# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-11-06T16:29:43+01:00
# 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 = 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
"1507136","22.261","0.009","7.709","0.003","20.227","0.008","90","","116.454","0.004","90","","3108","2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Coumarin 487","","","- C19 H23 N O2 -","- C19 H23 N O2 -","- C152 H184 N8 O16 -","8","2","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.0758","0.0517","","","0.1184","0.136","","","","","","0.918","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507137","11.466","0.002","15.725","0.003","18.776","0.006","90","","119.73","0.02","90","","2939.8","1.3","180","2","180","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Coumarin 498","","","- C16 H17 N O4 S -","- C16 H17 N O4 S -","- C128 H136 N8 O32 S8 -","8","2","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.0915","0.0515","","","0.1065","0.124","","","","","","1.057","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507138","11.4302","0.0008","13.0417","0.0009","10.2164","0.0007","90","","92.823","0.003","90","","1521.1","0.18","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Coumarin 510","","","- C20 H18 N2 O2 -","- C20 H18 N2 O2 -","- C80 H72 N8 O8 -","4","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.088","0.0547","","","0.1378","0.154","","","","","","0.909","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507139","13.1252","0.0004","7.3464","0.0002","17.3911","0.0007","90","","97.2558","0.0012","90","","1663.47","0.1","180","2","180","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Coumarin 525","","","- C22 H18 N2 O3 -","- C22 H18 N2 O3 -","- C88 H72 N8 O12 -","4","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; Radia, Jignesh; Zeidler, Anita","Molecular origins of optoelectronic properties in coumarin dyes: toward designer solar cell and laser applications.","The journal of physical chemistry. A","2012","116","1","727","737","10.1021/jp209925y","","","0.71073","MoKα","","0.0794","0.0525","","","0.1191","0.1363","","","","","","1.018","","","","has coordinates,has disorder","301775","2025-08-18","14:03:04",""
"1507140","7.9847","0.0003","14.6576","0.0006","14.3889","0.0006","90","","100.521","0.002","90","","1655.72","0.12","100","2","100","2","","","","","","","synthesis as described","3","P 1 21/n 1","-P 2yn","14","","","","- C12 O12 Ru3 -","- C12 O12 Ru3 -","- C48 O48 Ru12 -","4","1","","Farrugia, Louis J.; Senn, Hans Martin","On the unusual weak intramolecular C...C interactions in Ru3(CO)12: a case of bond path artifacts introduced by the multipole model?","The journal of physical chemistry. A","2012","116","1","738","746","10.1021/jp2100039","","x-ray","0.71073","MoKα","","0.017","0.014","","","","0.014","","","","","","1.458","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508254","9.8347","0.0002","12.3153","0.0002","13.6788","0.0002","94.438","0.001","108.137","0.001","94.692","0.001","1559.87","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C34 H47 N4 O Si1.5 -","- C34 H47 N4 O Si1.5 -","- C68 H94 N8 O2 Si3 -","2","1","","Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.","Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.","The journal of physical chemistry. A","2012","116","34","8718","8730","10.1021/jp3025182","","","0.71073","MoKα","","0.0523","0.0394","","","0.1058","0.1126","","","","","","1.335","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508255","12.9596","0.0002","17.7729","0.0005","21.9722","0.0006","78.856","0.001","74.009","0.001","72.145","0.001","4597.8","0.2","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C100 H110 N16 O3 Si4 -","- C100 H110 N16 O3 Si4 -","- C200 H220 N32 O6 Si8 -","2","1","","Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.","Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.","The journal of physical chemistry. A","2012","116","34","8718","8730","10.1021/jp3025182","","","0.71073","MoKα","","0.1345","0.0742","","","0.1897","0.235","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508256","14.3609","0.0012","19.9352","0.0016","21.5817","0.0018","87.529","0.002","74.499","0.002","76.1","0.002","5778","0.8","299","2","299","2","","","","","","","","5","P -1","-P 1","2","","","","- C132 H126 N24 O4 Si5 -","- C132 H126 N24 O4 Si5 -","- C264 H252 N48 O8 Si10 -","2","1","","Yang, Yang; Kennedy, Vance O.; Updegraph, 3rd, James B; Samas, Brian; Macikenas, Dainius; Chaloux, Brian; Miller, Jacob A.; Van Goethem, Erika M.; Kenney, Malcolm E.","Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines.","The journal of physical chemistry. A","2012","116","34","8718","8730","10.1021/jp3025182","","","0.71073","MoKα","","0.2466","0.0673","","","0.085","0.1075","","","","","","0.814","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508257","20.251","0.002","20.251","0.002","20.251","0.002","90","","90","","90","","8305","1.4","100","2","100","2","","","","","","","","4","P m -3 m","-P 4 2 3","221","","","","- C108 H36 O110 Zn22 -","- C108 H36 O110 Zn22 -","- C108 H36 O110 Zn22 -","1","0.0208333","","Larsen, Randy W.; Wojtas, Lukasz","Photophysical studies of Ru(II)tris(2,2'-bipyridine) confined within a Zn(II)-trimesic acid polyhedral metal-organic framework.","The journal of physical chemistry. A","2012","116","30","7830","7835","10.1021/jp302979a","","","0.40656","","","0.1037","0.0987","","","0.2054","0.207","","","","","","0.932","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508258","6.749","0.0007","26.529","0.003","15.082","0.0016","90","","90","","90","","2700.3","0.5","293","2","293","2","","","","","","","","3","C