1","DJ2025","Al Ati, Gamal; Chkirate, Karim; Mague, Joel T.; Abad, Nadeem; Achour, Redouane; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis and DFT study of <i>N</i>-(2-amino-5-methylphenyl)-2-(5-methyl-1<i>H</i>-pyrazol-3-yl)acetamide","Acta Crystallographica Section E","2021","77","6","638","642","10.1107/S205698902100503X","","","0.71073","MoKα","","0.0707","0.0672","","","0.1626","0.1643","","","","","","1.226","","","","has coordinates,has disorder,has Fobs","265243","2021-05-15","04:48:30",""
"2243828","9.1398","0.0002","11.1525","0.0002","16.3795","0.0003","90","","97.081","0.002","90","","1656.85","0.06","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate","Ethyl 2-[3-amino-2-(4-methylbenzenesulfonyl)-5-oxo-2,5-dihydro-1<i>H</i>-pyrazol-1-yl]acetate","","- C14 H17 N3 O5 S -","- C14 H17 N3 O5 S -","- C56 H68 N12 O20 S4 -","4","1","ZL5011","Metwally, Nadia H.; Elgemeie, Galal H.; Jones, Peter G.","Crystal structure of ethyl 2-(3-amino-5-oxo-2-tosyl-2,5-dihydro-1<i>H</i>-pyrazol-1-yl)acetate","Acta Crystallographica Section E","2021","77","6","615","617","10.1107/S2056989021004795","","","0.71073","MoKα","","0.037","0.0313","","","0.0903","0.0937","","","","","","1.047","","","","has coordinates,has Fobs","265244","2021-05-15","04:48:59",""
"2243829","19.7361","0.0003","5.8779","0.0001","10.5749","0.0001","90","","90","","90","","1226.76","0.03","80","2","80.15","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- Ba5 I2 O12 -","- Ba5 I2 O12 -","- Ba20 I8 O48 -","4","0.5","","Bi, David Wenhua; Baral, Priya Ranjan; Magrez, Arnaud","Ba~5~(IO~6~)~2~: crystal structure evolution from room temperature to 80K","Acta Crystallographica Section E","2021","77","6","634","637","10.1107/S2056989021004990","","","0.71073","MoKα","","0.0232","0.022","","","0.0426","0.043","","","","","","1.247","","","","has coordinates,has Fobs","265245","2021-05-15","04:49:26",""
"2243830","19.7568","0.0002","5.9003","0.0001","10.5869","0.0001","90","","90","","90","","1234.13","0.03","298","2","298.15","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Pentabarium bis(orthoperiodate)","","- Ba5 I2 O12 -","- Ba5 I2 O12 -","- Ba20 I8 O48 -","4","0.5","RU2075","Bi, David Wenhua; Baral, Priya Ranjan; Magrez, Arnaud","Ba~5~(IO~6~)~2~: crystal structure evolution from room temperature to 80K","Acta Crystallographica Section E","2021","77","6","634","637","10.1107/S2056989021004990","","","0.71073","MoKα","","0.0224","0.0207","","","0.0449","0.0456","","","","","","1.162","","","","has coordinates,has Fobs","265245","2021-05-15","04:49:26",""
"2243831","13.3366","0.0004","11.5467","0.0003","7.3078","0.0002","90","","103.553","0.001","90","","1094.02","0.05","90","0.2","90","0.2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Dipotassium 3-hydroxy-6-(sulfonatooxy)pyridine-2-carboxylate monohydrate","","- C6 H5 K2 N O8 S -","- C6 H5 K2 N O8 S -","- C24 H20 K8 N4 O32 S4 -","4","1","HB7975","Behrman, Edward J.; Parkin, Sean","Synthesis and crystal structures of 3,6-dihydroxypicolinic acid and its labile intermediate dipotassium 3-hydroxy-6-(sulfonatooxy)pyridine-2-carboxylate monohydrate","Acta Crystallographica Section E","2021","77","6","623","628","10.1107/S2056989021004904","","","0.71073","MoKα","","0.0212","0.0204","","","0.0548","0.0555","","","","","","1.078","","","","has coordinates,has Fobs","265246","2021-05-15","04:50:03",""
"2243832","10.2045","0.0006","6.1282","0.0004","9.7293","0.0006","90","","90","","90","","608.42","0.07","90","0.2","90","0.2","","","","","","","","4","A e m 2","A 2 -2b","39","3,6-Dihydroxypicolinic acid","3-Hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid","","- C6 H5 N O4 -","- C6 H5 N O4 -","- C24 H20 N4 O16 -","4","0.5","HB7975","Behrman, Edward J.; Parkin, Sean","Synthesis and crystal structures of 3,6-dihydroxypicolinic acid and its labile intermediate dipotassium 3-hydroxy-6-(sulfonatooxy)pyridine-2-carboxylate monohydrate","Acta Crystallographica Section E","2021","77","6","623","628","10.1107/S2056989021004904","","","1.54178","CuKα","","0.0246","0.0243","","","0.0669","0.0675","","","","","","1.109","","","","has coordinates,has disorder,has Fobs","265246","2021-05-15","04:50:04",""
"2243833","14.3057","0.0013","9.6392","0.0007","16.3024","0.0013","90","","108.977","0.003","90","","2125.8","0.3","150","","150","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(4-Hexyloxyphenyl)-1<i>H</i>-benzimidazole","","- C26 H28 N2 O -","- C26 H28 N2 O -","- C104 H112 N8 O4 -","4","1","MW2176","Smirnov, Daniil E.; Tatarin, Sergei V.; Bezzubov, Stanislav I.","Synthesis and crystal structures of <i>N</i>-H, <i>N</i>-phenyl and <i>N</i>-benzyl-2-(4-hexyloxyphenyl)benzimidazoles","Acta Crystallographica Section E","2021","77","6","618","622","10.1107/S2056989021004898","","x-ray","0.71073","MoKα","","0.068","0.0454","","","0.1061","0.1162","","","","","","1.032","","","","has coordinates,has Fobs","265247","2021-05-15","04:51:00",""
"2243834","9.0089","0.0003","16.6539","0.0005","13.84","0.0005","90","","101.419","0.001","90","","2035.36","0.12","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(4-Hexyloxyphenyl)-1-phenyl-1<i>H</i>-benzimidazole","","- C25 H26 N2 O -","- C25 H26 N2 O -","- C100 H104 N8 O4 -","4","1","","Smirnov, Daniil E.; Tatarin, Sergei V.; Bezzubov, Stanislav I.","Synthesis and crystal structures of <i>N</i>-H, <i>N</i>-phenyl and <i>N</i>-benzyl-2-(4-hexyloxyphenyl)benzimidazoles","Acta Crystallographica Section E","2021","77","6","618","622","10.1107/S2056989021004898","","x-ray","0.71073","MoKα","","0.0733","0.0471","","","0.1082","0.1192","","","","","","1.028","","","","has coordinates,has Fobs","265247","2021-05-15","04:51:00",""
"2243835","9.3802","0.0013","9.4076","0.0013","37.235","0.005","90","","90","","90","","3285.8","0.8","150","","150","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","1-Benzyl-2-(4-hexyloxyphenyl)-1<i>H</i>-benzimidazole","","- C19 H22 N2 O -","- C19 H22 N2 O -","- C152 H176 N16 O8 -","8","1","","Smirnov, Daniil E.; Tatarin, Sergei V.; Bezzubov, Stanislav I.","Synthesis and crystal structures of <i>N</i>-H, <i>N</i>-phenyl and <i>N</i>-benzyl-2-(4-hexyloxyphenyl)benzimidazoles","Acta Crystallographica Section E","2021","77","6","618","622","10.1107/S2056989021004898","","x-ray","0.71073","MoKα","","0.125","0.0988","","","0.2222","0.2332","","","","","","1.168","","","","has coordinates,has Fobs","265247","2021-05-15","04:51:00",""
"2243836","9.291","0.0013","15.682","0.002","17.275","0.002","90","","95.642","0.002","90","","2504.8","0.6","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Bis(6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-5-ium) tetrachloridozincate","","- C24 H30 Cl4 N4 Zn -","- C24 H30 Cl4 N4 Zn -","- C96 H120 Cl16 N16 Zn4 -","4","1","JQ2006","Tojiboev, Akmaljon; Okmanov, Rasul; Englert, Ulli; Wang, Ruimin; Pan, Fangfang; Turgunov, Kambarali; Tashkhodjaev, Bakhodir","Crystal structure and Hirshfeld surface analysis of bis(6,7,8,9-tetrahydro-11<i>H</i>-pyrido[2,1-<i>b</i>]quinazolin-5-ium) tetrachloridozincate","Acta Crystallographica Section E","2021","77","6","629","633","10.1107/S2056989021004989","","","0.71073","MoKα","","0.0772","0.0473","","","0.1087","0.1236","","","","","","1.04","","","","has coordinates,has Fobs","265248","2021-05-15","04:51:44",""
"2243837","8.3872","0.0006","12.1039","0.0006","18.1504","0.0012","90","","95.646","0.003","90","","1833.7","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","μ-Methylene-bis[dibromido(diethyl ether-κ<i>O</i>)aluminium(III)]","","- C9 H22 Al2 Br4 O2 -","- C9 H22 Al2 Br4 O2 -","- C36 H88 Al8 Br16 O8 -","4","0.5","JQ2003","Butcher, Ray J.; Purdy, Andrew P.","μ-Methylene-bis[dibromido(diethyl ether-κ<i>O</i>)aluminium(III)]: crystal structure and chemical exchange in solution","Acta Crystallographica Section E","2021","77","6","647","652","10.1107/S2056989021005302","","","0.71073","MoKα","","0.0396","0.0305","","","0.0723","0.0759","","","","","","1.073","","","","has coordinates,has Fobs","265452","2021-05-22","05:04:56",""
"2243838","5.3518","0.0006","11.6989","0.0014","13.3527","0.0016","64.019","0.002","80.323","0.002","76.952","0.002","729.83","0.15","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","2-(2-Oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate","","- C18 H16 N2 O3 -","- C18 H16 N2 O3 -","- C36 H32 N4 O6 -","2","1","VM2249","Abad, Nadeem; El Ghayati, Lhoussaine; Kalonji Mubengayi, Camille; Essassi, El Mokhtar; Kaya, Savaş; Mague, Joel T.; Ramli, Youssef","Crystal structure and Hirshfeld surface analysis of 2-(2-oxo-3-phenyl-1,2,3,8a-tetrahydroquinoxalin-1-yl)ethyl acetate","Acta Crystallographica Section E","2021","77","6","643","646","10.1107/S2056989021005247","","","0.71073","MoKα","","0.0619","0.0489","","","0.1355","0.142","","","","","","1.004","","","","has coordinates,has Fobs","265453","2021-05-22","05:05:19",""
"2243839","7.4089","0.0006","11.4544","0.0014","21.9491","0.0017","90","","97.814","0.006","90","","1845.4","0.3","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(<i>E</i>)-2-{[(<i>E</i>)-2-Hydroxy-5-methylbenzylidene]hydrazinylidene}-1,2-diphenylethan-1-one","","- C22 H18 N2 O2 -","- C22 H18 N2 O2 -","- C88 H72 N8 O8 -","4","1","YK2152","Kansiz, Sevgi; Tatlidil, Digdem; Dege, Necmi; Aktas, Feyzi Alkim; Al-Asbahy, Samir Osman Mohammed; Alaman Agar, Aysen","Crystal structure and molecular docking study of (<i>E</i>)-2-{[(<i>E</i>)-2-hydroxy-5-methylbenzylidene]hydrazinylidene}-1,2-diphenylethan-1-one","Acta Crystallographica Section E","2021","77","6","658","662","10.1107/S2056989021005442","","","0.71073","MoKα","","0.13","0.0847","","","0.2593","0.2869","","","","","","1.114","","","","has coordinates,has Fobs","265608","2021-05-29","05:14:07",""
"2243840","8.4506","0.0016","23.112","0.005","13.601","0.003","90","","99.021","0.003","90","","2623.6","1","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-{[7-Acetyl-4-cyano-6-hydroxy-8-(4-methoxyphenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}-<i>N</i>-phenylacetamide","","- C29 H29 N3 O4 S -","- C29 H29 N3 O4 S -","- C116 H116 N12 O16 S4 -","4","1","YK2151","Sayed, Eman M.; Hassanien, Reda; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Farhan, Nasser; Bakhite, Etify A.; Al-Waleedy, Safiyyah A. H.","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}-<i>N</i>-phenylacetamide","Acta Crystallographica Section E","2021","77","6","663","667","10.1107/S2056989021005430","","","0.71073","MoKα","","0.053","0.0433","","","0.1214","0.1262","","","","","","1.102","","","","has coordinates,has Fobs","265609","2021-05-29","05:14:34",""
"2243841","32.83","0.004","4.4049","0.0005","18.844","0.002","90","","90.13","0.003","90","","2725.1","0.5","173.15","","173.15","","","","","","","","","5","C 1 c 1","C -2yc","9","","1-[(<i>E</i>)-2-(5-Chloro-2-hydroxyphenyl)hydrazin-1-ylidene]naphthalen-2(1<i>H</i>)-one","","- C16 H11 Cl N2 O2 -","- C16 H11 Cl N2 O2 -","- C128 H88 Cl8 N16 O16 -","8","2","ZN2007","Bougueria, Hassiba; Chetioui, Souheyla; Bensegueni, Mohammed Abdellatif; Djukic, Jean-Pierre; Benarous, Nesrine","Crystal structure and Hirshfeld surface analysis of 1-[(<i>E</i>)-2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]naphthalen-2(1<i>H</i>)-one","Acta Crystallographica Section E","2021","77","6","672","676","10.1107/S2056989021005491","","","0.71073","MoKα","","0.0769","0.0456","","","0.0745","0.0818","","","","","","0.966","","","","has coordinates,has Fobs","265610","2021-05-29","05:14:58",""
"2243842","6.1313","0.0002","7.371","0.0002","38.1143","0.0011","90","","90","","90","","1722.53","0.09","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","<i>N</i>,<i>N</i>-Diisopropyl(<i>p</i>-phenylphenyl)glyoxylamide","2-([1,1'-Biphenyl]-4-yl)-2-oxo-<i>N</i>,<i>N</i>-bis(propan-2-yl)acetamide","","- C20 H23 N O2 -","- C20 H23 N O2 -","- C80 H92 N4 O8 -","4","1","DJ2024","Miyamoto, Hisakazu; Takahashi, Hiroki","Crystal structure and photoreactive behaviour of <i>N</i>,<i>N</i>-diisopropyl(<i>p</i>-phenylphenyl)glyoxylamide","Acta Crystallographica Section E","2021","77","6","653","657","10.1107/S2056989021005387","","","0.71073","MoKα","","0.0399","0.0361","","","0.0787","0.0803","","","","","","1.045","","","","has coordinates,has Fobs","265611","2021-05-29","05:15:27",""
"2243843","10.3302","0.0002","19.5926","0.0005","13.1516","0.0003","90","","101.004","0.001","90","","2612.88","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Tetrakis[μ~2~-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(μ~3~-2-methylpropan-2-olato)octacopper(I)","","- C32 H36 Cu8 F36 O8 -","- C32 H36 Cu8 F36 O8 -","- C64 H72 Cu16 F72 O16 -","2","0.5","ZN2004","Purdy, Andrew P.; Butcher, Ray J.","Tetrakis[μ~2~-1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-olato]tetrakis(μ~3~-2-methylpropan-2-olato)octacopper(I)","Acta Crystallographica Section E","2021","77","6","668","671","10.1107/S2056989021005429","","","0.71073","MoKα","","0.0609","0.0398","","","0.092","0.1027","","","","","","1.019","","","","has coordinates,has disorder,has Fobs","265612","2021-05-29","05:15:52",""
"2243844","8.08","0.0016","10.38","0.002","17.511","0.004","97.02","0.03","92.91","0.03","111.31","0.03","1350.8","0.6","220","2","220","2","","","","","","","","6","P -1","-P 1","2","","Diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) tetrabromide dihydrate","","- C22 H48 Br2 Cu N4 O2 -","- C22 H48 Br2 Cu N4 O2 -","- C44 H96 Br4 Cu2 N8 O4 -","2","1","WM5611","Moon, Dohyun; Jeon, Sunghwan; Lim, Woo Taik; Ryoo, Keon Sang; Choi, Jong-Ha","Crystal structure of diaqua(3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) (3,14-diethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane)copper(II) tetrabromide dihydrate, [Cu(C~22~H~44~N~4~)(H~2~O)~2~][Cu(C~22~H~44~N~4~)]Br~4~·2H~2~O","Acta Crystallographica Section E","2021","77","6","677","680","10.1107/S205698902100551X","","","0.61","synchrotron","","0.0721","0.0561","","","0.1655","0.1762","","","","","","1.105","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2243845","12.0622","0.0003","9.2715","0.0002","13.814","0.0004","90","","92.306","0.002","90","","1543.63","0.07","120","2","120","2","","","","","","","","3","P 1 21 1","P 2yb","4","Cholesteryl heptanoate","Cholesteryl heptanoate","","- C34 H58 O2 -","- C34 H58 O2 -","- C68 H116 O4 -","2","1","MW2174","Akduran, Nurcan; Karakurt, Tuncay; Hökelek, Tuncer","Crystal structure, Hirshfeld surface analysis, interaction energy, and DFT studies of cholesteryl heptanoate","Acta Crystallographica Section E","2021","77","7","686","691","10.1107/S2056989021005661","","","0.71073","MoKα","","0.0526","0.0458","","","0.1128","0.1175","","","","","","1.026","","","","has coordinates,has Fobs","265825","2021-06-05","05:26:39",""
"2243846","17.947","0.002","4.5907","0.0005","41.305","0.004","90","","91.016","0.008","90","","3402.6","0.6","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Ethyl 1-methyl-2-[4-(prop-2-yn-1-oxy)phenyl)-1<i>H</i>-benzimidazole-5-carboxylate","","- C20 H18 N2 O3 -","- C20 H18 N2 O3 -","- C160 H144 N16 O24 -","8","1","WM5604","Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","The crystal structures of three disordered 2-substituted benzimidazole esters","Acta Crystallographica Section E","2021","77","5","473","479","10.1107/S2056989021003364","","","0.71073","MoKα","","0.1145","0.0676","","","0.1674","0.1872","","","","","","1.038","","","","has coordinates,has disorder,has Fobs","266199","2021-06-06","15:45:52",""
