# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-18T08:15:09+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 'Journal of Molecular Structure') AND volume = 697 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
"1549448","4.82","0.0002","9.782","0.0005","15.323","0.0009","90","","93.407","0.002","90","","721.19","0.06","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 N4 O2 -","- C7 H6 N4 O2 -","- C28 H24 N16 O8 -","4","1","","Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás","Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine","Journal of Molecular Structure","2004","697","1-3","65","","10.1016/j.molstruc.2004.03.022","","","0.7107","MoKα","","0.125","0.0756","","","0.1831","0.207","","","","","","1.054","","","","has coordinates","207930","2020-10-21","18:00:00",""
"1549449","16.136","0.0004","6.585","0.0002","10.538","0.0004","90","","125.15","0.0013","90","","915.54","0.05","173","2","173","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C9 H10 N4 O2 -","- C9 H10 N4 O2 -","- C36 H40 N16 O8 -","4","1","","Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás","Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine","Journal of Molecular Structure","2004","697","1-3","65","","10.1016/j.molstruc.2004.03.022","","","0.7107","MoKα","","0.0925","0.0547","","0.1793","0.1464","","","","1.038","1.079","1.079","","","","","has coordinates","207931","2020-10-21","18:00:00",""