# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-05-16T07:17:20+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 'Molbank') AND volume = 2021 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
"1560280","4.8832","0.0007","7.5868","0.0012","35.478","0.006","90","","90","","90","","1314.4","0.4","93","","93","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C11 H16 O7 -","- C11 H16 O7 -","- C44 H64 O28 -","4","1","","Aitken, R.; Haslett, Oliver; Slawin, Alexandra","(S)-1-(Ethoxycarbonyl)ethyl(2R,5S)-2,5-dimethyl-1,3-dioxolan-4-one-2-carboxylate","Molbank","2021","2021","1","M1178","","10.3390/M1178","","","0.71075","MoKα","","0.0385","0.036","","","0.0882","0.0899","","","","","","1.048","","","","has coordinates","301787","2025-08-18","22:19:32",""
"1562367","7.208","0.002","7.208","0.002","23.094","0.007","90","","90","","90","","1199.9","0.6","93","","93","","","","","","","","","3","I -4 2 d","I -4 2bw","122","","","","- C5 H12 N2 -","- C5 H12 N2 -","- C40 H96 N16 -","8","0.5","","Aitken, R. Alan; Sonecha, Dheirya K.; Slawin, Alexandra M. Z.","Homopiperazine (Hexahydro-1,4-diazepine)","Molbank","2021","2021","2","M1200","","10.3390/M1200","","","0.71075","MoKα","","0.0649","0.0637","","","0.1633","0.1641","","","","","","1.137","","","","has coordinates","264976","2021-05-06","00:15:19",""
"1563958","4.5333","0.0007","21.946","0.004","15.968","0.003","90","","95.627","0.004","90","","1581","0.5","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H18 N2 O5 -","- C18 H18 N2 O5 -","- C72 H72 N8 O20 -","4","1","","Spesivaya, Ekaterina S.; Lupanova, Ida A.; Konshina, Dzhamilya N.; Konshin, Valery V.","1,2-Bis(4-(1,3-dioxolan-2-yl)phenyl)diazene Oxide","Molbank","2021","2021","2","M1224","","10.3390/M1224","","","0.71073","MoKα","","0.1119","0.0636","","","0.1395","0.1635","","","","","","1.03","","","","has coordinates,has disorder","267265","2021-07-06","02:34:26",""
"1564550","9.1724","0.0014","17.714","0.004","4.444","0.0009","90","","90","","90","","722.1","0.2","173","","173","","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C7 H6 Cl2 -","- C7 H6 Cl2 -","- C28 H24 Cl8 -","4","1","","Aitken, R. Alan; Slawin, Alexandra M. Z.","4-Chlorobenzyl Chloride","Molbank","2021","2021","3","M1265","","10.3390/M1265","","","0.71073","MoKα","","0.1195","0.0734","","","0.1874","0.2261","","","","","","0.983","","","","has coordinates","268995","2021-09-07","03:32:23",""
"1564852","9.62321","0.00017","5.73648","0.0001","45.1254","0.0008","90","","91.229","0.006","90","","2490.5","0.08","123","","123","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H24 O3 Se2 -","- C30 H24 O3 Se2 -","- C120 H96 O12 Se8 -","4","1","","Kodama, Shintaro; Hung, Vu Thai; Saeki, Tomokazu; Mihara, Kei; Yamamoto, Yuki; Sonoda, Motohiro; Nomoto, Akihiro; Ogawa, Akiya","2,2-Bis(phenylselanyl)-1-(p-tolyl)vinyl 2-Oxo-2-(p-tolyl)acetate","Molbank","2021","2021","4","M1283","","10.3390/M1283","","","0.71075","MoKα","","0.0308","0.0264","","","0.0652","0.0672","","","","","","1.054","","","","has coordinates","269816","2021-10-07","04:41:33",""
"1564853","13.297","0.008","5.033","0.003","13.789","0.009","90","","90","","90","","922.8","1","93","","93","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C9 H11 Br O2 -","- C9 H11 Br O2 -","- C36 H44 Br4 O8 -","4","1","","Aitken, R. Alan; Saab, Elizabeth A.; Slawin, Alexandra M. Z.","2,6-Dimethoxybenzyl Bromide","Molbank","2021","2021","3","M1277","","10.3390/M1277","","","0.71075","MoKα","","0.0281","0.0269","","","0.0654","0.0658","","","","","","1.084","","","","has coordinates","269817","2021-10-07","04:41:56",""