"2243847","18.467","0.002","8.686","0.0008","14.242","0.001","90","","95.359","0.007","90","","2274.5","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Ethyl 1-propyl-2-(pyren-1-yl)-1<i>H</i>-benzimidazole-5-carboxylate","","- C29 H24 N2 O2 -","- C29 H24 N2 O2 -","- C116 H96 N8 O8 -","4","1","WM5604","Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","The crystal structures of three disordered 2-substituted benzimidazole esters","Acta Crystallographica Section E","2021","77","5","473","479","10.1107/S2056989021003364","","","0.71073","MoKα","","0.1053","0.052","","","0.1233","0.1474","","","","","","1.011","","","","has coordinates,has disorder,has Fobs","266199","2021-06-06","15:45:58",""
"2243848","11.1095","0.0004","9.5126","0.0004","18.6747","0.0008","90","","95.079","0.004","90","","1965.8","0.14","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ethyl 1-methyl-2-(5-chloro-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-1<i>H</i>-benzimidazole-5-carboxylate","","- C21 H19 Cl N4 O2 -","- C21 H19 Cl N4 O2 -","- C84 H76 Cl4 N16 O8 -","4","1","WM5604","Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher","The crystal structures of three disordered 2-substituted benzimidazole esters","Acta Crystallographica Section E","2021","77","5","473","479","10.1107/S2056989021003364","","","0.71073","MoKα","","0.0548","0.0395","","","0.1005","0.1092","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","266199","2021-06-06","15:45:59",""
"2243849","7.0588","0.0002","7.4008","0.0002","21.5265","0.0004","90","","90","","90","","1124.56","0.05","100","0.3","100","0.3","","","","","","","","4","P b c n","-P 2n 2ab","60","","1,2-Bis(3,5-difluorophenyl)ethane-1,2-dione","","- C14 H6 F4 O2 -","- C14 H6 F4 O2 -","- C56 H24 F16 O8 -","4","0.5","YK2148","Brown, Loren C.; Balaich, Gary J.","Crystal structure of 1,2-bis(3,5-difluorophenyl)ethane-1,2-dione","Acta Crystallographica Section E","2021","77","7","700","702","10.1107/S2056989021005363","","x-ray","0.71073","MoKα","","0.0393","0.0322","","","0.0804","0.0851","","","","","","1.034","","","","has coordinates,has Fobs","266286","2021-06-09","05:19:06",""
"2243850","6.9762","0.0012","22.806","0.004","8.0394","0.0013","90","","90.948","0.004","90","","1278.9","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Ethylenediammonium hexachloridostannate(IV) <i>p</i>-anisaldehyde disolvate","Ethane-1,2-diaminium hexachloridostannate(IV)‒4-methoxybenzaldehyde (1/2)","","- C18 H26 Cl6 N2 O4 Sn -","- C18 H26 Cl6 N2 O4 Sn -","- C36 H52 Cl12 N4 O8 Sn2 -","2","0.5","CQ2042","Ndiolene, Adrienne; Diop, Tidiane; Boye, Mouhamadou Sembène; Diasse-Sarr, Aminata; Englert, Ulli","A new organic‒inorganic compound, ethylenediammonium hexachloridostannate(IV) <i>p</i>-anisaldehyde disolvate","Acta Crystallographica Section E","2021","77","7","696","699","10.1107/S205698902100579X","","","0.71073","MoKα","","0.0774","0.0616","","","0.1521","0.1639","","","","","","1.065","","","","has coordinates,has Fobs","266287","2021-06-09","05:19:33",""
"2243851","6.0767","0.001","6.1886","0.0011","11.727","0.002","97.512","0.006","100.345","0.006","99.437","0.006","422.1","0.13","110","2","110","2","","","","","","","","4","P -1","-P 1","2","","Formamidinium triiodide","","- C H5 I3 N2 -","- C H5 I3 N2 -","- C2 H10 I6 N4 -","2","1","DX2037","Ordinartsev, Artem A.; Petrov, Andrey A.; Lyssenko, Konstantin A.; Petrov, Andrey V.; Goodilin, Eugene A.; Tarasov, Alexey B.","Crystal structure of new formamidinium triiodide jointly refined by single-crystal XRD, Raman scattering spectroscopy and DFT assessment of hydrogen-bond network features","Acta Crystallographica Section E","2021","77","7","692","695","10.1107/S2056989021005673","","","0.71073","MoKα","","0.1522","0.0844","","","0.1674","0.2004","","","","","","0.979","","","","has coordinates,has Fobs","266288","2021-06-09","05:19:58",""
"2243852","13.6406","0.0005","14.0568","0.0005","18.5907","0.0007","83.626","0.003","86.186","0.003","72.288","0.003","3372.7","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C63 H80 Cu6 N8 O21 -","- C63 H80 Cu6 N8 O21 -","- C126 H160 Cu12 N16 O42 -","2","1","EX2045","Kébé, Momath; Thiam, Ibrahima Elhadji; Sow, Mouhamadou Moustapha; Diouf, Ousmane; Barry, Aliou Hamady; Sall, Abdou Salam; Retailleau, Pascal; Gaye, Mohamed","Hexanuclear copper(II) complex of 2-hydroxy-<i>N</i>,<i>N</i>'-bis[1-(2-hydroxyphenyl)ethylidene]propane-1,3-diamine incorporating an open-cubane core","Acta Crystallographica Section E","2021","77","7","708","713","10.1107/S2056989021005570","","","0.71073","MoKα","","0.0395","0.033","","","0.087","0.0911","","","","","","1.037","","","","has coordinates,has disorder,has Fobs","266412","2021-06-12","04:49:54",""
"2243853","8.1516","0.0002","19.1921","0.0006","11.4288","0.0003","90","","99.295","0.002","90","","1764.52","0.08","180","","180","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[(<i>N</i>-methyldiethanolamine-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')strontium(II)]-di-μ~2~-isobutyrato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>']","","- C13 H27 N O6 Sr -","- C13 H27 N O6 Sr -","- C52 H108 N4 O24 Sr4 -","4","1","DJ2022","Seiss, Maximilian; Schmitz, Sebastian; Börner, Martin; Monakhov, Kirill Yu.","Synthesis and crystal structure of a one-dimensional chain-like strontium(II) coordination polymer built of <i>N</i>-methyldiethanolamine and isobutyrate ligands","Acta Crystallographica Section E","2021","77","7","703","707","10.1107/S2056989021005594","","x-ray","1.54186","CuKα","","0.021","0.0181","","","0.0455","0.0464","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","266413","2021-06-12","04:50:20",""
"2243854","13.3368","0.0008","6.8727","0.0004","13.6015","0.001","90","","103.478","0.007","90","","1212.38","0.14","279","2","279","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[(3-amino-1,2,4-triazole)(μ~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)cobalt(II)]","","- C11 H8 Co N6 O4 -","- C11 H8 Co N6 O4 -","- C44 H32 Co4 N24 O16 -","4","1","DJ2027","Zhao, Chen; Li, Yi; Xiao, Jin-Sheng; Zhang, Peng-Dan; Wu, Xue-Qian; Chen, Qiang","Synthesis and crystal structure of poly[(3-amino-1,2,4-triazole)(μ~3~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)cobalt(II)]","Acta Crystallographica Section E","2021","77","7","714","717","10.1107/S2056989021005867","","","0.71073","MoKα","","0.0712","0.0468","","","0.0862","0.0978","","","","","","1.027","","","","has coordinates,has Fobs","266481","2021-06-16","04:40:38",""
"2243855","8.0218","0.0002","10.2278","0.0003","10.6714","0.0003","98.8503","0.0007","108.005","0.0007","96.3852","0.0006","810.92","0.04","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate","","- C17 H14 Cl N3 O4 -","- C17 H14 Cl N3 O4 -","- C34 H28 Cl2 N6 O8 -","2","1","VM2250","Naghiyev, Farid N.; Grishina, Maria M.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynova, Afet T.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of ethyl 6'-amino-2'-(chloromethyl)-5'-cyano-2-oxo-1,2-dihydrospiro[indoline-3,4'-pyran]-3'-carboxylate","Acta Crystallographica Section E","2021","77","7","739","743","10.1107/S2056989021006459","","","0.71073","MoKα","","0.0612","0.0444","","","0.0955","0.1064","","","","","","1.033","","","","has coordinates,has Fobs","266715","2021-06-26","05:53:13",""
"2243856","6.8076","0.0003","9.7078","0.0004","10.1579","0.0004","75.804","0.002","89.845","0.002","89.594","0.002","650.79","0.05","115","0.1","115","0.1","","","","","","","","5","P -1","-P 1","2","","Poly[di-μ-bromido-bis(μ-tetrahydrothiophene)dicopper(I)]","","- C8 H16 Br2 Cu2 S2 -","- C8 H16 Br2 Cu2 S2 -","- C16 H32 Br4 Cu4 S4 -","2","1","YZ2008","Knorr, Michael; Viau, Lydie; Rousselin, Yoann; Kubicki, Marek M.","Crystal structure of the two-dimensional coordination polymer poly[di-μ-bromido-bis(μ-tetrahydrothiophene)dicopper(I)]","Acta Crystallographica Section E","2021","77","7","744","748","10.1107/S2056989021006460","","x-ray","0.71073","MoKα~1~","","0.0333","0.0298","","","0.0729","0.0754","","","","","","1.091","","","","has coordinates,has disorder,has Fobs","266716","2021-06-26","05:53:38",""
"2243857","10.7365","0.0004","9.759","0.0003","18.56","0.0007","90","","90.066","0.001","90","","1944.67","0.12","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","Ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate","","- C21 H20 N2 O3 S -","- C21 H20 N2 O3 S -","- C84 H80 N8 O12 S4 -","4","1","WM5610","Al-Waleedy, Safiyyah A. H.; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abbady, Mohamed S.; Bakhite, Etify A.","Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate","Acta Crystallographica Section E","2021","77","7","730","733","10.1107/S2056989021005600","","","1.54178","CuKα","","0.0379","0.0334","","","0.0844","0.0882","","","","","","1.041","","","","has coordinates,has Fobs","266717","2021-06-26","05:54:02",""
"2243858","15.2354","0.0008","8.3683","0.0003","12.8372","0.0006","90","","99.205","0.005","90","","1615.59","0.13","120","2","120","2","","","","","","","","5","I 1 2/c 1","-I 2yc","15","bis(2-methylpyridinium) tetrachlorocuprate(II)","Bis(2-methylpyridinium) tetrachloridocuprate(II)","","- C12 H16 Cl4 Cu N2 -","- C12 H16 Cl4 Cu N2 -","- C48 H64 Cl16 Cu4 N8 -","4","0.5","DJ2020","Mehmood, Tahir; Bhosale, Rajesh S.; Reddy, J. Prakasha","Bis(2-methylpyridinium) tetrachloridocuprate(II): synthesis, structure and Hirshfeld surface analysis","Acta Crystallographica Section E","2021","77","7","726","729","10.1107/S2056989021006277","","","0.71073","MoKα","","0.0492","0.0355","","","0.0742","0.0809","","","","","","1.078","","","","has coordinates,has Fobs","266718","2021-06-26","05:54:38",""
"2243859","6.569","0.0008","12.7956","0.0015","14.1278","0.0016","90","","90","","90","","1187.5","0.2","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]benzoic acid","","- C15 H12 N2 O2 -","- C15 H12 N2 O2 -","- C60 H48 N8 O8 -","4","1","EX2044","Ali, Arif; Muslim, Mohd; Kamaal, Saima; Ahmed, Adeeba; Ahmad, Musheer; Shahid, M.; Khan, Jamal A.; Dege, Necmi; Javed, Saleem; Mashrai, Ashraf","Crystal structure, Hirshfeld and electronic transition analysis of 2-[(1<i>H</i>-benzimidazol-1-yl)methyl]benzoic acid","Acta Crystallographica Section E","2021","77","7","755","758","10.1107/S2056989021006435","","","0.71073","MoKα","","0.0609","0.044","","","0.0819","0.091","","","","","","1.0907","","","","has coordinates,has Fobs","266840","2021-07-01","05:11:04",""
"2243860","24.2097","0.0011","12.6311","0.0006","10.4022","0.0005","90","","113.133","0.002","90","","2925.2","0.2","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate","","- C14 H12.448 N4 O7.224 -","- C14 H12 N4 O7.224 -","- C112 H96 N32 O57.792 -","8","1","YK2153","Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Huseynov, Fatali E.; Hajiyeva, Sevinj R.; Shamilov, Nazim T.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-ylidene)hydrazin-1-yl]benzene-1,3-dicarboxylate 0.224-hydrate","Acta Crystallographica Section E","2021","77","7","759","764","10.1107/S2056989021006563","","","0.71073","MoKα","","0.0371","0.034","","","0.0981","0.1022","","","","","","1.041","","","","has coordinates,has Fobs","266841","2021-07-01","05:11:35",""
"2243861","12.6027","0.0004","17.7075","0.0006","23.0252","0.0009","90","","101.914","0.001","90","","5027.7","0.3","296","2","296","","","","","","","","","8","P 1 21/c 1","-P 2ybc","14","","μ-Cyanido-κ^2^<i>C</i>:<i>N</i>-bis[(η^5^-cyclopentadienyl)bis(3,5,7-triazaphosphaadamantane-κ<i>P</i>)ruthenium(II)] tetrabromido(ethanol/methanol-κ<i>O</i>)nitrosylrhenate(II)","","- C73 H126 Br8 N28 O4 P8 Re2 Ru4 -","- C73 H126 Br8 N28 O4 P8 Re2 Ru4 -","- C146 H252 Br16 N56 O8 P16 Re4 Ru8 -","2","0.5","EX2046","Pacheco, Mario; Alvarez, Natalia; Cuevas, Alicia; Romerosa, Antonio; Lloret, Francesc; Kremer, Carlos","Crystal structure and magnetic study of the complex salt [RuCp(PTA)~2~‒μ-CN-1κ<i>C</i>:2κ<i>N</i>‒RuCp(PTA)~2~][Re(NO)Br~4~(EtOH)~0.5~(MeOH)~0.5~]","Acta Crystallographica Section E","2021","77","7","749","754","10.1107/S2056989021006381","","","0.71073","MoKα","","0.0706","0.0438","","","0.1021","0.1184","","","","","","0.99","","","","has coordinates,has disorder,has Fobs","266842","2021-07-01","05:12:05",""
"2243862","10.6886","0.0005","11.4878","0.0005","11.8389","0.0006","76.007","0.001","65.584","0.001","63.213","0.001","1178.87","0.1","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","Diethyl 2,2-dioxo-4-(thiophen-2-yl)-1-[(thiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1<i>H</i>-pyrrolo[2,1-<i>c</i>][1,4]thiazine-1,3-dicarboxylate","","- C22 H28 N O6 S3 -","- C22 H28 N O6 S3 -","- C44 H56 N2 O12 S6 -","2","1","JY2008","Sribala, R.; Srinivasan, N.; Rajalaksmi, P.; Indumathi, S.; Krishnakumar, R.V.","Crystal structure and Hirshfeld surface analysis of a pyrrolo-thiazine complex","Acta Crystallographica Section E","2021","77","8","770","774","10.1107/S2056989021006642","","","0.71073","MoKα","","0.0509","0.0439","","","0.1271","0.1342","","","","","","1.054","","","","has coordinates,has disorder,has Fobs","266935","2021-07-03","05:04:42",""
"2243863","7.7426","0.0007","10.429","0.001","10.934","0.001","85.51","0.01","76.92","0.01","81.04","0.01","848.64","0.14","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","(<i>E</i>)-4-Chloro-<i>N</i>-{2-[2-(2-chlorobenzylidene)hydrazinyl]-2-oxoethyl}benzenesulfonamide","","- C15 H13 Cl2 N3 O3 S -","- C15 H13 Cl2 N3 O3 S -","- C30 H26 Cl4 N6 O6 S2 -","2","1","MW2177","Purandara, H.; Foro, Sabine; Thimme Gowda, B.","Crystal structures of three <i>N</i>-acylhydrazone isomers","Acta Crystallographica Section E","2021","77","8","780","784","10.1107/S2056989021006885","","","0.71073","MoKα","","0.0788","0.046","","","0.0883","0.1023","","","","","","1.041","","","","has coordinates,has Fobs","267456","2021-07-10","04:41:06",""
"2243864","9.491","0.001","9.976","0.001","10.446","0.001","67.22","0.01","66.8","0.01","86.32","0.01","833.59","0.18","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","(<i>E</i>)-4-Chloro-<i>N</i>-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}benzenesulfonamide","","- C15 H13 Cl2 N3 O3 S -","- C15 H13 Cl2 N3 O3 S -","- C30 H26 Cl4 N6 O6 S2 -","2","1","MW2177","Purandara, H.; Foro, Sabine; Thimme Gowda, B.","Crystal structures of three <i>N</i>-acylhydrazone isomers","Acta Crystallographica Section E","2021","77","8","780","784","10.1107/S2056989021006885","","","0.71073","MoKα","","0.0731","0.0535","","","0.0979","0.1078","","","","","","1.216","","","","has coordinates,has Fobs","267456","2021-07-10","04:41:07",""
"2243865","6.7234","0.0009","10.281","0.001","13.611","0.002","74.98","0.01","87.11","0.01","75.34","0.01","879","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","(<i>E</i>)-4-Chloro-<i>N</i>-{2-[2-(4-chlorobenzylidene)hydrazinyl]-2-oxoethyl}benzenesulfonamide","","- C15 H13 Cl2 N3 O3 S -","- C15 H13 Cl2 N3 O3 S -","- C30 H26 Cl4 N6 O6 S2 -","2","1","MW2177","Purandara, H.; Foro, Sabine; Thimme Gowda, B.","Crystal structures of three <i>N</i>-acylhydrazone isomers","Acta Crystallographica Section E","2021","77","8","780","784","10.1107/S2056989021006885","","","0.71073","MoKα","","0.0731","0.048","","","0.1059","0.1198","","","","","","1.035","","","","has coordinates,has Fobs","267456","2021-07-10","04:41:07",""
