# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-03-29T09:07:11+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 modeling') AND volume = 18 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
"1549447","26.673","0.005","5.3966","0.0011","16.522","0.003","90","","95.49","0.03","90","","2367.3","0.8","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","DTLM","","","- C9 H11 N5 O S2 -","- C9 H11 N5 O S2 -","- C72 H88 N40 O8 S16 -","8","1","","Illán-Cabeza, Nuria A; Peña-Ruiz, Tomás; Moreno-Carretero, Miguel N","XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N'-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability.","Journal of molecular modeling","2012","18","2","815","824","10.1007/s00894-011-1109-1","","","0.71073","MoKα","","0.0657","0.0461","","","0.1244","0.1465","","","","","","1.042","","","","has coordinates","301779","2025-08-18","16:07:24",""