# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-08-29T10:51:09+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 'The Journal of Physical Chemistry A') AND volume = 117 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
"1511825","5.59928","0.0001","24.2233","0.0005","19.9883","0.0004","90","","91.9071","0.0008","90","","2709.57","0.09","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H3.3333 N6 O2.6667 -","- C8 H3.33333 N6 O2.66667 -","- C96 H40 N72 O32 -","12","3","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0397","","","","0.1121","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511826","12.4315","0.0005","25.1447","0.0012","7.779","0.0003","90","","90","","90","","2431.61","0.18","100","","100","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C26 H25 N9 O2 -","- C26 H25 N9 O2 -","- C104 H100 N36 O8 -","4","1","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0476","","","","0.081","","","","","","0.869","","","","has coordinates","301776","2025-08-18","14:47:40",""
"1511827","7.098","0.00017","8.88601","0.00016","17.7107","0.0004","91.29","0.001","94.207","0.0012","93.309","0.0011","1111.8","0.04","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C23 H26 N9 O2 -","- C23 H26 N9 O2 -","- C46 H52 N18 O4 -","2","1","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.063","","","","0.2047","","","","","","1.029","","","","has coordinates","301776","2025-08-18","14:47:40",""
"1511828","12.4709","0.0003","6.73238","0.00012","15.9897","0.0003","90","","113.534","0.0007","90","","1230.81","0.04","113","","113","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C11 H4 N6 O2 S2 -","- C11 H4 N6 O2 S2 -","- C44 H16 N24 O8 S8 -","4","1","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0361","","","","0.0954","","","","","","1.071","","","","has coordinates","301776","2025-08-18","14:47:40",""
"1511829","19.5748","0.0004","12.6306","0.0003","10.3215","0.0003","90","","95.1121","0.0012","90","","2541.75","0.11","100","","100","","","","","","","","","4","C 1 2/m 1","-C 2y","12","","","","- C24 H37 N7 O2 -","- C24 H37 N7 O2 -","- C96 H148 N28 O8 -","4","0.5","","Sakai, Ken-ichi; Nagahara, Kenta; Yoshii, Yuuya; Hoshino, Norihisa; Akutagawa, Tomoyuki","Structural and Spectroscopic Study of 6,7-Dicyano-Substituted Lumazine with High Electron Affinity and Proton Acidity","The Journal of Physical Chemistry A","2013","117","17","3614","","10.1021/jp401528c","","","1.54187","CuKα","","","0.0762","","","","0.2391","","","","","","0.975","","","","has coordinates","301776","2025-08-18","14:47:40",""
"1512139","17.687","0.004","19.45","0.005","20.114","0.005","99.442","0.004","100.995","0.004","115.031","0.004","5917","3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C84 H96 Cl16 Cu4 N24 O52 -","- C84 H96 Cl16 Cu4 N24 O52 -","- C168 H192 Cl32 Cu8 N48 O104 -","2","1","","Mitra, Monojit; Manna, Prankrishna; Das, Amrita; Seth, Saikat Kumar; Helliwell, Madeleine; Bauzá, Antonio; Choudhury, Somnath Ray; Frontera, Antonio; Mukhopadhyay, Subrata","On the Importance of Unprecedented Lone Pair–Salt Bridge Interactions in Cu(II)–Malonate–2-Amino-5-Chloropyridine–Perchlorate Ternary System","The Journal of Physical Chemistry A","2013","117","28","5802","","10.1021/jp4046066","","","0.71073","MoKα","","0.0984","0.0574","","","0.1189","0.1366","","","","","","1.017","","","","has coordinates,has disorder","301776","2025-08-18","14:47:41",""