"2243866","8.9549","0.0003","10.5908","0.0004","16.6043","0.0006","90","","103.499","0.001","90","","1531.24","0.1","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-Hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione","","- C24 H16 Cl12 N2 O4 -","- C24 H16 Cl12 N2 O4 -","- C48 H32 Cl24 N4 O8 -","2","0.5","VM2251","Alikhanova, Aygun I.; Atioğlu, Zeliha; Akkurt, Mehmet; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of (3a<i>R</i>,4<i>S</i>,7<i>S</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-2-{6-[(3a<i>R</i>,4<i>R</i>,7<i>R</i>,7a<i>S</i>)-4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2<i>H</i>-4,7-methanoisoindol-2-yl]hexyl}-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione","Acta Crystallographica Section E","2021","77","8","775","779","10.1107/S2056989021006952","","","0.71073","MoKα","","0.0232","0.0207","","","0.0514","0.0529","","","","","","1.04","","","","has coordinates,has Fobs","267457","2021-07-10","04:41:30",""
"2243867","10.6249","0.0007","15.5774","0.0012","17.0925","0.001","90","","96.707","0.005","90","","2809.6","0.3","150","","150","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Diaquatetranitratobis(octaethyl pyrophosphoramide)dicalcium(II)","Di-μ-nitrato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;<i>O</i>:<i>O</i>,<i>O</i>'-bis(μ-octaethyl pyrophosphoramide-κ^2^<i>O</i>:<i>O</i>')bis[aquabis(nitrato-κ^2^<i>O</i>,<i>O</i>')calcium(II)]","","- C32 H84 Ca2 N12 O20 P4 -","- C32 H84 Ca2 N12 O20 P4 -","- C64 H168 Ca4 N24 O40 P8 -","2","0.5","CQ2040","Micallef, Duncan; Baisch, Ulrich","Di-μ-nitrato-bis(μ-octaethyl pyrophosphoramide)bis[aquadinitratocalcium(II)]","Acta Crystallographica Section E","2021","77","8","795","798","10.1107/S205698902100699X","","x-ray","1.54186","CuKα","","0.0418","0.0387","","","0.1114","0.1135","","","","","","1.055","","","","has coordinates,has Fobs","267524","2021-07-14","04:57:31",""
"2243868","18.4574","0.0008","5.702","0.0002","14.8058","0.0006","90","","113.468","0.001","90","","1429.33","0.1","133","2","133","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","2-oxo-2-phenylethyl diisopropylcarbamate","","- C15 H21 N O3 -","- C15 H21 N O3 -","- C60 H84 N4 O12 -","4","1","ZL5014","Martens, Viktor; Görls, Helmar; Imhof, Wolfgang","Crystal structure of 2-oxo-2-phenylethyl diisopropylcarbamate","Acta Crystallographica Section E","2021","77","8","785","787","10.1107/S2056989021006927","","","0.71073","MoKα","","0.0718","0.0494","","","0.1046","0.1131","","","","","","1.041","","","","has coordinates,has Fobs","267525","2021-07-14","04:57:57",""
"2243869","8.0605","0.0006","9.5635","0.0006","11.4397","0.0006","70.578","0.005","82.671","0.005","68.723","0.006","774.95","0.09","100","2","100","","","","","","","","","5","P -1","-P 1","2","","1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea","","- C17 H19 N3 O S -","- C17 H19 N3 O S -","- C34 H38 N6 O2 S2 -","2","1","HB7978","Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.","1-{(<i>E</i>)-[4-(4-Hydroxyphenyl)butan-2-ylidene]amino}-3-phenylthiourea: crystal structure, Hirshfeld surface analysis and computational study","Acta Crystallographica Section E","2021","77","8","788","794","10.1107/S2056989021006666","","","1.5418","CuKα","","0.043","0.0391","","","0.1049","0.1085","","","","","","1.033","","","","has coordinates,has Fobs","267526","2021-07-14","04:58:24",""
"2243870","28.29","0.005","3.9052","0.0007","20.264","0.003","90","","105.817","0.002","90","","2154","0.6","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","9H-carbazole","1-Hydroxy-8-methyl-9<i>H</i>-carbazole-2-carbaldehyde","","- C14 H11 N O2 -","- C14 H11 N O2 -","- C112 H88 N8 O16 -","8","2","YY2001","Thiruvalluvar, Aravazhi Amalan; Sridharan, M.; Rajendra Prasad, K. J.; Zeller, M.","Synthesis and crystal structure of 1-hydroxy-8-methyl-9<i>H</i>-carbazole-2-carbaldehyde","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007210","","","0.71073","MoKα","","0.0693","0.0551","","","0.1334","0.1463","","","","","","1.178","","","","has coordinates,has Fobs","267616","2021-07-17","06:18:47",""
"2243871","7.3633","0.0015","15.952","0.003","12.657","0.003","90","","94.14","0.03","90","","1482.8","0.5","290","1","290","1","","","","","","","","4","P 1 21 1","P 2yb","4","Physangulide B chloroform solvate","(17<i>S</i>,20<i>R</i>,22<i>R</i>,24<i>R</i>,25<i>S</i>)-5β,6β:20,24-Diepoxy-4β,25-dihydroxy-1-oxowith-2-en-26,22-olide chloroform solvate","","- C29 H39 Cl3 O7 -","- C29 H39 Cl3 O7 -","- C58 H78 Cl6 O14 -","2","1","","Okmanov, R. Ya.; Makhmudova, M. M.; Bobaev, I. D.; Tashkhodjaev, B.","Withanolides from <i>Physalis angulata</i> L.","Acta Crystallographica Section E","2021","77","8","804","808","10.1107/S205698902100709X","","","1.54184","CuKα","","0.0423","0.0416","","","0.1127","0.1134","","","","","","1.04","","","","has coordinates,has Fobs","267666","2021-07-21","05:22:49",""
"2243872","6.2374","0.0012","9.5938","0.0019","11.351","0.002","112.81","0.03","96.49","0.03","93.13","0.03","618.5","0.3","290","2","290","1","","","","","","","","3","P 1","P 1","1","14a-hydroxyixocarpanolide","(20<i>R</i>,22<i>R</i>)-5α,14α,20-Trihydroxy-1-oxo-6α,7α-epoxywitha-2-enolide","","- C28 H40 O7 -","- C28 H40 O7 -","- C28 H40 O7 -","1","1","","Okmanov, R. Ya.; Makhmudova, M. M.; Bobaev, I. D.; Tashkhodjaev, B.","Withanolides from <i>Physalis angulata</i> L.","Acta Crystallographica Section E","2021","77","8","804","808","10.1107/S205698902100709X","","","1.54184","CuKα","","0.0454","0.0405","","","0.1035","0.1097","","","","","","1.035","","","","has coordinates,has Fobs","267666","2021-07-21","05:22:49",""
"2243873","16.0289","0.001","13.1213","0.0008","11.1286","0.0007","90","","108.073","0.002","90","","2225.1","0.2","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","1,3-Bis{2,2-dichloro-1-[(<i>E</i>)-phenyldiazenyl]ethenyl}benzene","(<i>E</i>)-[2,2-Dichloro-1-(3-{2,2-dichloro-1-[(<i>E</i>)-2-phenyldiazen-1-yl]ethenyl}phenyl)ethenyl](phenyl)diazene","","- C22 H14 Cl4 N4 -","- C22 H14 Cl4 N4 -","- C88 H56 Cl16 N16 -","4","1","YK2154","Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Ahmadova, Nigar E.; Askerov, Rizvan K.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of 1,3-bis{2,2-dichloro-1-[(<i>E</i>)-phenyldiazenyl]ethenyl}benzene","Acta Crystallographica Section E","2021","77","8","814","818","10.1107/S2056989021007192","","","0.71073","MoKα","","0.0702","0.0464","","","0.101","0.1117","","","","","","1.006","","","","has coordinates,has Fobs","267667","2021-07-21","05:23:17",""
"2243874","6.4201","0.0002","17.6239","0.0007","20.8997","0.0008","90","","90","","90","","2364.74","0.15","110","0.1","110","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(<i>S</i>)-{2-[(8<i>S</i>,9<i>S</i>,10<i>R</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-2-oxoethyl} 2,2-dimethylpropanethioate","","- C26 H38 O5 S -","- C26 H38 O5 S -","- C104 H152 O20 S4 -","4","1","","Rousselin, Yoann; Yolka, Sylvie; Clavel, Alexandre","Crystal structures of two polymorphs of tixocortol pivalate","Acta Crystallographica Section E","2021","77","8","809","813","10.1107/S2056989021007167","","x-ray","0.71073","MoKα","","0.0298","0.0275","","","0.0699","0.0717","","","","","","1.037","","","","has coordinates,has Fobs","267668","2021-07-21","05:24:14",""
"2243875","6.0146","0.0002","19.2817","0.0007","20.9887","0.0007","90","","90","","90","","2434.1","0.14","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","(<i>S</i>)-{2-[(8<i>S</i>,9<i>S</i>,10<i>R</i>,11<i>S</i>,13<i>S</i>,14<i>S</i>,17<i>R</i>)-11,17-Dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl]-2-oxoethyl} 2,2-dimethylpropanethioate","","- C26 H38 O5 S -","- C26 H38 O5 S -","- C104 H152 O20 S4 -","4","1","","Rousselin, Yoann; Yolka, Sylvie; Clavel, Alexandre","Crystal structures of two polymorphs of tixocortol pivalate","Acta Crystallographica Section E","2021","77","8","809","813","10.1107/S2056989021007167","","x-ray","1.54178","CuKα","","0.0639","0.0551","","","0.1256","0.1303","","","","","","1.065","","","","has coordinates,has disorder,has Fobs","267668","2021-07-21","05:24:16",""
"2243876","8.6219","0.0003","10.8064","0.0003","12.9992","0.0004","103.078","0.002","104.013","0.003","98.863","0.002","1116.33","0.06","100.4","0.8","100.4","0.8","","","","","","","","7","P -1","-P 1","2","","Bis[bis(6,6'-dimethyl-2,2'-bipyridine)copper(I)] hexafluoridozirconate(IV) 1.134-hydrate","","- C48 H50.27 Cu2 F6 N8 O1.13 Zr -","- C48 H50.268 Cu2 F6 N8 O1.134 Zr -","- C48 H50.268 Cu2 F6 N8 O1.134 Zr -","1","0.5","HB7977","Wang, Yiran; Nisbet, Matthew L.; Poeppelmeier, Kenneth R.","Crystal structures of two copper(I)‒6,6'-dimethyl-2,2'-bipyridyl (dmbpy) compounds, [Cu(dmbpy)~2~]~2~[<i>M</i>F~6~]·<i>x</i>H~2~O (<i>M</i> = Zr, Hf; <i>x</i> = 1.134, 0.671)","Acta Crystallographica Section E","2021","77","8","819","823","10.1107/S2056989021007295","","x-ray","0.71073","MoKα","","0.0475","0.0351","","","0.0834","0.0879","","","","","","1.072","","","","has coordinates,has Fobs","267669","2021-07-21","05:24:54",""
"2243877","8.5737","0.0001","10.7967","0.0002","13.0183","0.0002","103.273","0.001","103.662","0.001","98.785","0.001","1112.08","0.03","100","0.1","100","0.1","","","","","","","","7","P -1","-P 1","2","","Bis[bis(6,6'-dimethyl-2,2'-bipyridine)copper(I)] hexafluoridohafnate(IV) 0.671-hydrate","","- C48 H49.34 Cu2 F6 Hf N8 O0.67 -","- C48 H49.344 Cu2 F6 Hf N8 O0.672 -","- C48 H49.344 Cu2 F6 Hf N8 O0.672 -","1","0.5","","Wang, Yiran; Nisbet, Matthew L.; Poeppelmeier, Kenneth R.","Crystal structures of two copper(I)‒6,6'-dimethyl-2,2'-bipyridyl (dmbpy) compounds, [Cu(dmbpy)~2~]~2~[<i>M</i>F~6~]·<i>x</i>H~2~O (<i>M</i> = Zr, Hf; <i>x</i> = 1.134, 0.671)","Acta Crystallographica Section E","2021","77","8","819","823","10.1107/S2056989021007295","","x-ray","0.71073","MoKα","","0.0273","0.0228","","","0.0544","0.0557","","","","","","1.078","","","","has coordinates,has Fobs","267669","2021-07-21","05:24:55",""
"2243878","19.0048","0.0006","11.5216","0.0004","17.2227","0.0006","90","","116.526","0.001","90","","3374.2","0.2","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(2<i>Z</i>)-<i>N</i>,<i>N</i>-Dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide","","- C16 H12 F5 N3 O -","- C16 H12 F5 N3 O -","- C128 H96 F40 N24 O8 -","8","1","HB7979","Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Niyazova, Aytan A.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of (2<i>Z</i>)-<i>N</i>,<i>N</i>-dimethyl-2-(pentafluorophenyl)-2-(2-phenylhydrazin-1-ylidene)acetamide","Acta Crystallographica Section E","2021","77","8","829","833","10.1107/S2056989021007349","","","0.71073","MoKα","","0.0506","0.0436","","","0.1256","0.1294","","","","","","1.079","","","","has coordinates,has Fobs","267732","2021-07-24","05:13:06",""
"2243879","8.2284","0.0003","13.7693","0.0004","13.923","0.0004","90","","96.155","0.001","90","","1568.37","0.09","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","Benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate","","- C20 H15 N O3 -","- C20 H15 N O3 -","- C80 H60 N4 O12 -","4","1","TX2040","Bouzian, Younos; Chkirate, Karim; Mague, Joel T.; Al-Ostoot, Fares Hezam; Hammou Ahabchane, Noureddine; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis and density functional theory study of benzyl 2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydroquinoline-4-carboxylate","Acta Crystallographica Section E","2021","77","8","824","828","10.1107/S2056989021007416","","","0.71073","MoKα","","0.0517","0.046","","","0.1282","0.1331","","","","","","1.033","","","","has coordinates,has Fobs","267733","2021-07-24","05:13:33",""
"2243880","7.0111","0.0008","11.0123","0.0013","20.493","0.002","90","","96.202","0.005","90","","1573","0.3","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(<i>S</i>,<i>E</i>)-3-[4-(Furan-2-yl)-2,3,4,5-tetrahydro-1<i>H</i>-benzo[<i>b</i>][1,4]diazepin-2-ylidene]-6-methyl-2<i>H</i>-pyran-2,4(3<i>H</i>)-dione","","- C19 H16 N2 O4 -","- C19 H16 N2 O4 -","- C76 H64 N8 O16 -","4","1","WM5612","El Hafi, Mohamed; Lahmidi, Sanae; El Ghayati, Lhoussaine; Hökelek, Tuncer; Mague, Joel T.; Amer, Bushra; Sebbar, Nada Kheira; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis and interaction energy calculation of 4-(furan-2-yl)-2-(6-methyl-2,4-dioxopyran-3-ylidene)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepine","Acta Crystallographica Section E","2021","77","8","834","838","10.1107/S2056989021007441","","","0.71073","MoKα","","0.1039","0.0786","","","0.1999","0.2138","","","","","","1.136","","","","has coordinates,has Fobs","267785","2021-07-28","05:40:36",""
"2243881","13.4029","0.0004","15.831","0.0004","19.6257","0.0006","90","","107.841","0.003","90","","3964","0.2","100","2","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II)","","- C44 H34 N8 O4 S2 Zn -","- C44 H34 N8 O4 S2 Zn -","- C176 H136 N32 O16 S8 Zn4 -","4","1","MW2178","Tan, Ming Yueh; Kwong, Huey Chong; Crouse, Karen A.; Ravoof, Thahira B. S. A.; Tiekink, Edward R. T.","Bis{<i>N</i>'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-<i>N</i>-phenylcarbamimidothioato}zinc(II): crystal structure, Hirshfeld surface analysis and computational study","Acta Crystallographica Section E","2021","77","8","839","846","10.1107/S2056989021007398","","","0.71073","MoKα","","0.0517","0.0363","","","0.0782","0.0859","","","","","","1.015","","","","has coordinates,has Fobs","267816","2021-07-29","05:54:50",""
"2243882","7.3643","0.0009","17.909","0.002","16.71","0.002","90","","95.23","0.004","90","","2194.7","0.4","110","2","110","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","2-(Diphenylphosphinothioyl)-2-(3-oxobut-1-en-yl)ferrocene","","- C26 H23 Fe O P S -","- C26 H23 Fe O P S -","- C104 H92 Fe4 O4 P4 S4 -","4","1","ZL5019","Bandyopadhyay, Uchchhal; Sundararaju, Basker; Poli, Rinaldo; Manoury, Eric; Daran, Jean-Claude","Synthesis and crystallographic studies of 2-(diphenylphosphinothioyl)-2-(3-oxobut-1-en-yl)ferrocene","Acta Crystallographica Section E","2021","77","8","853","856","10.1107/S205698902100760X","","","0.71073","MoKα","","0.0913","0.053","","","0.1252","0.1441","","","","","","1.029","","","","has coordinates,has Fobs","267851","2021-07-31","05:52:37",""
"2243883","4.71248","0.00009","6.96463","0.00014","11.5455","0.0003","105.617","0.0018","95.7876","0.0016","95.9993","0.0016","359.638","0.014","100","2","100","2","","","","","","","","5","P 1","P 1","1","","<i>N</i>'-[2-(Benzo[<i>d</i>]thiazol-2-yl)acetyl]benzohydrazide","","- C16 H13 N3 O2 S -","- C16 H13 N3 O2 S -","- C16 H13 N3 O2 S -","1","1","YK2155","Azzam, Rasha A.; Elgemeie, Galal H.; Seif, Mona M.; Jones, Peter G.","Crystal structure of <i>N</i>'-[2-(benzo[<i>d</i>]thiazol-2-yl)acetyl]benzohydrazide, an achiral compound crystallizing in space group <i>P</i>1 with <i>Z</i> = 1","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007672","","","0.71073","MoKα","","0.0315","0.0297","","","0.0767","0.0784","","","","","","1.064","","","","has coordinates,has Fobs","267931","2021-08-04","04:02:53",""
