# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T19:07:14+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Molbank') AND volume = 2022 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
"1566318","8.165","0.0005","15.5778","0.0009","16.2365","0.001","77.7","0.001","87.359","0.002","83.158","0.003","2002.9","0.2","100","2","100.15","","","","","","","","","5","P -1","-P 1","2","","","","- C40 H46 Ag2 N4 S4 -","- C40 H46 Ag2 N4 S4 -","- C80 H92 Ag4 N8 S8 -","2","1","","Oladipo, Segun D.; Omondi, Bernard","N,N′-Diarylformamidine Dithiocarbamate Ag(I) Cluster and Coordination Polymer","Molbank","2022","2022","1","M1327","","10.3390/M1327","","x-ray","0.71073","MoKα","","0.061","0.0418","","","0.111","0.1196","","","","","","0.983","","","","has coordinates,has disorder","272803","2022-02-05","17:05:46",""
"1566319","30.0941","0.0006","30.0941","0.0006","50.6555","0.0011","90","","90","","120","","39730.1","1.4","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C156 H210 Ag6 N12 S12 -","- C156 H210 Ag6 N12 S12 -","- C1404 H1890 Ag54 N108 S108 -","9","0.5","","Oladipo, Segun D.; Omondi, Bernard","N,N′-Diarylformamidine Dithiocarbamate Ag(I) Cluster and Coordination Polymer","Molbank","2022","2022","1","M1327","","10.3390/M1327","","","0.71073","MoKα","","0.0869","0.0409","","","0.0866","0.1009","","","","","","0.935","","","","has coordinates","272804","2022-02-05","17:06:27",""
"1566320","14.6146","0.0012","15.4871","0.0008","5.3576","0.0003","90","","90","","90","","1212.63","0.14","100","2","100","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C10 H5 Cl N2 O2 S3 -","- C10 H5 Cl N2 O2 S3 -","- C40 H20 Cl4 N8 O8 S12 -","4","1","","Plakas, Konstantinos; Kalogirou, Andreas S.; Kourtellaris, Andreas; Koutentis, Panayiotis A.","Reaction of 4,5-Dichloro-1,2,3-dithiazolium Chloride with 2-(Phenylsulfonyl)acetonitrile","Molbank","2022","2022","1","M1322","","10.3390/M1322","","","1.54184","CuKα","","0.0524","0.0431","","","0.1073","0.1141","","","","","","1.211","","","","has coordinates","272805","2022-02-05","17:06:56",""
"1566321","8.058","0.003","9.064","0.003","34.864","0.012","90","","92.718","0.011","90","","2543.5","1.5","93","","93","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12 Cl2 O2 -","- C14 H12 Cl2 O2 -","- C112 H96 Cl16 O16 -","8","2","","Aitken, R. Alan; Gidlow, Anna L. G.; Ramsewak, Russel S.; Slawin, Alexandra M. Z.","2,2′-(Ethane-1,2-diyl)bis(4-chlorophenol)","Molbank","2022","2022","1","M1318","","10.3390/M1318","","","0.71075","MoKα","","0.1042","0.0698","","","0.1756","0.1973","","","","","","1.06","","","","has coordinates","272806","2022-02-05","17:07:18",""
"1566567","7.8563","0.0008","9.2517","0.001","21.803","0.002","95.923","0.003","98.136","0.002","96.538","0.003","1547.1","0.3","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","JG1582","","- C36 H31 N5 O -","- C36 H31 N5 O -","- C72 H62 N10 O2 -","2","1","","Guillon, Jean; Savrimoutou, Solène; Albenque-Rubio, Sandra; Pinaud, Noël; Moreau, Stéphane; Desplat, Vanessa","Synthesis, Crystal Structure and Anti-Leukemic Activity of 1,3-Dihydro-1-{1-[4-(4-phenylpyrrolo[1,2-a]quinoxalin-3-yl)benzyl]piperidin-4-yl}-2H-benzimidazol-2-one","Molbank","2022","2022","1","M1333","","10.3390/M1333","","","0.71073","MoKα","","0.1386","0.0696","","","0.183","0.2094","","","","","","1.026","","","","has coordinates","273452","2022-03-05","17:43:10",""
"1566568","17.127","0.01","19.946","0.011","23.841","0.014","90","","105.715","0.007","90","","7840","8","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C80 H110 Cu4 O2 P6 -","- C80 H110 Cu4 O2 P6 -","- C320 H440 Cu16 O8 P24 -","4","1","","Dannenberg, Steven G.; Waterman, Rory","Cyclo-Tetrakis(μ-diphenylphosphido)-1,5-bis(tri-tert-butylphosphine)-Tetracopper","Molbank","2022","2022","1","M1334","","10.3390/M1334","","x-ray","0.71073","MoKα","","0.0533","0.0332","","","0.0787","0.0839","","","","","","0.951","","","","has coordinates","273453","2022-03-05","17:43:40",""
