# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T17:29:22+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 = 344 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
"1101126","10.679","0.002","5.814","0.001","13.794","0.003","90","","97.31","0.03","90","","849.5","0.4","293","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H9 N5 O3 -","- C6 H9 N5 O3 -","- C24 H36 N20 O12 -","4","1","","M. Purificación Sánchez; M. Angustias Romero; Juan M. Salas; Diego J. Cárdenas; José Molina; Miguel Quirós","Molecular orbital study of 8-azaxanthine derivatives and crystal structure of 1,3-dimethyl-8-azaxanthine monohydrate","Journal of Molecular Structure","1995","344","","257","264","10.1016/0022-2860(94)08436-L","","","","","","","0.081","","","0.035","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:52",""