"2243884","9.266","0.0003","12.959","0.0004","13.101","0.0004","96.2487","0.0015","109.181","0.0015","106.106","0.0014","1392.39","0.08","100","","100","","","","","","","","","4","P -1","-P 1","2","","2-Nitro-3-phenyl-9<i>H</i>-carbazole","","- C18 H12 N2 O2 -","- C18 H12 N2 O2 -","- C72 H48 N8 O8 -","4","2","EX2047","Singh, Neetu; Noh, Ga Hee; Park, Hyoung-Ryun; Lee, Junseong","Crystal structure, Hirshfeld surface and photophysical analysis of 2-nitro-3-phenyl-9<i>H</i>-carbazole","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007726","","","0.71073","MoKα","","0.0491","0.0414","","","0.1081","0.1147","","","","","","1.077","","","","has coordinates,has Fobs","267932","2021-08-04","04:03:17",""
"2243885","12.3319","0.0011","14.4082","0.0013","13.6155","0.0012","90","","96.4589","0.0016","90","","2403.9","0.4","93","2","93","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2-(2,6-Diisopropylbenzene)-<i>N</i>,<i>N</i>-diethyl-3,3-dimethyl-2-azaspiro[4.5]decan-1-amine","","- C27 H46 N2 -","- C27 H46 N2 -","- C108 H184 N8 -","4","1","ZL5021","Naumann, Roxanne A.; Ziller, Joseph W.; Liberman-Martin, Allegra L.","Crystal structure of 2-(2,6-diisopropylphenyl)-<i>N</i>,<i>N</i>-diethyl-3,3-dimethyl-2-azaspiro[4.5]decan-1-amine: a diethylamine adduct of a cyclic(alkyl)(amino)carbene (CAAC)","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007854","","","0.71073","MoKα","","0.0721","0.0482","","","0.1058","0.1207","","","","","","1.018","","","","has coordinates,has Fobs","267988","2021-08-07","04:30:27",""
"2243886","7.6918","0.0011","13.299","0.002","14.13","0.002","75.026","0.002","81.728","0.003","79.838","0.002","1367.1","0.3","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","Diethyl (2<i>E</i>,2'<i>E</i>)-3,3'-[1-(8-phenylisoquinolin-1-yl)-1<i>H</i>-indole-2,7-diyl]diacrylate","","- C33 H28 N2 O4 -","- C33 H28 N2 O4 -","- C66 H56 N4 O8 -","2","1","ZN2008","Zhang, Xue-Jun","Crystal structure and Hirshfeld analysis of diethyl (2<i>E</i>,2'<i>E</i>)-3,3'-[1-(8-phenylisoquinolin-1-yl)-1<i>H</i>-indole-2,7-diyl]diacrylate","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007829","","","0.71073","MoKα","","0.0596","0.0419","","","0.1041","0.1181","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","267989","2021-08-07","04:30:52",""
"2243887","19.259","0.0009","12.5734","0.0003","21.6767","0.0009","90","","115.861","0.005","90","","4723.4","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Tris(2,3,4,6,7,8,9,10-octahydropyrimido[1,2-<i>a</i>]azepin-1-ium) tri-μ~2~-iodido-bis[triiodidobismuth(III)]","","- C27 H51 Bi2 I9 N6 -","- C27 H51 Bi2 I9 N6 -","- C108 H204 Bi8 I36 N24 -","4","1","JQ2007","James, Zoe; Cai, Yunhe; Vaqueiro, Paz","Crystal structure of (C~9~H~17~N~2~)~3~[Bi~2~I~9~]","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007799","","","0.71073","MoKα","","0.0537","0.0359","","","0.0795","0.0858","","","","","","1.083","","","","has coordinates,has disorder,has Fobs","267990","2021-08-07","04:31:19",""
"2243888","17.436","0.002","7.2485","0.0007","20.595","0.002","90","","99.181","0.004","90","","2569.6","0.5","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","(3<i>Z</i>)-7-Methoxy-3-(2-phenylhydrazinylidene)-1-benzofuran-2(3<i>H</i>)-one","","- C15 H12 N2 O3 -","- C15 H12 N2 O3 -","- C120 H96 N16 O24 -","8","1","WM5614","Atioğlu, Zeliha; Akkurt, Mehmet; Askerova, Ulviyya F.; Mukhtarova, Sevinc H.; Askerov, Rizvan K.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of (3<i>Z</i>)-7-methoxy-3-(2-phenylhydrazinylidene)-1-benzofuran-2(3<i>H</i>)-one","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007891","","","0.71073","MoKα","","0.1274","0.0733","","","0.1347","0.1515","","","","","","1.008","","","","has coordinates,has Fobs","267991","2021-08-07","04:31:42",""
"2243889","10.0991","0.0018","7.7277","0.0014","45.979","0.008","90","","90","","90","","3588.3","1.1","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","(<i>E</i>)-1-(4-Chlorophenyl)-<i>N</i>-(4-ferrocenylphenyl)methanimine","","- C23 H18 Cl Fe N -","- C23 H18 Cl Fe N -","- C184 H144 Cl8 Fe8 N8 -","8","1","ZL5016","Sghyar, Riham; Moussaoui, Oussama; Sebbar, Nada Kheira; Ait Elmachkouri, Younesse; Irrou, Ezaddine; Hökelek, Tuncer; Mague, Joel T.; Bentama, Abdesslam; El hadrami, El Mestafa","Crystal structure and Hirshfeld surface analysis study of (<i>E</i>)-1-(4-chlorophenyl)-<i>N</i>-(4-ferrocenylphenyl)methanimine","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008033","","","0.71073","MoKα","","0.0921","0.0626","","","0.1112","0.1183","","","","","","1.165","","","","has coordinates,has disorder,has Fobs","268021","2021-08-11","02:14:19",""
"2243890","8.3876","0.0013","8.3876","0.0013","30.048","0.007","90","","90","","120","","1830.7","0.6","90","2","90","2","","","","","","","","5","R 3 c :H","R 3 -2""c","161","Sodium lithium sulfate hexahydrate","Lithium trisodium bis(sulfate) hexahydrate","","- H12 Li Na3 O14 S2 -","- H12 Li Na3 O14 S2 -","- H72 Li6 Na18 O84 S12 -","6","0.333333","RU2076","Schmidt, Horst; Paschke, Iris; Voigt, Wolfgang","LiNa~3~(SO~4~)~2~·6H~2~O: a lithium double salt causing trouble in the industrial conversion of Li~2~SO~4~ into LiOH","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008057","","","0.71073","MoKα","","0.0131","0.0131","","","0.036","0.036","","","","","","1.144","","","","has coordinates,has Fobs","268022","2021-08-11","02:14:52",""
"2243891","8.4006","0.0019","8.4006","0.0019","30.111","0.009","90","","90","","120","","1840.2","0.8","180","","180","2","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","Sodium-Lithium-Sulfate-Hexahydrate","","- H12 Li Na3 O14 S2 -","- H12 Li Na3 O14 S2 -","- H72 Li6 Na18 O84 S12 -","6","0.333333","RU2076","Schmidt, Horst; Paschke, Iris; Voigt, Wolfgang","LiNa~3~(SO~4~)~2~·6H~2~O: a lithium double salt causing trouble in the industrial conversion of Li~2~SO~4~ into LiOH","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008057","","","0.71073","MoKα","","0.0214","0.0214","","","0.0534","0.0534","","","","","","1.176","","","","has coordinates,has Fobs","268022","2021-08-11","02:14:53",""
"2243892","8.426","0.002","8.426","0.002","30.197","0.004","90","","90","","120","","1856.7","0.7","260","2","260","2","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","Sodium-Lithium-Sulfate-Hexahydrate","","- H12 Li Na3 O14 S2 -","- H12 Li Na3 O14 S2 -","- H72 Li6 Na18 O84 S12 -","6","0.333333","RU2076","Schmidt, Horst; Paschke, Iris; Voigt, Wolfgang","LiNa~3~(SO~4~)~2~·6H~2~O: a lithium double salt causing trouble in the industrial conversion of Li~2~SO~4~ into LiOH","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008057","","","0.71073","MoKα","","0.0174","0.0168","","","0.042","0.0426","","","","","","1.132","","","","has coordinates,has Fobs","268022","2021-08-11","02:14:53",""
"2243893","8.4337","0.0017","8.4337","0.0017","30.235","0.006","90","","90","","120","","1862.4","0.6","273","2","273","2","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","Sodium-Lithium-Sulfate-Hexahydrate","","- H12 Li Na3 O14 S2 -","- H12 Li Na3 O14 S2 -","- H72 Li6 Na18 O84 S12 -","6","0.333333","RU2076","Schmidt, Horst; Paschke, Iris; Voigt, Wolfgang","LiNa~3~(SO~4~)~2~·6H~2~O: a lithium double salt causing trouble in the industrial conversion of Li~2~SO~4~ into LiOH","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008057","","","0.71073","MoKα","","0.0198","0.0188","","","0.046","0.0528","","","","","","1.277","","","","has coordinates,has Fobs","268022","2021-08-11","02:14:53",""
"2243894","8.457","0.007","8.457","0.007","30.33","0.03","90","","90","","120","","1879","3","293","2","293","2","","","","","","","","5","R 3 c :H","R 3 -2""c","161","","","","- H12 Li Na3 O14 S2 -","- H12 Li Na3 O14 S2 -","- H72 Li6 Na18 O84 S12 -","6","0.333333","RU2076","Schmidt, Horst; Paschke, Iris; Voigt, Wolfgang","LiNa~3~(SO~4~)~2~·6H~2~O: a lithium double salt causing trouble in the industrial conversion of Li~2~SO~4~ into LiOH","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008057","","","0.71073","MoKα","","0.04","0.0378","","","0.0996","0.1052","","","","","","1.113","","","","has coordinates,has Fobs","268022","2021-08-11","02:14:53",""
"2243895","9.1719","0.0005","11.7493","0.0007","12.6049","0.0007","113.083","0.002","99.148","0.002","99.38","0.002","1195.14","0.12","170","2","170","2","","","","","","","","5","P -1","-P 1","2","CpMo(CO)2(PPh3)(COEt)","Dicarbonyl(η^5^-cyclopentadienyl)propionyl(triphenylphosphane-κ<i>P</i>)molybdenum(II)","","- C28 H25 Mo O3 P -","- C28 H25 Mo O3 P -","- C56 H50 Mo2 O6 P2 -","2","1","JQ2008","Whited, Matthew T.; Ball, Margaret A.; Block, Alison; Brewster, Benjamin A.; Ferrer, LouLou; Jin-Lee, Helen J.; King, Colby J.; North, Jamie D.; Shelton, Inger L.; Wilson, David G.","Crystal structures of phosphine-supported (η^5^-cyclopentadienyl)molybdenum(II) propionyl complexes","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008008","","","0.71073","MoKα","","0.0201","0.0189","","","0.05","0.0509","","","","","","1.072","","","","has coordinates,has Fobs","268023","2021-08-11","02:15:47",""
"2243896","11.7991","0.0004","18.6907","0.0008","22.4744","0.0008","90","","97.256","0.002","90","","4916.7","0.3","170","2","170","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","CpMo(CO)2(P(4-FPh)3(COEt)","Dicarbonyl(η^5^-cyclopentadienyl)propionyl[tris(4-fluorophenyl)phosphane-κ<i>P</i>]molybdenum(II)","","- C28 H22 F3 Mo O3 P -","- C28 H22 F3 Mo O3 P -","- C224 H176 F24 Mo8 O24 P8 -","8","2","JQ2008","Whited, Matthew T.; Ball, Margaret A.; Block, Alison; Brewster, Benjamin A.; Ferrer, LouLou; Jin-Lee, Helen J.; King, Colby J.; North, Jamie D.; Shelton, Inger L.; Wilson, David G.","Crystal structures of phosphine-supported (η^5^-cyclopentadienyl)molybdenum(II) propionyl complexes","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008008","","","0.71073","MoKα","","0.0386","0.0292","","","0.0605","0.0633","","","","","","1.068","","","","has coordinates,has Fobs","268023","2021-08-11","02:15:47",""
"2243897","10.5308","0.0006","12.1305","0.0007","13.6154","0.0008","97.66","0.002","104.759","0.002","107.081","0.002","1566.43","0.16","170","2","170","2","","","","","","","","6","P -1","-P 1","2","CpMo(CO)2(P(4-MeOPh)3)(COEt)","Dicarbonyl(η^5^-cyclopentadienyl)propionyl[tris(4-methoxyphenyl)phosphane-κ<i>P</i>]molybdenum(II) dichloromethane solvate","","- C32 H33 Cl2 Mo O6 P -","- C32 H33 Cl2 Mo O6 P -","- C64 H66 Cl4 Mo2 O12 P2 -","2","1","JQ2008","Whited, Matthew T.; Ball, Margaret A.; Block, Alison; Brewster, Benjamin A.; Ferrer, LouLou; Jin-Lee, Helen J.; King, Colby J.; North, Jamie D.; Shelton, Inger L.; Wilson, David G.","Crystal structures of phosphine-supported (η^5^-cyclopentadienyl)molybdenum(II) propionyl complexes","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008008","","","0.71073","MoKα","","0.0218","0.0202","","","0.0529","0.0538","","","","","","1.061","","","","has coordinates,has disorder,has Fobs","268023","2021-08-11","02:15:48",""
"2243898","9.662","0.001","27.01","0.003","7.4782","0.0008","90","","111.571","0.002","90","","1814.9","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(<i>Z</i>)-2-Amino-4-(2,6-dichlorophenyl)-5-(1-hydroxyethylidene)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile","","- C20 H15 Cl2 N3 O2 -","- C20 H15 Cl2 N3 O2 -","- C80 H60 Cl8 N12 O8 -","4","1","YZ2010","Naghiyev, Farid N.; Pavlova, Anastasiya V.; Khrustalev, Victor N.; Akkurt, Mehmet; Khalilov, Ali N.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.","Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-2-amino-4-(2,6-dichlorophenyl)-5-(1-hydroxyethylidene)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021007994","","","0.71073","MoKα","","0.1039","0.0533","","","0.1037","0.1259","","","","","","1.014","","","","has coordinates,has Fobs","268024","2021-08-11","02:16:22",""
"2243899","7.0501","0.0003","10.0314","0.0005","19.5058","0.0009","101.023","0.001","90.468","0.001","97.233","0.001","1342.53","0.11","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","μ-Aqua-1:2κ^2^<i>O</i>:<i>O</i>-heptaaqua-1κ^3^<i>O</i>,2κ^2^<i>O</i>,3κ^2^<i>O</i>-bis(μ-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olato)-1:2κ^2^<i>O</i>^2^:<i>N</i>^1^;2:3κ^2^<i>N</i>^1^:<i>O</i>^2^-bis(4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-olato)-1κ<i>O</i>^2^,3κ<i>O</i>^2^-2-cadmium-1,3-disodium","","- C12 H24 Cd N12 Na2 O20 -","- C12 H24 Cd N12 Na2 O20 -","- C24 H48 Cd2 N24 Na4 O40 -","2","1","JY2009","Divya, R.; Bijini, B. R.; Dhanya, V. S.; Babu, K. Rajendra; Sithambaresan, M.","Synthesis and crystal structure of a heterobimetallic cadmium‒sodium complex of 1,3,5-triazine-2,4,6-trione, [CdNa~2~(C~3~H~2~N~3~O~3~)~4~(H~2~O)~8~]","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008148","","","0.71073","MoKα","","0.028","0.0243","","","0.0614","0.0633","","","","","","1.2","","","","has coordinates,has Fobs","268120","2021-08-18","02:11:25",""
"2243900","9.0064","0.0009","9.234","0.0008","9.8426","0.0009","93.859","0.003","105.571","0.004","99.483","0.005","772.37","0.13","293.15","","293.15","","","","","","","","","5","P -1","-P 1","2","","Poly[[diaqua{μ~6~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] 1.6-hydrate]","","- C12 H14.2 Co2 N O11.6 -","- C12 H11 Co2 N O11.6 -","- C24 H22 Co4 N2 O23.2 -","2","1","WM5615","Ma, Jie; Zhang, Wen-Zhi; Liu, Yong; Yi, Wen-Tao","Synthesis, crystal structure and magnetic properties of poly[[diaqua{μ~6~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] 1.6-hydrate]","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008355","","","0.71073","MoKα","","0.0432","0.035","","","0.0793","0.0839","","","","","","1.039","","","","has coordinates","268121","2021-08-18","02:11:55",""
"2243901","10.6719","0.0005","11.8089","0.0004","14.0901","0.0007","105.697","0.004","94.026","0.004","104.815","0.004","1633.99","0.14","294","","294","","","","","","","","","6","P -1","-P 1","2","","Bis[<i>cis</i>-diaquabis(phenanthroline)cobalt(II)] bis(citrato)germanate(IV) dinitrate","","- C60 H50 Co2 Ge N10 O24 -","- C60 H50 Co2 Ge N10 O24 -","- C60 H50 Co2 Ge N10 O24 -","1","0.5","ZL5018","Buchko, Olha; Dyakonenko, Viktoriya; Martsinko, Elena; Chebanenko, Elena","Crystal structure of bis[<i>cis</i>-diaquabis(phenanthroline)cobalt(II)] bis(citrato)germanate(IV) dinitrate","Acta Crystallographica Section E","2021","77","9","","","10.1107/S205698902100846X","","x-ray","0.71073","MoKα","","0.0917","0.0683","","","0.1711","0.1915","","","","","","0.981","","","","has coordinates,has disorder,has Fobs","268158","2021-08-21","01:57:30",""
"2243902","9.7653","0.0015","11.725","0.002","11.8191","0.0015","64.882","0.005","71.276","0.007","86.692","0.008","1155.6","0.3","293.15","","293.15","","","","","","","","","5","P -1","-P 1","2","","<i>catena</i>-Poly[[hexaaqua{μ~3~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate]","","- C12 H29 Co2 N O19 -","- C12 H29 Co2 N O19 -","- C24 H58 Co4 N2 O38 -","2","1","CQ2045","Ma, Jie; Zhang, Wen-Zhi; Xiong, Jie; Yan, Chun-Yan","Synthesis and crystal structure of <i>catena</i>-poly[[hexaaqua{μ~3~-2-[bis(carboxylatomethyl)amino]terephthalato}dicobalt(II)] pentahydrate] containing water tapes and pentamers","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008343","","x-ray","0.71073","MoKα","","0.0307","0.0268","","","0.0673","0.0685","","","","","","1.018","","","","has coordinates,has disorder,has Fobs","268159","2021-08-21","01:57:53",""
