# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-05-04T16:52:03+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 'J. Phys. Chem. C') AND volume = 116 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
"1508229","9.3227","0.0001","10.6215","0.0002","13.2099","0.0002","76.492","0.001","69.406","0.001","78.765","0.002","1181.44","0.03","100","","100","","","","","","","","Synthesized by the authors. See text","3","P -1","-P 1","2","","","","- C26 H26 O8 -","- C26 H26 O8 -","- C52 H52 O16 -","2","1","","Hui Zhou; Thierry Maris; James D. Wuest","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","J. Phys. Chem. C","2012","116","","13052","13062","10.1021/jp300029z","","","1.54178","CuKα","","0.0415","0.0412","","","0.106","0.1064","","","","","","1.158","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508230","9.0092","0.0002","9.5914","0.0002","10.1026","0.0001","70.319","0.002","66.113","0.001","65.792","0.001","712.59","0.02","100","2","100","2","","","","","","","Synthesized by the authors. See text","3","P -1","-P 1","2","","","","- C34 H30 O8 -","- C34 H30 O8 -","- C34 H30 O8 -","1","0.5","","Hui Zhou; Thierry Maris; James D. Wuest","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","J. Phys. Chem. C","2012","116","","13052","13062","10.1021/jp300029z","","","1.54178","CuKα","","0.042","0.0419","","","0.1011","0.1012","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508231","10.2725","0.0002","15.2009","0.0003","23.731","0.0004","90","","95.896","0.001","90","","3686.02","0.12","100","2","100","2","","","","","","","Synthesized by the authors. See text","4","P 1 21 1","P 2yb","4","","","","- C41 H35 Cl3 O8 -","- C41 H35 Cl3 O8 -","- C164 H140 Cl12 O32 -","4","2","","Hui Zhou; Thierry Maris; James D. Wuest","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","J. Phys. Chem. C","2012","116","","13052","13062","10.1021/jp300029z","","","1.54178","CuKα","","0.0284","0.0282","","","0.0761","0.0763","","","","","","1.035","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508232","9.0194","0.0007","10.271","0.0012","13.3188","0.0011","67.405","0.005","73.348","0.003","64.216","0.004","1015.07","0.17","100","","100","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C44 H36 Cl6 O8 -","- C44 H36 Cl6 O8 -","- C44 H36 Cl6 O8 -","1","0.5","","Hui Zhou; Thierry Maris; James D. Wuest","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","J. Phys. Chem. C","2012","116","","13052","13062","10.1021/jp300029z","","","1.54178","CuKα","","0.044","0.0415","","","0.1132","0.1155","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""