"1566569","10.5912","0.0005","18.7089","0.0006","16.071","0.0006","90","","102.093","0.004","90","","3113.8","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C28 H37 Cl4 I N2 S -","- C27 H36 Cl I N2 S -","- C108 H144 Cl4 I4 N8 S4 -","4","1","","Saab, Marina; Nahra, Fady; Van Hecke, Kristof","Charge-Transfer Adducts of Chalcogenourea Derivatives of N-Heterocyclic Carbenes with Iodine Monochloride","Molbank","2022","2022","1","M1344","","10.3390/M1344","","","1.54184","CuKα","","0.1","0.0628","","","0.1552","0.1758","","","","","","1.015","","","","has coordinates","273454","2022-03-05","17:44:11",""
"1566570","9.741","0.0001","16.9218","0.0001","19.8068","0.0002","90","","97.399","0.001","90","","3237.67","0.05","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C30 H42 Cl3 I N2 Se -","- C30 H42 Cl3 I N2 Se -","- C120 H168 Cl12 I4 N8 Se4 -","4","1","","Saab, Marina; Nahra, Fady; Van Hecke, Kristof","Charge-Transfer Adducts of Chalcogenourea Derivatives of N-Heterocyclic Carbenes with Iodine Monochloride","Molbank","2022","2022","1","M1344","","10.3390/M1344","","x-ray","1.54184","CuKα","","0.0329","0.0284","","","0.0673","0.0697","","","","","","1.036","","","","has coordinates","273455","2022-03-05","17:44:38",""
"1566571","9.6243","0.0003","9.859","0.0002","12.5952","0.0003","68.645","0.002","72.467","0.002","75.23","0.002","1047.06","0.05","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","Ethyl 7-acetyl-8a-methyl-3-(1-phenyl-1H-tetrazol-5-yl)-1,4,4a,5,6,8a- hexahydro-7H-pyrano[2,3-c]pyridazine-1-carboxylate","","- C20 H24 N6 O4 -","- C20 H24 N6 O4 -","- C40 H48 N12 O8 -","2","1","","Lopes, Susana M. M.; Lemos, Américo; Paixão, José A.; Pinho e Melo, Teresa M. V. D.","Ethyl 7-Acetyl-8a-methyl-3-(1-phenyl-1H-tetrazol-5-yl)-1,4,4a,5,6,8a-hexahydro-7H-pyrano[2,3-c]pyridazine-1-carboxylate","Molbank","2022","2022","1","M1338","","10.3390/M1338","","","0.71073","MoKα","","0.0931","0.0465","","","0.1115","0.1359","","","","","","1.002","","","","has coordinates,has disorder","273456","2022-03-05","17:45:02",""
"1566572","10.1989","0.0005","8.7455","0.0004","15.8721","0.0009","90","","99.068","0.005","90","","1398.01","0.12","298","0.1","298","0.1","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C26 H31 N O12 -","- C26 H31 N O12 -","- C52 H62 N2 O24 -","2","1","","Fitzgerald, Liam S.; O’Malley, Ciaran; Murphy, Paul V.","(1R,2R,3S,4R)-1-(Acetylamino)-2,4,5-tris(acetyloxy)-1-((2S)-4-(benzyloxy)-5-oxo-2,5-dihydrofuran-2-yl)pentan-3-yl Acetate","Molbank","2022","2022","1","M1337","","10.3390/M1337","","","0.71073","MoKα","","0.0959","0.0458","","","0.1076","0.1185","","","","","","0.795","","","","has coordinates,has disorder","273457","2022-03-05","17:45:26",""
"1566573","9.4547","0.0005","16.2237","0.0008","7.9004","0.0004","90","","104.169","0.003","90","","1174.98","0.1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H13 Cl N2 -","- C13 H13 Cl N2 -","- C52 H52 Cl4 N8 -","4","1","","Adeleke, Adesola A.; Omondi, Bernard","Crystal Structure of a Chiral Sec-Amine, 4-Chloro-N-(1-(pyridin-2-yl)ethyl)aniline","Molbank","2022","2022","1","M1335","","10.3390/M1335","","","0.71073","MoKα","","0.0375","0.0332","","","0.08","0.0829","","","","","","1.101","","","","has coordinates","273458","2022-03-05","17:45:49",""
"1566574","23.794","0.0011","5.347","0.0003","8.9367","0.0005","90","","96.216","0.004","90","","1130.3","0.1","200","","200","","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C11 H10 N4 O3 -","- C11 H10 N4 O3 -","- C44 H40 N16 O12 -","4","1","","Pokhodylo, Nazariy T.; Slyvka, Yuriy I.; Goreshnik, Evgeny A.; Obushak, Mykola D.","Ethyl 5-Formyl-1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculation","Molbank","2022","2022","1","M1340","","10.3390/M1340","","","1.54184","CuKα","","0.0347","0.0332","","","0.0887","0.0904","","","","","","1.072","","","","has coordinates","273459","2022-03-05","17:46:16",""