"2243903","14.9122","0.001","17.641","0.0009","4.9878","0.0003","90","","90","","90","","1312.12","0.14","170","","170","","","","","","","","","4","P n m a","-P 2ac 2n","62","","4-Chloro-1<i>H</i>-pyrazole","","- C3 H3 Cl N2 -","- C3 H3 Cl N2 -","- C36 H36 Cl12 N24 -","12","1.5","ZL5013","Rue, Kelly; Raptis, Raphael G.","Low-temperature crystal structure of 4-chloro-1<i>H</i>-pyrazole","Acta Crystallographica Section E","2021","77","9","1","0","10.1107/S2056989021008604","","","0.71073","MoKα","","0.0427","0.0327","","","0.0835","0.0919","","","","","","1.062","","","","has coordinates,has Fobs","268200","2021-08-25","02:10:06",""
"2243904","16.2689","0.0006","12.8086","0.0007","4.9983","0.0002","90","","90","","90","","1041.55","0.08","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","<i>N</i>-(Pyridine-2-carbonyl)pyridine-2-carboxamide","","- C12 H9 N3 O2 -","- C12 H9 N3 O2 -","- C48 H36 N12 O8 -","4","1","VM2252","Xu, Xiaowen; Hoogenboom, Richard; Van Hecke, Kristof","Crystal structures of three <i>N</i>-(pyridine-2-carbonyl)pyridine-2-carboxamides as potential ligands for supramolecular chemistry","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008562","","x-ray","1.54184","CuKα","","0.0656","0.0597","","","0.159","0.17","","","","","","1.071","","","","has coordinates","268201","2021-08-25","02:10:52",""
"2243905","16.6058","0.001","12.9096","0.0007","4.9153","0.0003","90","","90","","90","","1053.71","0.11","100","2","100","2","","","","","","","","5","P n a 21","P 2c -2n","33","","<i>N</i>-(3-Fluoropyridine-2-carbonyl)pyridine-2-carboxamide","","- C12 H8 F N3 O2 -","- C12 H8 F N3 O2 -","- C48 H32 F4 N12 O8 -","4","1","VM2252","Xu, Xiaowen; Hoogenboom, Richard; Van Hecke, Kristof","Crystal structures of three <i>N</i>-(pyridine-2-carbonyl)pyridine-2-carboxamides as potential ligands for supramolecular chemistry","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008562","","x-ray","1.54184","CuKα","","0.0642","0.0545","","","0.1401","0.1518","","","","","","1.034","","","","has coordinates,has disorder","268201","2021-08-25","02:10:52",""
"2243906","6.7062","0.0003","14.119","0.0005","11.2074","0.0005","90","","97.14","0.004","90","","1052.94","0.08","100","2","100","2","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","3-Fluoro-<i>N</i>-(3-fluoropyridine-2-carbonyl)pyridine-2-carboxamide","","- C12 H7 F2 N3 O2 -","- C12 H7 F2 N3 O2 -","- C48 H28 F8 N12 O8 -","4","0.5","VM2252","Xu, Xiaowen; Hoogenboom, Richard; Van Hecke, Kristof","Crystal structures of three <i>N</i>-(pyridine-2-carbonyl)pyridine-2-carboxamides as potential ligands for supramolecular chemistry","Acta Crystallographica Section E","2021","77","9","","","10.1107/S2056989021008562","","x-ray","1.54184","CuKα","","0.0712","0.0553","","","0.1447","0.1612","","","","","","1.039","","","","has coordinates","268201","2021-08-25","02:10:52",""
"2243907","5.5366","0.0003","17.9208","0.0008","16.2085","0.0008","90","","99.173","0.002","90","","1587.65","0.14","296","2","296","2","","","","","","","","5","P 1 21 1","P 2yb","4","","(<i>E</i>)-1-[2,2-Dichloro-1-(4-methylphenyl)ethenyl]-2-(4-methoxyphenyl)diazene","","- C16 H14 Cl2 N2 O -","- C16 H14 Cl2 N2 O -","- C64 H56 Cl8 N8 O4 -","4","2","ZN2009","Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Qacar, Ayten M.; Askerov, Rizvan K.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[2,2-dichloro-1-(4-methylphenyl)ethenyl]-2-(4-methoxyphenyl)diazene","Acta Crystallographica Section E","2021","77","9","965","970","10.1107/S2056989021008756","","","0.71073","MoKα","","0.1113","0.0594","","","0.1202","0.1449","","","","","","1.01","","","","has coordinates,has Fobs","268277","2021-08-28","02:08:33",""
"2243908","12.396","0.003","6.528","0.0007","20.758","0.003","90","","104.39","0.02","90","","1627.1","0.5","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(<i>E</i>)-4-({2,2-Dichloro-1-[4-(dimethylamino)phenyl]ethenyl}diazenyl)benzonitrile","","- C17 H14 Cl2 N4 -","- C17 H14 Cl2 N4 -","- C68 H56 Cl8 N16 -","4","1","VM2253","Shikhaliyev, Namiq Q.; Atioğlu, Zeliha; Akkurt, Mehmet; Suleymanova, Gulnar T.; Babayeva, Gulnare V.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-4-({2,2-dichloro-1-[4-(dimethylamino)phenyl]ethenyl}diazenyl)benzonitrile","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009154","","","0.79475","synchrotron","","0.0561","0.0403","","","0.101","0.1097","","","","","","1.06","","","","has coordinates,has Fobs","269045","2021-09-08","02:04:53",""
"2243909","5.5587","0.0009","8.6673","0.0013","8.7649","0.0012","105.654","0.012","98.56","0.013","90.784","0.013","401.45","0.11","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","6-Nitroquinazolin-4(3<i>H</i>)-one","","- C8 H5 N3 O3 -","- C8 H5 N3 O3 -","- C16 H10 N6 O6 -","2","1","","Turgunov, Kambarali; Ziyadullaev, Mirjalol; Khoshimov, Farkhod; Karimov, Rikhsiboy; Elmuradov, Burkhon","Crystal structures of 6-nitroquinazolin-4(3<i>H</i>)-one, 6-aminoquinazolin-4(3<i>H</i>)-one and 4-aminoquinazoline hemihydrochloride dihydrate","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021008823","","x-ray","1.54184","CuKα","","0.0645","0.0469","","","0.125","0.1453","","","","","","1.022","","","","has coordinates,has Fobs","269046","2021-09-08","02:06:02",""
"2243910","13.4535","0.0005","4.951","0.0002","21.6188","0.0008","90","","90","","90","","1439.99","0.1","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","6-Aminoquinazolin-4(3<i>H</i>)-one","","- C8 H7 N3 O -","- C8 H7 N3 O -","- C64 H56 N24 O8 -","8","2","","Turgunov, Kambarali; Ziyadullaev, Mirjalol; Khoshimov, Farkhod; Karimov, Rikhsiboy; Elmuradov, Burkhon","Crystal structures of 6-nitroquinazolin-4(3<i>H</i>)-one, 6-aminoquinazolin-4(3<i>H</i>)-one and 4-aminoquinazoline hemihydrochloride dihydrate","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021008823","","x-ray","1.54184","CuKα","","0.048","0.036","","","0.0885","0.0976","","","","","","1.022","","","","has coordinates,has Fobs","269046","2021-09-08","02:06:05",""
"2243911","14.3512","0.0012","7.5867","0.0006","16.2282","0.0009","90","","93.544","0.007","90","","1763.5","0.2","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","bis(Hemi-4-aminoquinazoline)chloride dihydrate","4-Aminoquinazolin-1-ium chloride‒4-aminoquinazoline‒water (1/1/2)","","- C16 H19 Cl N6 O2 -","- C16 H19 Cl N6 O2 -","- C64 H76 Cl4 N24 O8 -","4","1","","Turgunov, Kambarali; Ziyadullaev, Mirjalol; Khoshimov, Farkhod; Karimov, Rikhsiboy; Elmuradov, Burkhon","Crystal structures of 6-nitroquinazolin-4(3<i>H</i>)-one, 6-aminoquinazolin-4(3<i>H</i>)-one and 4-aminoquinazoline hemihydrochloride dihydrate","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021008823","","x-ray","1.54184","CuKα","","0.0931","0.0541","","","0.1258","0.1505","","","","","","1.005","","","","has coordinates,has Fobs","269046","2021-09-08","02:06:15",""
"2243912","11.0631","0.0001","9.7215","0.0001","21.9271","0.0003","90","","96.746","0.001","90","","2341.93","0.05","95","2","95","2","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","[Amino({6-[(4-{[amino(iminiumyl)methyl]amino}phenyl)carbonyloxy]naphthalen-2-yl})methylidene]azanium bis(methanesulfonate)","","- C21 H25 N5 O8 S2 -","- C21 H25 N5 O8 S2 -","- C84 H100 N20 O32 S8 -","4","1","TX2042","Fujii, Isao","Crystal structure of nafamostat dimesylate","Acta Crystallographica Section E","2021","77","10","999","1002","10.1107/S2056989021009245","","x-ray","1.54184","CuKα","","0.0575","0.0545","","","0.1249","0.1259","","","","","","1.07","","","","has coordinates,has Fobs","271921","2022-01-06","23:33:22",""
"2243913","8.643","0.0015","9.9526","0.0016","10.0677","0.0018","79.039","0.006","70.124","0.006","68.366","0.005","755","0.2","297","2","297","2","","","","","","","","3","P -1","-P 1","2","","(<i>E</i>)-1-(4-Methoxyphenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one","","- C19 H16 O3 -","- C19 H16 O3 -","- C38 H32 O6 -","2","1","ZL5017","Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009312","","","0.71073","MoKα","","0.0935","0.0533","","","0.1317","0.1623","","","","","","1.011","","","","has coordinates,has Fobs","269102","2021-09-11","02:08:50",""
"2243914","15.7724","0.0012","17.6042","0.0015","9.3589","0.0009","90","","114.259","0.003","90","","2369.1","0.4","297","2","297","2","","","","","","","","5","C 1 c 1","C -2yc","9","","(<i>RS</i>)-5-(4-Methoxyphenyl)-1-(4-phenythiazol-2-yl)-3-(4-(prop-2-ynyloxy)phenyl)-4,5-dihydro-1<i>H</i>-pyrazole","","- C28 H23 N3 O2 S -","- C28 H23 N3 O2 S -","- C112 H92 N12 O8 S4 -","4","1","ZL5017","Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009312","","","0.71073","MoKα","","0.0673","0.0404","","","0.0905","0.1031","","","","","","1.046","","","","has coordinates,has Fobs","269102","2021-09-11","02:08:51",""
"2243915","16.5634","0.0017","17.725","0.0019","9.4032","0.0011","90","","116.401","0.003","90","","2472.7","0.5","297","2","297","2","","","","","","","","5","C 1 c 1","C -2yc","9","","(<i>RS</i>)-5-(4-Methoxyphenyl)-1-[4-(4-methylphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole","","- C29 H25 N3 O2 S -","- C29 H25 N3 O2 S -","- C116 H100 N12 O8 S4 -","4","1","ZL5017","Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher","Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009312","","","0.71073","MoKα","","0.0733","0.0418","","","0.1004","0.1214","","","","","","1.077","","","","has coordinates,has Fobs","269102","2021-09-11","02:08:51",""
"2243916","31.676","0.002","44.806","0.003","12.6056","0.0008","90","","90","","90","","17891","2","100","2","100","2","","","","","","","","6","F d d 2","F 2 -2d","43","","Hexa-μ-acetato-(μ-<i>N</i>,2-dioxodobenzene-1-carboximidato)fluorido-μ~3~-oxido-tripyridinetetrairon(III)–pyridine–water (1/1/0.24)","","- C73 H79.94 F2 Fe8 N9 O32.47 -","- C73 H79.944 F2 Fe8 N9 O32.472 -","- C584 H639.552 F16 Fe64 N72 O259.776 -","8","0.5","ZL5012","Ward, Cassandra L.; Allen, Matthew J.; Lutter, Jacob C.","Hexa-μ-acetato-chlorido(μ-<i>N</i>,2-dioxodobenzene-1-carboximidato)-μ~3~-oxido-tetrairon(III)–water (1/1) and hexa-μ-acetato-(μ-<i>N</i>,2-dioxodobenzene-1-carboximidato)fluorido-μ~3~-oxido-tripyridinetetrairon(III)–pyridine–water (1/1/0.24)","Acta Crystallographica Section E","2021","77","10","1003","1009","10.1107/S2056989021009208","","","0.71073","MoKα","","0.0547","0.0385","","","0.0831","0.0902","","","","","","1.045","","","","has coordinates,has disorder","271922","2022-01-06","23:33:37",""
"2243917","11.846","0.0006","15.5041","0.0007","12.6425","0.0006","90","","115.449","0.001","90","","2096.64","0.17","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","Hexa-μ-acetato-chlorido(μ-<i>N</i>,2-dioxodobenzene-1-carboximidato)-μ~3~-oxido-tetrairon(III)–water (1/1)","","- C34 H39 Cl Fe4 N4 O17 -","- C34 H39 Cl Fe4 N4 O17 -","- C68 H78 Cl2 Fe8 N8 O34 -","2","1","","Ward, Cassandra L.; Allen, Matthew J.; Lutter, Jacob C.","Hexa-μ-acetato-chlorido(μ-<i>N</i>,2-dioxodobenzene-1-carboximidato)-μ~3~-oxido-tetrairon(III)–water (1/1) and hexa-μ-acetato-(μ-<i>N</i>,2-dioxodobenzene-1-carboximidato)fluorido-μ~3~-oxido-tripyridinetetrairon(III)–pyridine–water (1/1/0.24)","Acta Crystallographica Section E","2021","77","10","1003","1009","10.1107/S2056989021009208","","","0.71073","MoKα","","0.0397","0.0327","","","0.0688","0.0713","","","","","","1.059","","","","has coordinates,has disorder","271922","2022-01-06","23:33:37",""
"2243918","11.429","0.0002","11.429","0.0002","15.5815","0.0002","90","","90","","120","","1762.61","0.05","293","2","293","2","","","","","","","","7","P -3 c 1","-P 3 2""c","165","","(Δ/Λ)-Tris(ethylenediamine)cobalt(III) trichloride hemi(hexaaquasodium chloride)","","- C12 H60 Cl7 Co2 N12 Na O6 -","- C12 H60 Cl7 Co2 N12 Na O6 -","- C24 H120 Cl14 Co4 N24 Na2 O12 -","2","0.166667","HB7980","Conrad-Marut, Linden H.; Reinheimer, Eric W.; Johnson, Adam R.","Synthesis and structure determination of racemic (Δ/Λ)-tris(ethylenediamine)cobalt(III) trichloride hemi(hexaaquasodium chloride)","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009336","","x-ray","0.71073","MoKα","","0.0311","0.0266","","","0.0704","0.0724","","","","","","1.06","","","","has coordinates,has Fobs","280578","2023-01-25","08:34:37",""
"2243919","21.1079","0.0009","14.0026","0.0006","19.4346","0.0008","90","","109.342","0.001","90","","5420","0.4","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Tetrakis(1,3-dimethylimidazolium-2-ylidene)palladium(II) hexadecacarbonyltetrarhenium diethyl ether disolvate","","- C44 H52 N8 O18 Pd Re4 -","- C44 H52 N8 O18 Pd Re4 -","- C176 H208 N32 O72 Pd4 Re16 -","4","0.5","TX2041","Shapovalov, Sergey; Tikhonova, Olga; Skabitsky, Ivan","Crystal structure of the new palladium complexes tetrakis(1,3-dimethylimidazolium-2-ylidene)palladium(II) hexadecacarbonyltetrarhenium diethyl ether disolvate and octa-μ-carbonyl-dicarbonyltetrakis(triphenylphosphane)palladiumdirhenium (unknown solvate)","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009270","","","0.71073","MoKα","","0.0434","0.028","","","0.0598","0.0651","","","","","","1.058","","","","has coordinates,has disorder,has Fobs","269149","2021-09-15","01:49:58",""
"2243920","12.9278","0.0004","13.5132","0.0005","14.1184","0.0005","105.983","0.001","108.51","0.001","106.129","0.001","2060.1","0.13","100","","100","","","","","","","","","6","P -1","-P 1","2","","Octa-μ-carbonyl-dicarbonyltetrakis(triphenylphosphane)palladiumdirhenium","","- C82 H60 O10 P4 Pd4 Re2 -","- C82 H60 O10 P4 Pd4 Re2 -","- C82 H60 O10 P4 Pd4 Re2 -","1","0.5","TX2041","Shapovalov, Sergey; Tikhonova, Olga; Skabitsky, Ivan","Crystal structure of the new palladium complexes tetrakis(1,3-dimethylimidazolium-2-ylidene)palladium(II) hexadecacarbonyltetrarhenium diethyl ether disolvate and octa-μ-carbonyl-dicarbonyltetrakis(triphenylphosphane)palladiumdirhenium (unknown solvate)","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009270","","","0.71073","MoKα","","0.0203","0.0179","","","0.0417","0.0423","","","","","","1.104","","","","has coordinates,has Fobs","269149","2021-09-15","01:49:59",""
"2243921","8.853","0.0005","9.0592","0.0006","9.6621","0.0006","67.806","0.002","62.887","0.002","68.58","0.002","620.88","0.07","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Poly[μ~3~-aqua-hexa-μ~2~-aqua-tetra-μ-cyanurato-tetralithium]","","- C12 H22 Li4 N12 O19 -","- C12 H22 Li4 N12 O19 -","- C12 H22 Li4 N12 O19 -","1","0.5","CQ2044","Ponnuvel, Anjapuli; Kala, Arumugam Pillai; Nagaraja, Karachalacherevu Seetharamiah; Karnan, Chandran","Polymeric coordination complex of lithium(I) with aqua and cyanurate ligands","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009324","","","0.71073","MoKα","","0.0443","0.0391","","","0.1097","0.1152","","","","","","1.14","","","","has coordinates,has disorder,has Fobs","269150","2021-09-15","01:50:19",""
"2243922","15.6595","0.0009","13.1466","0.0014","7.6834","0.0015","90","","93.146","0.009","90","","1579.4","0.4","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","9,9-Diethylfluorene-2,4,7-tricarbaldehyde","","- C20 H18 O3 -","- C20 H18 O3 -","- C80 H72 O12 -","4","1","ZQ2265","Seidel, Pierre; Schwarzer, Anke; Mazik, Monika","Crystal structure of 9,9-diethyl-9<i>H</i>-fluorene-2,4,7-tricarbaldehyde","Acta Crystallographica Section E","2021","77","10","1","0","10.1107/S2056989021009464","","","0.71073","MoKα","","0.0896","0.0469","","","0.1117","0.1267","","","","","","0.933","","","","has coordinates,has Fobs","269204","2021-09-18","02:06:17",""
