# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T03:54:14+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 'The Journal of Physical Chemistry A') AND volume = 107 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
"1507225","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.069","0.033","","","","0.024","","","","","","1.9","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507226","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.07","0.034","","","","0.025","","","","","","2","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507227","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.07","0.034","","","","0.025","","","","","","2","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507228","28.0503","0.001","8.5232","0.0003","22.6161","0.0008","90","","124.742","0.001","90","","4443.1","0.3","100","2","100","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","9-ethynylfluoren-9-ol","","- C15 H10 O -","- C30 H20 O2 -","- C240 H160 O16 -","8","1","","Overgaard, Jacob; Waller, Mark P.; Platts, James A.; Hibbs, David E.","Influence of Crystal Effects on Molecular Charge Densities in a Study of 9-Ethynyl-9-fluorenol","The Journal of Physical Chemistry A","2003","107","50","11201","","10.1021/jp036269x","","","0.7107","MoKα","","0.07","0.034","","","","0.025","","","","","","1.98","","","","has coordinates","176729","2020-10-21","18:00:00",""