# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-14T11:46:37+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 = 2023 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
"1568599","20.845","0.0009","4.6353","0.0002","22.7163","0.0011","90","","107.329","0.005","90","","2095.29","0.17","100","2","100","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C12 H9 N5 -","- C12 H9 N5 -","- C96 H72 N40 -","8","1","","Ershov, Ivan S.; Esikov, Kirill A.; Nesterova, Olga M.; Skryl’nikova, Mariya A.; Khramchikhin, Andrey V.; Shmaneva, Nadezda T.; Chernov, Ivan S.; Chernova, Ekaterina N.; Puzyk, Aleksandra M.; Sivtsov, Eugene V.; Pavlyukova, Yuliya N.; Trifonov, Rostislav E.; Ostrovskii, Vladimir A.","3-(5-Phenyl-2H-tetrazol-2-yl)pyridine","Molbank","2023","2023","1","M1598","","10.3390/M1598","","x-ray","1.54184","CuKα","","0.0433","0.0386","","","0.0966","0.0996","","","","","","1.064","","","","has coordinates","281634","2023-03-05","21:04:46",""
"1569067","4.5908","0.0006","5.6201","0.0008","39.348","0.005","90","","90","","90","","1015.2","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C10 H13 Cl O3 -","- C10 H13 Cl O3 -","- C40 H52 Cl4 O12 -","4","1","","Bredikhin, Alexander A.; Bredikhina, Zemfira A.; Samigullina, Aida I.; Gubaidullin, Aidar T.","3-(2-Chloro-5-methylphenoxy)propane-1,2-diol","Molbank","2023","2023","2","M1624","","10.3390/M1624","","","0.71073","MoKα","","0.0458","0.037","","","0.065","0.0683","","","","","","1.059","","","","has coordinates","283542","2023-05-06","00:01:00",""
"1569068","5.4729","0.0009","8.7652","0.0014","21.37","0.003","90","","96.201","0.011","90","","1019.1","0.3","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H13 Cl O3 -","- C10 H13 Cl O3 -","- C40 H52 Cl4 O12 -","4","1","","Bredikhin, Alexander A.; Bredikhina, Zemfira A.; Samigullina, Aida I.; Gubaidullin, Aidar T.","3-(2-Chloro-5-methylphenoxy)propane-1,2-diol","Molbank","2023","2023","2","M1624","","10.3390/M1624","","","0.71073","MoKα","","0.1377","0.0768","","","0.1589","0.1863","","","","","","1.04","","","","has coordinates","283543","2023-05-06","00:01:19",""
"1569470","13.6616","0.0001","19.0942","0.0001","25.6524","0.0002","90","","101.455","0.001","90","","6558.33","0.08","100","0.1","100","0.1","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C44 H44 -","- C44 H44 -","- C352 H352 -","8","2","","Colon-Madera, Shakira I.; Jennings, Abby R.; Iacono, Scott T.; Balaich, Gary J.","4,5-Di-tert-butyl-1,3,6,8-tetraphenyl-4,5,8a,8b-tetrahydro-as-indacene","Molbank","2023","2023","2","M1663","","10.3390/M1663","","x-ray","1.54184","CuKα","","0.0417","0.0353","","","0.0883","0.0917","","","","","","1.047","","","","has coordinates","285029","2023-07-06","06:47:38",""
"1569471","13.6682","0.0001","19.089","0.0001","25.666","0.0001","90","","101.462","0.001","90","","6563.02","0.07","100.01","0.12","100.01","0.12","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C44 H44 -","- C44 H44 -","- C352 H352 -","8","2","","Colon-Madera, Shakira I.; Jennings, Abby R.; Iacono, Scott T.; Balaich, Gary J.","4,5-Di-tert-butyl-1,3,6,8-tetraphenyl-4,5,8a,8b-tetrahydro-as-indacene","Molbank","2023","2023","2","M1663","","10.3390/M1663","","x-ray","1.54184","CuKα","","0.0404","0.0371","","","0.0904","0.0926","","","","","","1.032","","","","has coordinates","285030","2023-07-06","06:49:20",""
"1569472","17.7427","0.0013","7.4326","0.0005","15.5351","0.0012","90","","100.659","0.007","90","","2013.3","0.3","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H15 Cl2 I N4 -","- C20 H15 Cl2 I N4 -","- C80 H60 Cl8 I4 N16 -","4","1","","Aragoni, M. Carla; Lippolis, Vito; Mancini, Annalisa; Pintus, Anna; Podda, Enrico; Orton, James B.; Coles, Simon J.; Arca, Massimiliano","2-(5,6-Diphenyl-1,2,4-Triazin-3-yl)pyridinium Dichloroiodate (I)","Molbank","2023","2023","2","M1662","","10.3390/M1662","","","0.71073","MoKα","","0.0335","0.027","","","0.0604","0.0634","","","","","","1.072","","","","has coordinates","285031","2023-07-06","06:51:03",""
"1570055","15.1011","0.001","48.312","0.003","4.2805","0.0004","90","","90","","90","","3122.9","0.4","93","","93","","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C14 H8 Cl2 O2 S3 -","- C14 H8 Cl2 O2 S3 -","- C112 H64 Cl16 O16 S24 -","8","0.5","","Aitken, R. Alan; Campbell, Alexandra H.; Fletcher, Chloé E.; Slawin, Alexandra M. Z.","2,2′-Trisulfanediyldibenzoyl Chloride","Molbank","2023","2023","3","M1731","","10.3390/M1731","","","0.71073","MoKα","","0.0314","0.0281","","","0.0705","0.072","","","","","","0.924","","","","has coordinates","286824","2023-10-06","16:27:58",""