"2243923","13.7143","0.0002","13.7143","","16.1312","0.0002","90","","90","","120","","2627.51","0.05","100","2","100","2","","","","","","","","7","R -3 :H","-R 3","148","","Hexakis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)iron(III) μ-chlorido-bis(trichloridocadmium)","","- C18 H42 Cd2 Cl7 Fe N6 O6 -","- C18 H42 Cd2 Cl7 Fe N6 O6 -","- C54 H126 Cd6 Cl21 Fe3 N18 O18 -","3","0.166667","CQ2046","Vassilyeva, Olga Yu.; Kokozay, Vladimir N.; Petrusenko, Svitlana; Sobolev, Alexandre N.","Crystal structure of hexakis(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)iron(III) μ-chlorido-bis(trichloridocadmium)","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009580","","","1.54178","CuKα","","0.0221","0.0196","","","0.0555","0.0574","","","","","","1.002","","","","has coordinates,has Fobs","269241","2021-09-22","01:59:55",""
"2243924","5.2353","0.0002","13.5065","0.0005","14.3158","0.0005","98.045","0.003","98.327","0.003","91.255","0.003","990.83","0.06","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","1-Nonyl-3-phenylquinoxalin-2-one","","- C23 H28 N2 O -","- C23 H28 N2 O -","- C46 H56 N4 O2 -","2","1","DJ2034","Abad, Nadeem; Chkirate, Karim; Al-Ostoot, Fares Hezam; Van Meervelt, Luc; Lahmidi, Sanae; Ferfra, Souad; Ramli, Youssef; Essassi, El Mokhtar","Crystal structure, Hirshfeld surface analysis and density functional theory study of 1-nonyl-3-phenylquinoxalin-2-one","Acta Crystallographica Section E","2021","77","10","1037","1042","10.1107/S2056989021009737","","x-ray","0.71073","MoKα","","0.0923","0.07","","","0.2178","0.2402","","","","","","1.051","","","","has coordinates,has disorder,has Fobs","271919","2022-01-06","23:33:08",""
"2243925","15.0134","0.0006","8.1336","0.0003","18.2841","0.0006","90","","104.307","0.002","90","","2163.48","0.14","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,2,2-Trichloro-<i>N</i>,<i>N</i>-bis{[(1<i>RS</i>,4<i>SR</i>)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide","","- C24 H18 Cl3 N O3 -","- C24 H18 Cl3 N O3 -","- C96 H72 Cl12 N4 O12 -","4","1","YK2156","Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of 2,2,2-trichloro-<i>N</i>,<i>N</i>-bis{[(1<i>RS</i>,4<i>SR</i>)-1,4-dihydro-1,4-epoxynaphthalen-1-yl]methyl}acetamide","Acta Crystallographica Section E","2021","77","10","1048","1053","10.1107/S2056989021009907","","","0.71073","MoKα","","0.0646","0.0412","","","0.1046","0.1179","","","","","","1.013","","","","has coordinates,has Fobs","271920","2022-01-06","23:33:15",""
"2243926","11.6553","0.0005","13.6846","0.0007","16.1109","0.0006","96.842","0.004","105.959","0.003","111.907","0.004","2220.3","0.2","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>'-bis{[2-methoxy-<i>N</i>,<i>N</i>-bis(quinolin-2-ylmethyl)ethanamine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>]manganese(II)} bis(tetraphenylborate) dichloromethane 1.45-solvate","","- C99.45 H94.9 B2 Cl2.9 Mn2 N6 O6 -","- C99.452 H94.904 B2 Cl2.904 Mn2 N6 O6 -","- C99.452 H94.904 B2 Cl2.904 Mn2 N6 O6 -","1","0.5","ZL5024","Frey, Steven T.; Ballot, Jasper G.; Hands, Allison; Cirka, Haley A.; Rinaolo, Katheryn C.; Phalkun, Nich N.; Kaur, Manpreet; Jasinski, Jerry P.","Geometrical variations of two manganese(II) complexes with closely related quinoline-based tripodal ligands","Acta Crystallographica Section E","2021","77","10","982","988","10.1107/S2056989021009786","","","0.71073","MoKα","","0.0838","0.0535","","","0.1251","0.1448","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","271923","2022-01-06","23:33:48",""
"2243927","10.3504","0.0003","17.4824","0.0005","23.9618","0.0009","90","","96.222","0.003","90","","4310.3","0.2","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Acetato-κ<i>O</i>)[2-hydroxy-<i>N</i>,<i>N</i>-bis(quinolin-2-ylmethyl)ethanamine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>](methanol-κ<i>O</i>)manganese(II) tetraphenylborate methanol monosolvate","","- C50 H52 B Mn N3 O5 -","- C50 H52 B Mn N3 O5 -","- C200 H208 B4 Mn4 N12 O20 -","4","1","","Frey, Steven T.; Ballot, Jasper G.; Hands, Allison; Cirka, Haley A.; Rinaolo, Katheryn C.; Phalkun, Nich N.; Kaur, Manpreet; Jasinski, Jerry P.","Geometrical variations of two manganese(II) complexes with closely related quinoline-based tripodal ligands","Acta Crystallographica Section E","2021","77","10","982","988","10.1107/S2056989021009786","","","0.71073","MoKα","","0.0832","0.0542","","","0.1278","0.1485","","","","","","1.042","","","","has coordinates,has disorder,has Fobs","271923","2022-01-06","23:33:48",""
"2243928","14.3158","0.0006","8.3972","0.0003","13.0871","0.0004","90","","108.04","0.004","90","","1495.9","0.1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","5-Cyclopropyl-<i>N</i>-(2-hydroxyethyl)-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide","","- C15 H18 N4 O2 -","- C15 H18 N4 O2 -","- C60 H72 N16 O8 -","4","1","HB7983","Pokhodylo, Nazariy T.; Slyvka, Yurii; Pavlyuk, Volodymyr","Synthesis, crystal structure and Hirshfeld surface analysis of 5-cyclopropyl-<i>N</i>-(2-hydroxyethyl)-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazole-4-carboxamide","Acta Crystallographica Section E","2021","77","10","","","10.1107/S2056989021009774","","","0.71073","MoKα","","0.0904","0.0468","","","0.0892","0.0991","","","","","","1.05","","","","has coordinates,has Fobs","269362","2021-09-29","02:19:00",""
"2243929","8.5368","0.0006","9.6594","0.0006","13.5173","0.0012","75.947","0.006","79.302","0.006","74.554","0.005","1033.47","0.14","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","Ethyl 1-[<i>N</i>-(4-methylphenyl)-<i>N</i>-(methylsulfonyl)alanyl]piperidine-4-carboxylate","","- C19 H28 N2 O5 S -","- C19 H28 N2 O5 S -","- C38 H56 N4 O10 S2 -","2","1","VM2254","Mambourg, Kalina; Tumanov, Nikolay; Henon, Gilles; Lanners, Steve; Garcia-Ladona, Javier; Wouters, Johan","Crystal structures of two alanylpiperidine analogues","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010392","","","0.71073","MoKα","","0.093","0.054","","","0.13","0.158","","","","","","1.02","","","","has coordinates,has Fobs","269933","2021-10-14","02:24:19",""
"2243930","12.1013","0.0002","12.3092","0.0002","12.4348","0.0003","90","","100.546","0.002","90","","1820.97","0.06","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","1-[<i>N</i>-(4-methylphenyl)-<i>N</i>-(methylsulfonyl)alanyl]piperidine-4-carboxylic acid","","- C17 H24 N2 O5 S -","- C17 H24 N2 O5 S -","- C68 H96 N8 O20 S4 -","4","1","VM2254","Mambourg, Kalina; Tumanov, Nikolay; Henon, Gilles; Lanners, Steve; Garcia-Ladona, Javier; Wouters, Johan","Crystal structures of two alanylpiperidine analogues","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010392","","","0.71073","MoKα","","0.0615","0.0429","","","0.113","0.1256","","","","","","1.018","","","","has coordinates,has Fobs","269933","2021-10-14","02:24:23",""
"2243931","15.7976","0.0005","5.9184","0.0003","19.534","0.0008","90","","90.31","0.002","90","","1826.33","0.13","133","2","133","2","","","","","","","","4","P 1 21 1","P 2yb","4","","2-Oxo-1,2-diphenylethyl diisopropylcarbamate","","- C21 H25 N O3 -","- C21 H25 N O3 -","- C84 H100 N4 O12 -","4","2","WM5618","Martens, Viktor; Görls, Helmar; Imhof, Wolfgang","Crystal structure of 2-oxo-1,2-diphenylethyl diisopropylcarbamate","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010367","","","0.71073","MoKα","","0.0853","0.0685","","","0.1274","0.1397","","","","","","1.086","","","","has coordinates,has Fobs","269934","2021-10-14","02:25:07",""
"2243932","11.1507","0.0009","18.4653","0.0015","12.8519","0.001","90","","91.786","0.004","90","","2644.9","0.4","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","(3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-Dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium trifluoromethanesulfonate","","- C31 H28 F3 N O5 S -","- C31 H28 F3 N O5 S -","- C124 H112 F12 N4 O20 S4 -","4","1","WM5617","Atioğlu, Zeliha; Akkurt, Mehmet; Mammadova, Gunay Z.; Mlowe, Sixberth","Crystal structure and Hirshfeld surface analysis of (3a<i>SR</i>,6<i>RS</i>,6a<i>SR</i>,7<i>RS</i>,11b<i>SR</i>,11c<i>RS</i>)-2,2-dibenzyl-2,3,6a,11c-tetrahydro-1<i>H</i>,6<i>H</i>,7<i>H</i>-3a,6:7,11b-diepoxydibenzo[<i>de</i>,<i>h</i>]isoquinolin-2-ium trifluoromethanesulfonate","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010173","","","0.71073","MoKα","","0.0559","0.0392","","","0.0992","0.109","","","","","","1.036","","","","has coordinates,has Fobs","269935","2021-10-14","02:26:49",""
"2243933","10.7174","0.0005","13.8944","0.0007","4.0643","0.0002","90","","90","","90","","605.22","0.05","173","2","173","2","","","","","","","","4","P n a 21","P 2c -2n","33","","Ammonium carbamoyl(cyano)(nitroso)methanide","","- C3 H6 N4 O2 -","- C3 H6 N4 O2 -","- C12 H24 N16 O8 -","4","1","HB7989","Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Lysenko, Andrey B.; Rusanov, Eduard B.","Hydrogen-bonding landscape of the carbamoylcyanonitrosomethanide anion in the crystal structure of its ammonium salt","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010239","","","0.71073","MoKα","","0.0357","0.0323","","","0.0797","0.0814","","","","","","1.095","","","","has coordinates,has Fobs","269936","2021-10-14","02:27:36",""
"2243934","6.8165","0.0003","4.4676","0.0002","13.2879","0.0006","90","","95.1319","0.0016","90","","403.04","0.03","193","2","193","2","","","","","","","","4","P 1 21 1","P 2yb","4","","Methyl 1,3-benzoxazole-2-carboxylate","","- C9 H7 N O3 -","- C9 H7 N O3 -","- C18 H14 N2 O6 -","2","1","DJ2033","Poirot, Alexandre; Saffon-Merceron, Nathalie; Leygue, Nadine; Benoist, Eric; Fery-Forgues, Suzanne","Crystal structure of methyl 1,3-benzoxazole-2-carboxylate","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010094","","","0.71073","MoKα","","0.0319","0.0299","","","0.0749","0.0767","","","","","","1.1","","","","has coordinates,has Fobs","269937","2021-10-14","02:28:13",""
"2243935","7.6699","0.0004","11.608","0.0006","30.1431","0.0017","90","","90","","90","","2683.7","0.2","296","2","296","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","(<i>Z</i>)-2-{[(2,4-Dimethylphenyl)imino]methyl}-4-methylphenol","","- C16 H17 N O -","- C16 H17 N O -","- C128 H136 N8 O8 -","8","1","YK2157","Kansiz, Sevgi; Gul, Adem; Dege, Necmi; Agar, Erbil; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of (<i>Z</i>)-2-{[(2,4-dimethylphenyl)imino]methyl}-4-methylphenol","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010215","","","0.71073","MoKα","","0.0691","0.0419","","","0.1135","0.1247","","","","","","0.997","","","","has coordinates,has Fobs","269938","2021-10-14","02:29:09",""
"2243936","12.9641","0.0008","16.8966","0.0007","13.1085","0.0008","90","","101.198","0.005","90","","2816.7","0.3","153","2","153","","","","","","","","","5","I 1 2/c 1","-I 2yc","15","","(8<i>E</i>,22<i>E</i>)-4,4,12,18,18,26-Hexamethyl-3,5,17,19-tetraoxa-8,13,22,27-tetraaza-4,18-disilatricyclo[22.4.0.0^10,15^]octacosa-1(24),8,10,12,14,22,25,27-octaene-11,25-diol","","- C24 H36 N4 O6 Si2 -","- C24 H36 N4 O6 Si2 -","- C96 H144 N16 O24 Si8 -","4","0.5","","Böhme, Uwe; Schwarzer, Anke; Günther, Betty","Formation of a macrocycle from dichlorodimethylsilane and a pyridoxalimine Schiff base ligand","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010185","","","0.71073","MoKα","","0.0393","0.0319","","","0.0766","0.0816","","","","","","1.075","","","","has coordinates,has Fobs","269939","2021-10-14","02:29:39",""
"2243937","19.44","0.0015","8.607","0.0004","16.0977","0.001","90","","115.264","0.007","90","","2435.8","0.3","213","2","213","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[μ~4~-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]rubidium]","","- C6 H N8 O8 Rb -","- C6 H N8 O8 Rb -","- C48 H8 N64 O64 Rb8 -","8","1","HB7988","Domasevitch, Kostiantyn V.; Ponomarova, Vira V.","Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010227","","","0.71073","MoKα","","0.0379","0.0256","","","0.0535","0.0552","","","","","","0.885","","","","has coordinates,has Fobs","269940","2021-10-14","02:30:15",""
"2243938","19.944","0.002","8.6307","0.0007","16.2083","0.0017","90","","113.766","0.008","90","","2553.4","0.5","213","2","213","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Poly[[μ~4~-4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazol-1-ido]caesium]","","- C6 H Cs N8 O8 -","- C6 H Cs N8 O8 -","- C48 H8 Cs8 N64 O64 -","8","1","HB7988","Domasevitch, Kostiantyn V.; Ponomarova, Vira V.","Isostructural rubidium and caesium 4-(3,5-dinitropyrazol-4-yl)-3,5-dinitropyrazolates: crystal engineering with polynitro energetic species","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010227","","","0.71073","MoKα","","0.0327","0.0268","","","0.0579","0.06","","","","","","1.207","","","","has coordinates,has Fobs","269940","2021-10-14","02:30:15",""
"2243939","13.0008","0.0002","12.5903","0.0002","12.9988","0.0002","90","","114.899","0.002","90","","1929.93","0.06","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Diaquabis(hexamethylenetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–hexamethylenetetramine–acetonitrile (1/2/2)","","- C30 H58 Co N20 O2 S2 -","- C30 H58 Co N20 O2 S2 -","- C60 H116 Co2 N40 O4 S4 -","2","0.5","HB7982","Krebs, Christoph; Ceglarska, Magdalena; Näther, Christian","Synthesis and crystal structure of diaquabis(hexamethylenetramine-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II)–hexamethylenetetramine–acetonitrile (1/2/2)","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010033","","x-ray","1.54178","CuKα","","0.0253","0.0247","","","0.0708","0.0711","","","","","","1.093","","","","has coordinates,has Fobs","269941","2021-10-14","02:30:56",""
"2243940","13.3729","0.0009","8.9363","0.0007","16.4248","0.0016","90","","114.014","0.002","90","","1792.9","0.3","100.02","","100.02","","","","","","","","","6","P 1 21 1","P 2yb","4","","Dichloridobis{(2<i>S</i>,5<i>R</i>)-2-methyl-5-(prop-1-en-2-yl)-2-[(pyridin-2-yl)methylamino]cyclohexan-1-one oxime}dinickel(II)","","- C32 H46 Cl4 N6 Ni2 O2 -","- C32 H46 Cl4 N6 Ni2 O2 -","- C64 H92 Cl8 N12 Ni4 O4 -","2","1","EX2048","Homrani, Yasmina; Dahdouh, Abdelaziz; El Amrani, Mohamed Amin; Loxq, Pauline; Capet, Frédéric; Suisse, Isabelle; Sauthier, Mathieu","Synthesis and crystal structure of a new chiral α-aminooxime nickel(II) complex","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010537","","","0.71073","MoKα","","0.0524","0.0434","","","0.1036","0.1088","","","","","","1.046","","","","has coordinates,has Fobs","270045","2021-10-20","02:23:26",""
"2243941","5.3708","0.0001","15.22","0.0002","11.8014","0.0001","90","","99.076","0.001","90","","952.61","0.02","100","0.1","100","0.1","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","Bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)","","- C16 H20 Co N6 S2 -","- C16 H20 Co N6 S2 -","- C32 H40 Co2 N12 S4 -","2","0.5","HB7987","Krebs, Christoph; Jess, Inke; Näther, Christian","Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010422","","x-ray","1.54184","CuKα","","0.0238","0.0237","","","0.067","0.0671","","","","","","1.135","","","","has coordinates,has Fobs","270046","2021-10-20","02:24:10",""