m c a","-C 2ac 2","64","","","","- C14 H14 O6 -","- C14 H14 O6 -","- C112 H112 O48 -","8","","","Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.","C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.","The journal of physical chemistry. A","2012","116","29","7718","7725","10.1021/jp304009g","","","0.71073","MoKα","","0.0721","0.0547","","","0.1354","0.1491","","","","","","1.067","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508259","20.363","0.003","9.604","0.0017","13.438","0.003","90","","114.767","0.004","90","","2386.3","0.8","172","2","172","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C12 H8 Cl2 O4 -","- C12 H8 Cl2 O4 -","- C96 H64 Cl16 O32 -","8","1","","Sigalov, Mark V.; Doronina, Evgeniya P.; Sidorkin, Valery F.","C(Ar)-h···o hydrogen bonds in substituted isobenzofuranone derivatives: geometric, topological, and NMR characterization.","The journal of physical chemistry. A","2012","116","29","7718","7725","10.1021/jp304009g","","","0.71073","MoKα","","0.0425","0.0306","","","0.0768","0.0833","","","","","","1.03","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508262","14.651","0.003","15.895","0.003","27.762","0.006","90","","101.73","0.03","90","","6330","2","123","2","123","1","","","","","","","see text","6","P 1 21/n 1","-P 2yn","14","B_PP","py-DPH2PH2(BF4)(H2O)","","- C37 H32 B F4 N2 O1.5 -","- C37 H32 B F4 N2 O1.5 -","- C296 H256 B8 F32 N16 O12 -","8","2","","Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P","Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features.","The journal of physical chemistry. A","2012","116","30","7880","7891","10.1021/jp3043158","","x-ray","0.71073","MoKα","","0.0814","0.0606","","","0.1772","0.1888","","","","","","1.523","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508263","7.925","0.0016","16.055","0.003","17.098","0.003","114.32","0.03","100.04","0.03","96.16","0.03","1912.8","0.9","293","2","293","2","","","","","","","see text","5","P -1","-P 1","2","F_Q_XT","MedBQNTH2 2(PF6)","","- C38 H30 F12 N2 P2 -","- C38 H30 F12.002 N2 P2 -","- C76 H60 F24.004 N4 P4 -","2","1","","Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P","Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features.","The journal of physical chemistry. A","2012","116","30","7880","7891","10.1021/jp3043158","","x-ray","0.71073","MoKα","","0.1512","0.0925","","","0.2342","0.2593","","","","","","1.487","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508540","14.6043","0.0005","22.5308","0.001","23.7796","0.0008","90","","90","","90","","7824.6","0.5","130","2","130","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","TAT001CF3","TAT001CF3","","- C21 H26 F3 N O -","- C21 H26 F3 N O -","- C336 H416 F48 N16 O16 -","16","2","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.2265","0.0766","","","0.1623","0.2286","","","","","","0.918","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508541","10.0062","0.001","11.1917","0.0009","16.797","0.0015","90","","102.784","0.004","90","","1834.4","0.3","130","2","130","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","HOArCH2pyCH3","HOArCH2pyCH3","","- C21 H29 N O -","- C21 H29 N O -","- C84 H116 N4 O4 -","4","1","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1114","0.0624","","","0.1416","0.1693","","","","","","1.02","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508542","10.9713","0.0006","12.6281","0.0007","14.4453","0.0011","89.791","0.002","97.735","0.003","112.271","0.005","1832.8","0.2","130","2","130","2","","","","","","","","5","P -1","-P 1","2","HOARpyCF3","HOARpyCF3","","- C20 H24 F3 N O -","- C20 H24 F3 N O -","- C80 H96 F12 N4 O4 -","4","2","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1131","0.065","","","0.1581","0.1825","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508543","9.625","0.0003","26.794","0.0004","6.906","0.0014","90","","90","","90","","1781","0.4","130","2","130","2","","","","","","","","4","P b c m","-P 2c 2b","57","HOArpyCH3","HOArpyCH3","","- C20 H27 N O -","- C20 H27 N O -","- C80 H108 N4 O4 -","4","0.5","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1252","0.0607","","","0.13","0.152","","","","","","0.999","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508544","18.8396","0.0014","6.9526","0.00059","14.9354","0.0015","90","","107.219","0.0032","90","","1868.6","0.3","130","2","130","2","","","","","","","","4","C 1 2/m 1","-C 2y","12","HOArpyNMe2","HOArpyNMe2","","- C21 H32 N2 O -","- C21 H32 N2 O -","- C84 H128 N8 O4 -","4","0.5","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.1318","0.0698","","","0.1687","0.1965","","","","","","0.975","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508545","6.043","0.0017","10.138","0.003","15.059","0.005","79.706","0.005","81.949","0.006","76.489","0.005","877.9","0.5","208","2","208","2","","","","","","","","4","P -1","-P 1","2","HOArpyNO2","","","- C19 H24 N2 O3 -","- C19 H24 N2 O3 -","- C38 H48 N4 O6 -","2","1","","Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M.","Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols.","The journal of physical chemistry. A","2012","116","50","12249","12259","10.1021/jp311388n","","","0.71073","MoKα","","0.0965","0.0794","","","0.1589","0.1663","","","","","","1.208","","","","has coordinates","301775","2025-08-18","14:03:05",""