# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T19:47:40+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 'Journal of Molecular Structure') AND volume = 1149 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
"1547307","10.3252","0.0003","13.8631","0.0004","16.9586","0.0003","101.243","0.001","92.514","0.001","109.471","0.001","2229.09","0.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","bis(pefloxacinium 2-thiobarbiturate) hydrate","","- C21 H25 F N5 O7.28 -","- C21 H25 F N5 O7.2805 -","- C84 H100 F4 N20 O29.122 -","4","2","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin","Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra","Journal of Molecular Structure","2017","1149","0","367","372","10.1016/j.molstruc.2017.08.011","","","0.71073","MoKα","","0.0747","0.055","","","0.1704","0.1891","","","","","","1.039","","","","has coordinates","216710","2020-10-21","18:00:00",""
"1547308","12.0768","0.0009","14.712","0.0011","12.2222","0.0009","90","","95.109","0.003","90","","2162.9","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","pefloxacinium 2-thiobarbiturate","","- C21 H24 F N5 O5 S -","- C21 H24 F N5 O5 S -","- C84 H96 F4 N20 O20 S4 -","4","1","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin","Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra","Journal of Molecular Structure","2017","1149","0","367","372","10.1016/j.molstruc.2017.08.011","","","0.71073","MoKα","","0.0725","0.0468","","","0.1116","0.1256","","","","","","1.06","","","","has coordinates","201173","2020-10-21","18:00:00",""
"1547309","8.4651","0.0006","9.3753","0.0006","15.8077","0.0009","89.484","0.002","88.735","0.002","78.147","0.002","1227.48","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","2-thiobarbiturate trihydrate","","- C21 H30 F N5 O8 S -","- C21 H30 F N5 O8 S -","- C42 H60 F2 N10 O16 S2 -","2","1","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin","Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra","Journal of Molecular Structure","2017","1149","0","367","372","10.1016/j.molstruc.2017.08.011","","","0.71073","MoKα","","0.1218","0.0523","","","0.106","0.1336","","","","","","0.905","","","","has coordinates","201174","2020-10-21","18:00:00",""