"2243942","13.9171","0.0001","9.5114","0.0001","14.4487","0.0001","90","","90.489","0.001","90","","1912.52","0.03","100","0.1","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H20 Co N6 S2 -","- C16 H20 Co N6 S2 -","- C64 H80 Co4 N24 S8 -","4","1","HB7987","Krebs, Christoph; Jess, Inke; Näther, Christian","Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010422","","x-ray","1.54184","CuKα","","0.0258","0.0255","","","0.0725","0.0728","","","","","","1.126","","","","has coordinates,has Fobs","270046","2021-10-20","02:24:10",""
"2243943","12.235","0.007","8.017","0.005","21.251","0.017","90","","90","","90","","2084","2","296","2","296","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","Bis[(ethoxymethanethioyl)sulfanido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-\ tetramethylethane-1,2-diamine)mercury(II)","","- C12 H26 Hg N2 O2 S4 -","- C12 H26 Hg N2 O2 S4 -","- C48 H104 Hg4 N8 O8 S16 -","4","0.5","EY2008","Qadir, Adnan M.; Kansiz, Sevgi; Dege, Necmi; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of bis[(ethoxymethanethioyl)sulfanido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethane-1,2-diamine)mercury(II)","Acta Crystallographica Section E","2021","77","11","","","10.1107/S2056989021010549","","","0.71073","MoKα","","0.086","0.0526","","","0.1295","0.1473","","","","","","0.997","","","","has coordinates,has Fobs","270048","2021-10-20","02:25:06",""
"2243968","9.6963","0.0003","17.6307","0.0004","25.7044","0.0006","90","","90","","90","","4394.2","0.2","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","(<i>R</i>*,<i>R</i>*)-2,2'-(1,4-Phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)","(<i>R</i>,<i>R</i>)/(<i>S</i>,<i>S</i>)-2,2'-(1,4-Phenylene)bis(3-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-1,3-thiazin-4-one)","","- C26 H24 N2 O2 S2 -","- C26 H24 N2 O2 S2 -","- C208 H192 N16 O16 S16 -","8","1","HB7986","Yennawar, Hemant P.; Medica, Joseph J.; Silverberg, Lee J.","Synthesis and crystal structure of racemic (<i>R</i>*,<i>R</i>*)-2,2'-(1,4-phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)","Acta Crystallographica Section E","2021","77","12","1263","1266","10.1107/S2056989021011592","","","1.54184","CuKα","","0.043","0.0397","","","0.0995","0.1015","","","","","","1.05","","","","has coordinates,has Fobs","271891","2022-01-06","23:01:17",""
"2243969","20.3825","0.0005","7.7039","0.0003","17.3078","0.0006","90","","98.24","0.002","90","","2689.7","0.16","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Poly[triaquabis[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium]","","- C14 H18 K4 N8 Ni2 O17 -","- C14 H18 K4 N8 Ni2 O17 -","- C56 H72 K16 N32 Ni8 O68 -","4","1","TX2044","Plutenko, Maksym O.; Haukka, Matti; Husak, Alina O.; Golenya, Irina A.; Mulloev, Nurullo U.","A second solvatomorph of poly[[μ~4~-<i>N</i>,<i>N</i>'-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium]: crystal structure, Hirshfeld surface analysis and semi-empirical geometry optimization","Acta Crystallographica Section E","2021","77","12","1289","1295","10.1107/S2056989021011774","","","0.71073","MoKα","","0.0562","0.0407","","","0.0756","0.0821","","","","","","1.14","","","","has coordinates,has Fobs","271892","2022-01-06","23:01:43",""
"2243970","6.7068","0.0004","6.7068","0.0004","5.8623","0.0006","90","","90","","90","","263.69","0.03","295.15","","295.15","","","","","","","","","2","I 4/m c m","-I 4 2c","140","","Rhodium dilead","","- Pb2 Rh0.95 -","- Pb2 Rh0.95 -","- Pb8 Rh3.8 -","4","0.125","WM5626","Mochiku, Takashi; Matsushita, Yoshitaka; Subotić, Nikola; Kashiwagi, Takanari; Kadowaki, Kazuo","Redetermination of the crystal structure of RhPb~2~ from single-crystal X-ray diffraction data, revealing a rhodium deficiency","Acta Crystallographica Section E","2021","77","12","1327","1329","10.1107/S2056989021012275","","","0.71073","MoKα","","0.029","0.0206","","","0.0395","0.0415","","","","","","1.006","","","","has coordinates,has Fobs","271893","2022-01-06","23:02:06",""
"2243971","8.4676","0.0002","8.8248","0.0003","14.0119","0.0005","76.374","0.003","85.32","0.002","85.251","0.002","1011.99","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Bis(4-bromo-1,3-diethylimidazol-2-ylidene)gold(I) iodide","","- C14 H22 Au Br2 I N4 -","- C14 H22 Au Br2 I N4 -","- C28 H44 Au2 Br4 I2 N8 -","2","1","YZ2012","Büssing, Rolf; Ott, Ingo; Jones, Peter G.","Crystal structures of the gold NHC complex bis(4-bromo-1,3-diethylimidazol-2-ylidene)gold(I) iodide and its 1:1 adduct with <i>trans</i>-bis(4-bromo-1,3-diethyl-imidazol-2-ylidene)diiodidogold(III) iodide","Acta Crystallographica Section E","2021","77","12","1249","1252","10.1107/S2056989021011488","","","0.71073","MoKα","","0.0313","0.0233","","","0.0502","0.0519","","","","","","1.022","","","","has coordinates,has Fobs","271894","2022-01-06","23:02:42",""
"2243972","8.0245","0.0004","8.5782","0.0003","15.9814","0.0006","91.228","0.003","96.517","0.004","92.255","0.004","1091.77","0.08","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","Bis(4-bromo-1,3-diethylimidazol-2-ylidene)gold(I) <i>trans</i>-bis(4-bromo-1,3-diethyl-imidazol-2-ylidene)diiodidogold(III) diiodide","","- C28 H44 Au2 Br4 I4 N8 -","- C28 H44 Au2 Br4 I4 N8 -","- C28 H44 Au2 Br4 I4 N8 -","1","0.5","YZ2012","Büssing, Rolf; Ott, Ingo; Jones, Peter G.","Crystal structures of the gold NHC complex bis(4-bromo-1,3-diethylimidazol-2-ylidene)gold(I) iodide and its 1:1 adduct with <i>trans</i>-bis(4-bromo-1,3-diethyl-imidazol-2-ylidene)diiodidogold(III) iodide","Acta Crystallographica Section E","2021","77","12","1249","1252","10.1107/S2056989021011488","","","0.71073","MoKα","","0.0504","0.0392","","","0.1002","0.1054","","","","","","1.061","","","","has coordinates,has Fobs","271894","2022-01-06","23:02:43",""
"2243973","10.6267","0.0004","12.8015","0.0005","15.1646","0.0007","90","","104.788","0.004","90","","1994.63","0.15","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","<i>catena</i>-Poly[[[acetatochloridozinc(II)]-μ-(5<i>R</i>,6<i>R</i>,7<i>S</i>)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-6-amine] monohydrate]","","- C17 H20 Cl N5 O4 Zn -","- C17 H20 Cl N5 O4 Zn -","- C68 H80 Cl4 N20 O16 Zn4 -","4","1","JY2010","Shyshkina, Mariia O.; Shishkina, Svitlana V.; Ostras, Konstantin S.; Gorobets, Nikolay Yu.; Chebanov, Valentyn A.; Desenko, Sergey M.","The first coordination complex of (5<i>R</i>,6<i>R</i>,7<i>S</i>)-5-(furan-2-yl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-<i>a</i>]pyrimidin-6-amine with zinc(II) acetate-chloride","Acta Crystallographica Section E","2021","77","12","1323","1326","10.1107/S2056989021012226","","","0.71073","MoKα","","0.0749","0.0423","","","0.093","0.1022","","","","","","1.02","","","","has coordinates,has disorder,has Fobs","271895","2022-01-06","23:03:10",""
"2243974","47.714","0.002","9.1176","0.0004","22.9324","0.001","90","","104.168","0.004","90","","9673","0.7","173","2","173","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Tris[triphenylantimony(V)]-hexa-(μ-oxido)tellurate(VI)","Hexa-μ-oxido-1:2κ^4^<i>O</i>:<i>O</i>;1:3κ^4^<i>O</i>:<i>O</i>;1:4κ^4^<i>O</i>:<i>O</i>-nonaphenyl-2κ^3^<i>C</i>,3κ^3^<i>C</i>,4κ^3^<i>C</i>-triantimony(V)tellurium(VI)","","- C54 H45 O6 Sb3 Te -","- C54 H45 O6 Sb3 Te -","- C432 H360 O48 Sb24 Te8 -","8","1","CQ2048","Domasevitch, Kostiantyn V.; Senchyk, Ganna A.","Tris[triphenylantimony(V)]hexa(μ-oxido)tellurium(VI): a molecular complex with six Te—O—Sb bridges","Acta Crystallographica Section E","2021","77","12","1229","1233","10.1107/S2056989021011294","","","0.71073","MoKα","","0.0518","0.0381","","","0.0914","0.0963","","","","","","0.928","","","","has coordinates,has Fobs","271896","2022-01-06","23:03:48",""
"2243975","7.1579","0.0006","8.8119","0.0007","17.415","0.0013","80.357","0.003","80.805","0.003","68.919","0.003","1004.51","0.14","110","2","110","2","","","","","","","","5","P -1","-P 1","2","","1,1'-(Pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium] dichloride dihydrate","","- C19 H27 Cl2 N5 O2 -","- C19 H27 Cl2 N5 O2 -","- C38 H54 Cl4 N10 O4 -","2","1","TX2045","Merabet, Layachi; Tassé, Marine; Mallet-Ladeira, Sonia; Kaboub, Lakhemici; Malfant, Isabelle","Crystal structure of 1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium] dichloride dihydrate","Acta Crystallographica Section E","2021","77","12","1296","1298","10.1107/S205698902101183X","","","0.71073","MoKα","","0.0941","0.05","","","0.1063","0.1226","","","","","","1.028","","","","has coordinates,has Fobs","271897","2022-01-06","23:04:13",""
"2243976","23.647","0.002","21.123","0.002","16.8132","0.0018","90","","109.727","0.003","90","","7905.2","1.3","100","","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Bis[3,5-bis(trifluoromethyl)phenyl-2κ<i>C</i>^1^](hydrido-2κ<i>H</i>)(iodido-1κ<i>I</i>)bis[1,1(η^5^)-pentamethylcyclopentadienyl]germaniumuranium(<i>Ge</i>—<i>U</i>)","","- C36 H37 F12 Ge I U -","- C36 H37 F12 Ge I U -","- C288 H296 F96 Ge8 I8 U8 -","8","1","VM2256","Tarlton, Michael L.; Kelley, Steven P.; Walensky, Justin R.","Crystal structures of metallocene complexes with uranium–germanium bonds","Acta Crystallographica Section E","2021","77","12","1258","1262","10.1107/S2056989021011269","","","0.71073","MoKα","","0.0579","0.0449","","","0.1022","0.112","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","271898","2022-01-06","23:05:02",""
"2243977","34.16","0.003","13.5237","0.0011","16.2986","0.0013","90","","95.028","0.002","90","","7500.5","1.1","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Bis[3,5-bis(trifluoromethyl)phenyl-2κ<i>C</i>^1^](fluorido-1κ<i>I</i>)(hydrido-2κ<i>H</i>)bis[1,1(η^5^)-pentamethylcyclopentadienyl]germaniumuranium(<i>Ge</i>—<i>U</i>)","","- C37 H39 F13 Ge U -","- C37 H39 F13 Ge U -","- C296 H312 F104 Ge8 U8 -","8","1","","Tarlton, Michael L.; Kelley, Steven P.; Walensky, Justin R.","Crystal structures of metallocene complexes with uranium–germanium bonds","Acta Crystallographica Section E","2021","77","12","1258","1262","10.1107/S2056989021011269","","","0.71073","MoKα","","0.0736","0.0412","","","0.0838","0.0941","","","","","","1.05","","","","has coordinates,has disorder,has Fobs","271898","2022-01-06","23:05:02",""
"2243978","10.5819","0.0007","42.705","0.002","7.2531","0.0006","90","","108.8","0.008","90","","3102.8","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","9-Aminoacridinium chloride <i>N</i>,<i>N</i>-dimethylformamide monosolvate","","- C16 H18 Cl N3 O -","- C16 H18 Cl N3 O -","- C128 H144 Cl8 N24 O8 -","8","2","DX2038","Fritsky, Igor O.; Sirenko, Valerii Y.; Shova, Sergiu; Kucheriv, Olesia I.; Gural'skiy, Il'ya A.","Crystal structure of 9-aminoacridinium chloride <i>N</i>,<i>N</i>-dimethylformamide monosolvate","Acta Crystallographica Section E","2021","77","12","1303","1306","10.1107/S2056989021011816","","","0.71073","MoKα","","0.1353","0.0845","","","0.1729","0.1991","","","","","","1.099","","","","has coordinates,has Fobs","271899","2022-01-06","23:05:34",""
"2243979","6.0092","0.0002","13.6227","0.0005","13.4716","0.0005","90","","90","","90","","1102.81","0.07","105","2","105","2","","","","","","","","4","P b c m","-P 2c 2b","57","","Phosphanetricarbonitrile–1,4-diazabicyclo[2.2.2]octane (1/1)","","- C9 H12 N5 P -","- C9 H12 N5 P -","- C36 H48 N20 P4 -","4","0.5","YY2005","Purdy, Andrew P.; Butcher, Ray J.; Klug, Christopher A.","The structures of 1:1 and 1:2 adducts of phosphanetricarbonitrile with 1,4-diazabicyclo[2.2.2]octane","Acta Crystallographica Section E","2021","77","12","1190","1196","10.1107/S2056989021011464","","","0.71073","MoKα","","0.0327","0.0277","","","0.0662","0.0682","","","","","","1.079","","","","has coordinates,has Fobs","271900","2022-01-06","23:06:12",""
"2243980","6.5807","0.0002","12.3447","0.0004","10.7719","0.0004","90","","104.555","0.002","90","","846.99","0.05","103","2","103","2","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","Phosphanetricarbonitrile–1,4-diazabicyclo[2.2.2]octane (1/2)","","- C15 H24 N7 P -","- C15 H24 N7 P -","- C30 H48 N14 P2 -","2","0.5","","Purdy, Andrew P.; Butcher, Ray J.; Klug, Christopher A.","The structures of 1:1 and 1:2 adducts of phosphanetricarbonitrile with 1,4-diazabicyclo[2.2.2]octane","Acta Crystallographica Section E","2021","77","12","1190","1196","10.1107/S2056989021011464","","","0.71073","MoKα","","0.08","0.0492","","","0.0987","0.1093","","","","","","1.027","","","","has coordinates,has disorder,has Fobs","271900","2022-01-06","23:06:12",""
"2243981","6.2278","0.0006","9.6965","0.0008","14.9822","0.0013","105.288","0.008","97.126","0.007","96.919","0.007","854.82","0.14","100.15","","100.15","","","","","","","","","4","P 1","P 1","1","Fluorenonophane chlorobenzene monosolvate","1^9^<i>H</i>,7^9^<i>H</i>-3,5,9,11-Tetraoxa-1,7(2,7)-difluorena-4,10(1,3)-dibenzenacyclododecaphane-1^9^,7^9^-dione chlorobenzene monosolvate","","- C48 H33 Cl O6 -","- C48 H33 Cl O6 -","- C48 H33 Cl O6 -","1","1","MW2179","Dyakonenko, Viktoriya V.; Shishkina, Svitlana V.; Bogashchenko, Tatiana Yu.; Lyapunov, Alexander Yu.; Kirichenko, Tatiana I.","Fluorenonophane chlorobenzene solvate: molecular and crystal structures","Acta Crystallographica Section E","2021","77","12","1285","1288","10.1107/S2056989021011865","","x-ray","0.71073","MoKα","","0.0919","0.0635","","","0.1455","0.1714","","","","","","1.034","","","","has coordinates,has Fobs","271901","2022-01-06","23:07:06",""
"2243982","8.8644","0.0004","19.9222","0.0008","8.1736","0.0003","90","","107.24","0.001","90","","1378.59","0.1","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","3-[2-(3,5-Dimethylphenyl)hydrazinylidene]benzofuran-2(3<i>H</i>)-one","","- C16 H14 N2 O2 -","- C16 H14 N2 O2 -","- C64 H56 N8 O8 -","4","1","IS5559","Atioğlu, Zeliha; Akkurt, Mehmet; Shikhaliyev, Namiq Q.; Askerova, Ulviyya F.; Mukhtarova, Sevinc H.; Askerov, Rizvan K.; Bhattarai, Ajaya","Crystal structure and Hirshfeld surface analysis of 3-[2-(3,5-dimethylphenyl)hydrazinylidene]benzofuran-2(3<i>H</i>)-one","Acta Crystallographica Section E","2021","77","12","1280","1284","10.1107/S2056989021011749","","","0.71073","MoKα","","0.1214","0.0624","","","0.1208","0.1461","","","","","","1.035","","","","has coordinates,has disorder,has Fobs","271902","2022-01-06","23:07:28",""
"2243983","9.24","0.003","11.33","0.004","19.414","0.007","80.147","0.006","81.815","0.007","85.494","0.007","1979","1.2","100.15","","100.15","","","","","","","","","4","P -1","-P 1","2","","Poly[tetraaqua{μ~2~-4,4'-[4,5-bis(4-carboxyphenyl)benzene-1,2-diyl]dibenzoato}tristrontium(II)]","","- C68 H46 O20 Sr3 -","- C68 H46 O20 Sr3 -","- C68 H46 O20 Sr3 -","1","0.5","YK2158","Usman, Muhammad; Ogebule, Lydia; Castañeda, Raúl; Oskolkov, Evgenii; Timofeeva, Tatiana","Two metal–organic frameworks based on Sr^2+^ and 1,2,4,5-tetrakis(4-carboxyphenyl)benzene linkers","Acta Crystallographica Section E","2021","77","12","1243","1248","10.1107/S2056989021011361","","","0.71073","MoKα","","0.0357","0.0296","","","0.0825","0.0845","","","","","","1.077","","","","has coordinates,has Fobs","271903","2022-01-06","23:08:04",""
"2243984","5.935","0.0002","18.613","0.0008","16.1256","0.0007","90","","91.853","0.002","90","","1780.43","0.12","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Poly[[μ~12~-4,4',4'',4'''-(benzene-1,2,4,5-tetrayl)tetrabenzoato](dimethylformamide)distrontium(II)]","","- C40 H32 N2 O10 Sr2 -","- C40 H32 N2 O10 Sr2 -","- C80 H64 N4 O20 Sr4 -","2","0.5","YK2158","Usman, Muhammad; Ogebule, Lydia; Castañeda, Raúl; Oskolkov, Evgenii; Timofeeva, Tatiana","Two metal–organic frameworks based on Sr^2+^ and 1,2,4,5-tetrakis(4-carboxyphenyl)benzene linkers","Acta Crystallographica Section E","2021","77","12","1243","1248","10.1107/S2056989021011361","","","0.71073","MoKα","","0.0494","0.0328","","","0.1004","0.1131","","","","","","0.87","","","","has coordinates,has Fobs","271903","2022-01-06","23:08:05",""
"2243985","9.637","0.0004","11.5888","0.0005","16.2367","0.0006","99.6716","0.0013","91.3031","0.0012","105.312","0.0012","1719.81","0.12","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","Bis[hexaaquahemiaquapentakis(μ~3~-glycinehydroxamato)sulfatopentacopper(II)terbium(III)] sulfate hexahydrate","","- C20 H78 Cu10 N20 O51 S3 Tb2 -","- C20 H78 Cu10 N20 O51 S3 Tb2 -","- C20 H78 Cu10 N20 O51 S3 Tb2 -","1","0.5","YY2004","Pavlishchuk, Anna V.; Vasylenko, Inna V.; Zeller, Matthias; Addison, Anthony W.","Crystal structure of a Tb^III^–Cu^II^ glycinehydroxamate 15-metallacrown-5 sulfate complex","Acta Crystallographica Section E","2021","77","12","1197","1202","10.1107/S2056989021011907","","","1.54178","CuKα","","0.0414","0.0406","","","0.1167","0.1175","","","","","","1.098","","","","has coordinates,has disorder,has Fobs","271904","2022-01-06","23:08:27",""
"2243986","5.2717","0.0003","24.9066","0.0014","14.8628","0.0007","90","","96.214","0.004","90","","1940.02","0.18","296","2","296","2","","","","","","","","4","P 1 21 1","P 2yb","4","","2-{[(<i>E</i>)-(3-Cyclobutyl-1<i>H</i>-1,2,4-triazol-5-yl)imino]methyl}phenol","","- C13 H14 N4 O -","- C13 H14 N4 O -","- C78 H84 N24 O6 -","6","3","ZV2010","Gumus, Mustafa Kemal; Sen, Fatih; Kansiz, Sevgi; Dege, Necmi; Saif, Eiad","Crystal structure and Hirshfeld surface analysis of 2-{[(<i>E</i>)-(3-cyclobutyl-1<i>H</i>-1,2,4-triazol-5-yl)imino]methyl}phenol","Acta Crystallographica Section E","2021","77","12","1267","1271","10.1107/S2056989021011658","","","0.71073","MoKα","","0.0866","0.0577","","","0.1385","0.1532","","","","","","0.935","","","","has coordinates,has Fobs","271905","2022-01-06","23:08:50",""
"2243987","9.0627","0.0002","10.9637","0.0003","12.5727","0.0003","82.4508","0.0011","73.7215","0.0011","71.549","0.0011","1136.26","0.05","193","2","193","2","","","","","","","","7","P -1","-P 1","2","","Bis[2,6-difluoro-3-(pyridin-2-yl)pyridine-κ<i>N</i>](trifluoromethanesulfonato-κ<i>O</i>)silver(I)","","- C21 H12 Ag F7 N4 O3 S -","- C21 H12 Ag F7 N4 O3 S -","- C42 H24 Ag2 F14 N8 O6 S2 -","2","1","","Moon, Suk-Hee; Paek, Sanghyun; Kang, Youngjin","Synthesis, crystal structure and photophysical properties of bis[2,6-difluoro-3-(pyridin-2-yl)pyridine-κ<i>N</i>](trifluoromethanesulfonato-κ<i>O</i>)silver(I)","Acta Crystallographica Section E","2021","77","12","1224","1228","10.1107/S2056989021011282","","","0.71073","MoKα","","0.0274","0.0254","","","0.0656","0.0667","","","","","","1.117","","","","has coordinates,has Fobs","271906","2022-01-06","23:09:28",""
"2243988","10.5033","0.0001","12.098","0.0002","13.864","0.0002","73.748","0.001","80.918","0.001","80.842","0.001","1657.75","0.04","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","Bis[μ-<i>N</i>,<i>N</i>-bis(2-aminoethyl)ethane-1,2-diamine]bis[<i>N</i>,<i>N</i>-bis(2-aminoethyl)ethane-1,2-diamine]-μ~4~-oxido-hexa-μ~3~-oxido-octa-μ~2~-oxido-tetraoxidotetranickel(II)hexatantalum(V) nonadecahydrate","","- C24 H110 N16 Ni4 O38 Ta6 -","- C24 H92 N16 Ni4 O38 Ta6 -","- C24 H92 N16 Ni4 O38 Ta6 -","1","0.5","WM5616","Krause, Dana-Céline; Näther, Christian; Bensch, Wolfgang","Synthesis and crystal structure of bis[μ-<i>N</i>,<i>N</i>-bis(2-aminoethyl)ethane-1,2-diamine]bis[<i>N</i>,<i>N</i>-bis(2-aminoethyl)ethane-1,2-diamine]-μ~4~-oxido-hexa-μ~3~-oxido-octa-μ~2~-oxido-tetraoxidotetranickel(II)hexatantalum(V) nonadecahydrate","Acta Crystallographica Section E","2021","77","12","1253","1257","10.1107/S2056989021011531","","x-ray","0.71073","MoKα","","0.023","0.0213","","","0.0585","0.0594","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","271907","2022-01-06","23:09:53",""
"2243989","11.1574","0.0004","11.1574","0.0004","11.1574","0.0004","90","","90","","90","","1388.96","0.09","296","2","296","2","","","","","","","","3","I a -3","-I 2b 2c 3","206","","Tin(IV) trioxidotellurate(IV)","","- O8 Sn Te3 -","- O8 Sn Te3 -","- O64 Sn8 Te24 -","8","0.166667","HB7998","Ketter, Michael; Weil, Matthias","Single crystals of SnTe~3~O~8~ in the millimetre range grown by chemical vapor transport reactions","Acta Crystallographica Section E","2021","77","12","1276","1279","10.1107/S2056989021011828","","","0.71073","MoKα","","0.0158","0.0137","","","0.0293","0.03","","","","","","1.072","","","","has coordinates,has Fobs","271908","2022-01-06","23:10:39",""
"2243990","9.8201","0.00013","9.8201","0.00013","9.8201","0.00013","90","","90","","90","","947","0.02","293","2","293","2","","","","","","","","6","P 21 3","P 2ac 2ab 3","198","","Potassium sodium titanium iron tris(phosphate)","","- Fe K1.65 Na0.35 O12 P3 Ti -","- Fe K1.65 Na0.35 O12 P3 Ti -","- Fe4 K6.6 Na1.4 O48 P12 Ti4 -","4","0.333333","WM5625","Zatovsky, Igor V.; Strutynska, Nataliia Yu.; Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Slobodyanik, Nickolai S.; Butenko, Denis S.","Mixed-metal phosphates K~1.64~Na~0.36~TiFe(PO~4~)~3~ and K~0.97~Na~1.03~Ti~1.26~Fe~0.74~(PO~4~)~3~ with a langbeinite framework","Acta Crystallographica Section E","2021","77","12","1299","1302","10.1107/S2056989021011877","","","0.71073","MoKα","","0.0253","0.0247","","","","0.0638","","","","","","1.137","","","","has coordinates,has Fobs","271910","2022-01-06","23:11:43",""
"2243991","9.7945","0.0001","9.7945","0.0001","9.7945","0.0001","90","","90","","90","","939.608","0.017","293","2","293","2","","","","","","","","6","P 21 3","P 2ac 2ab 3","198","","Potassium sodium titanium iron tris(phosphate)","","- Fe0.74 K0.97 Na1.03 O12 P3 Ti1.26 -","- Fe0.74 K0.97 Na1.03 O12 P3 Ti1.26 -","- Fe2.96 K3.88 Na4.12 O48 P12 Ti5.04 -","4","0.333333","WM5625","Zatovsky, Igor V.; Strutynska, Nataliia Yu.; Ogorodnyk, Ivan V.; Baumer, Vyacheslav N.; Slobodyanik, Nickolai S.; Butenko, Denis S.","Mixed-metal phosphates K~1.64~Na~0.36~TiFe(PO~4~)~3~ and K~0.97~Na~1.03~Ti~1.26~Fe~0.74~(PO~4~)~3~ with a langbeinite framework","Acta Crystallographica Section E","2021","77","12","1299","1302","10.1107/S2056989021011877","","","0.71073","MoKα","","0.0165","0.0164","","","","0.0429","","","","","","1.119","","","","has coordinates,has Fobs","271910","2022-01-06","23:11:45",""
"2243992","8.7761","0.0005","11.3876","0.0007","11.8654","0.0004","90","","90","","90","","1185.81","0.11","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","4,6-Dibromo-2,3,3-trimethyl-3<i>H</i>-indole","","- C11 H11 Br2 N -","- C11 H11 Br2 N -","- C44 H44 Br8 N4 -","4","1","ZN2011","Konovalova, Irina S.; Shishkina, Svitlana V.; Kobzev, Dmytro; Semenova, Olha; Tatarets, Anatoliy","Crystal structures and Hirshfeld analysis of 4,6-dibromoindolenine and its quaternized salt","Acta Crystallographica Section E","2021","77","12","1203","1207","10.1107/S2056989021011385","","x-ray","0.71073","MoKα","","0.0562","0.0469","","","0.1103","0.1207","","","","","","1.072","","","","has coordinates,has Fobs","271912","2022-01-06","23:12:39",""
"2243993","8.3507","0.0006","7.3719","0.0005","11.718","0.0008","90","","92.755","0.006","90","","720.53","0.09","293","2","293","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","4,6-Dibromo-2,3,3-trimethyl-3<i>H</i>-indol-1-ium iodide","","- C12 H14 Br2 I N -","- C12 H14 Br2 I N -","- C24 H28 Br4 I2 N2 -","2","0.5","","Konovalova, Irina S.; Shishkina, Svitlana V.; Kobzev, Dmytro; Semenova, Olha; Tatarets, Anatoliy","Crystal structures and Hirshfeld analysis of 4,6-dibromoindolenine and its quaternized salt","Acta Crystallographica Section E","2021","77","12","1203","1207","10.1107/S2056989021011385","","x-ray","0.71073","MoKα","","0.0493","0.0457","","","0.1155","0.1209","","","","","","1.049","","","","has coordinates,has disorder,has Fobs","271912","2022-01-06","23:12:39",""
"2243994","8.3068","0.0009","24.328","0.0019","10.137","0.0009","90","","90","","90","","2048.6","0.3","150","0.1","150","0.1","","","","","","","","5","P n a 21","P 2c -2n","33","","(2-{[(2-Hydroxyethyl-κ<i>O</i>)amino-κ<i>N</i>]methyl}-6-methoxyphenolato-κ<i>O</i>)(2-{[(2-hydroxyethyl)imino-κ<i>N</i>]methyl}-6-methoxyphenolato-κ<i>O</i>)copper(II)","","- C20 H26 Cu N2 O6 -","- C20 H26 Cu N2 O6 -","- C80 H104 Cu4 N8 O24 -","4","1","WM5622","Plyuta, Nataliya; Kokozay, Vladimir N.; Rusanova, Julia A.; Buvailo, Halyna; Goreshnik, Evgeny; Petrusenko, Svitlana","A bis-chelate <i>o</i>-vanillin-2-ethanolamine copper(II) complex bearing both imine and amine forms of the ligand","Acta Crystallographica Section E","2021","77","12","1272","1275","10.1107/S205698902101166X","","x-ray","0.71073","MoKα","","0.0363","0.0322","","","0.0757","0.0787","","","","","","1.061","","","","has coordinates,has Fobs","271913","2022-01-06","23:13:09",""
"2243995","8.5733","0.0001","14.2616","0.0002","13.9853","0.0001","90","","97.525","0.001","90","","1695.24","0.03","298","2","298","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","[<i>rac</i>-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate","","- C26 H60 Cu N6 O10 -","- C26 H60 Cu N6 O10 -","- C52 H120 Cu2 N12 O20 -","2","0.5","HB8001","Yasmin, Sabina; Rabi, Saswata; Chakraborty, Avijit; Kwong, Huey Chong; Tiekink, Edward R. T.; Roy, Tapashi Ghosh","[<i>rac</i>-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis","Acta Crystallographica Section E","2021","77","12","1316","1322","10.1107/S2056989021012184","","","1.54184","CuKα","","0.0297","0.0289","","","0.0814","0.0824","","","","","","1.054","","","","has coordinates,has Fobs","271914","2022-01-06","23:13:34",""
"2244185","20.6241","0.0011","7.3309","0.0004","20.6485","0.0011","90","","90.532","0.001","90","","3121.8","0.3","100","","100.04","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","Bis(benzamide-κ<i>O</i>)dichloridozinc(II)","","- C14 H14 Cl2 N2 O2 Zn -","- C14 H14 Cl2 N2 O2 Zn -","- C112 H112 Cl16 N16 O16 Zn8 -","8","2","ZL5023","Tinapple, Elizabeth; Farrar, Sam; Johnston, Dean H.","Crystal structures and hydrogen-bonding analysis of a series of benzamide complexes of zinc(II) chloride","Acta Crystallographica Section E","2021","77","9","880","886","10.1107/S2056989021008264","","x-ray","0.71073","MoKα","","0.0221","0.0215","","","0.0532","0.0534","","","","","","1.067","","","","has coordinates,has Fobs","278296","2022-10-01","02:02:06",""
"2244186","7.3802","0.0003","8.2491","0.0003","14.5953","0.0005","90","","97.852","0.001","90","","880.23","0.06","100","","100.03","","","","","","","","","6","P 1 21 1","P 2yb","4","","Dichloridobis(2-methylbenzamide-κ<i>O</i>)zinc(II)","","- C16 H18 Cl2 N2 O2 Zn -","- C16 H18 Cl2 N2 O2 Zn -","- C32 H36 Cl4 N4 O4 Zn2 -","2","1","ZL5023","Tinapple, Elizabeth; Farrar, Sam; Johnston, Dean H.","Crystal structures and hydrogen-bonding analysis of a series of benzamide complexes of zinc(II) chloride","Acta Crystallographica Section E","2021","77","9","880","886","10.1107/S2056989021008264","","x-ray","0.71073","MoKα","","0.019","0.0179","","","0.0384","0.0386","","","","","","1.001","","","","has coordinates,has Fobs","278296","2022-10-01","02:02:06",""
"2244187","13.9452","0.0011","18.9742","0.0016","7.0651","0.0006","90","","108.021","0.002","90","","1777.7","0.3","100","","99.97","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","Dichloridobis(3-methylbenzamide-κ<i>O</i>)zinc(II)","","- C16 H18 Cl2 N2 O2 Zn -","- C16 H18 Cl2 N2 O2 Zn -","- C64 H72 Cl8 N8 O8 Zn4 -","4","0.5","ZL5023","Tinapple, Elizabeth; Farrar, Sam; Johnston, Dean H.","Crystal structures and hydrogen-bonding analysis of a series of benzamide complexes of zinc(II) chloride","Acta Crystallographica Section E","2021","77","9","880","886","10.1107/S2056989021008264","","x-ray","0.71073","MoKα","","0.0293","0.0224","","","0.0553","0.0588","","","","","","1.051","","","","has coordinates,has Fobs","278296","2022-10-01","02:02:06",""
"2244188","6.8376","0.0004","17.2694","0.0009","14.9856","0.0007","90","","96.893","0.002","90","","1756.73","0.16","100","","99.99","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","Dichloridobis(4-methylbenzamide-κ<i>O</i>)zinc(II)","","- C16 H18 Cl2 N2 O2 Zn -","- C16 H18 Cl2 N2 O2 Zn -","- C64 H72 Cl8 N8 O8 Zn4 -","4","1","ZL5023","Tinapple, Elizabeth; Farrar, Sam; Johnston, Dean H.","Crystal structures and hydrogen-bonding analysis of a series of benzamide complexes of zinc(II) chloride","Acta Crystallographica Section E","2021","77","9","880","886","10.1107/S2056989021008264","","x-ray","0.71073","MoKα","","0.0476","0.0305","","","0.0629","0.0687","","","","","","1.014","","","","has coordinates,has Fobs","278296","2022-10-01","02:02:06",""
"2244189","7.0532","0.0006","21.3776","0.0017","11.1181","0.0009","90","","106.477","0.002","90","","1607.5","0.2","99.99","","99.99","","","","","","","","","6","C 1 c 1","C -2yc","9","","Dichloridobis(4-hydroxybenzamide-κ<i>O</i>)zinc(II)","","- C14 H14 Cl2 N2 O4 Zn -","- C14 H14 Cl2 N2 O4 Zn -","- C56 H56 Cl8 N8 O16 Zn4 -","4","1","ZL5023","Tinapple, Elizabeth; Farrar, Sam; Johnston, Dean H.","Crystal structures and hydrogen-bonding analysis of a series of benzamide complexes of zinc(II) chloride","Acta Crystallographica Section E","2021","77","9","880","886","10.1107/S2056989021008264","","x-ray","0.71073","MoKα","","0.0357","0.0304","","","0.0635","0.0654","","","","","","1.049","","","","has coordinates,has Fobs","278296","2022-10-01","02:02:06",""
"2244190","13.367","0.002","19.966","0.003","16.919","0.004","90","","106.099","0.015","90","","4338.4","1.4","153","2","153","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-[3,5-Bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione","","- C23 H25 Br2 N O2 -","- C23 H25 Br2 N O2 -","- C184 H200 Br16 N8 O16 -","8","2","ZQ2264","Stapf, Manuel; Leibiger, Betty; Schwarzer, Anke; Mazik, Monika","Crystal structures of 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione","Acta Crystallographica Section E","2021","77","9","919","923","10.1107/S205698902100788X","","","0.71073","MoKα","","0.0674","0.0355","","","0.0686","0.0798","","","","","","1.021","","","","has coordinates,has disorder,has Fobs","278297","2022-10-01","02:04:57",""
"2244191","12.899","0.002","12.9748","0.0015","16.763","0.003","90","","109.168","0.013","90","","2650","0.7","153","2","153","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2-{5-(Bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione","","- C31 H29 Br N2 O4 -","- C31 H29 Br N2 O4 -","- C124 H116 Br4 N8 O16 -","4","1","ZQ2264","Stapf, Manuel; Leibiger, Betty; Schwarzer, Anke; Mazik, Monika","Crystal structures of 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione","Acta Crystallographica Section E","2021","77","9","919","923","10.1107/S205698902100788X","","","0.71073","MoKα","","0.0953","0.056","","","0.1096","0.1288","","","","","","1.118","","","","has coordinates,has Fobs","278297","2022-10-01","02:04:58",""