# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T05:06:34+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 letters') AND volume = 7 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
"8000227","10.73807","0.00019","18.8417","0.0003","27.9758","0.0005","90","","90","","90","","5660.16","0.17","123","","123","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C66 H78 O6 -","- C66 H78 O6 -","- C264 H312 O24 -","4","1","","Kosaka, Tomoyo; Inoue, Yoshihisa; Mori, Tadashi","Toroidal Interaction and Propeller Chirality of Hexaarylbenzenes. Dynamic Domino Inversion Revealed by Combined Experimental and Theoretical Circular Dichroism Studies.","The journal of physical chemistry letters","2016","7","5","783","788","10.1021/acs.jpclett.6b00179","","","1.54187","CuKα","","","0.0661","","","","0.1876","","","","","","1.055","","","","has coordinates","177426","2020-10-21","18:00:00",""
"8000228","14.5496","0.0009","25.3475","0.0014","10.4535","0.0007","90","","100.915","0.003","90","","3785.5","0.4","123","","123","","","","","","","","","3","C 1 c 1","C -2yc","9","","","","- C48 H42 O6 -","- C48 H42 O6 -","- C192 H168 O24 -","4","1","","Kosaka, Tomoyo; Inoue, Yoshihisa; Mori, Tadashi","Toroidal Interaction and Propeller Chirality of Hexaarylbenzenes. Dynamic Domino Inversion Revealed by Combined Experimental and Theoretical Circular Dichroism Studies.","The journal of physical chemistry letters","2016","7","5","783","788","10.1021/acs.jpclett.6b00179","","","1.54187","CuKα","","0.218","0.064","","","0.121","0.1767","","","","","","0.846","","","","has coordinates","177426","2020-10-21","18:00:00",""
"8000231","22.9575","0.0012","13.5678","0.0007","10.0581","0.0005","90","","90","","90","","3132.9","0.3","90","","90","","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C37 H39 N2 O2 -","- C37 H39 N2 O2 -","- C148 H156 N8 O8 -","4","1","","Kobayashi, Yoichi; Shima, Kentaro; Mutoh, Katsuya; Abe, Jiro","Fast Photochromism Involving Thermally-Activated Valence Isomerization of Phenoxyl-Imidazolyl Radical Complex Derivatives.","The journal of physical chemistry letters","2016","7","16","3067","3072","10.1021/acs.jpclett.6b01271","","","0.71073","MoKα","","0.0553","0.0486","","","0.1231","0.128","","","","","","0.99","","","","has coordinates,has disorder","186255","2020-10-21","18:00:00",""
"8000232","14.2277","0.0006","17.004","0.0009","17.1275","0.0006","95.533","0.002","91.1547","0.0014","104.605","0.002","3986.8","0.3","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","","","- C51 H51.42 N2 O -","- C51 H51.4255 N2 O -","- C204 H205.702 N8 O4 -","4","2","","Kobayashi, Yoichi; Shima, Kentaro; Mutoh, Katsuya; Abe, Jiro","Fast Photochromism Involving Thermally-Activated Valence Isomerization of Phenoxyl-Imidazolyl Radical Complex Derivatives.","The journal of physical chemistry letters","2016","7","16","3067","3072","10.1021/acs.jpclett.6b01271","","","0.71073","MoKα","","0.0875","0.0609","","","0.1584","0.178","","","","","","1.03","","","","has coordinates,has disorder","186255","2020-10-21","18:00:00",""
"8000233","8.8117","0.0008","8.8117","0.0008","12.674","0.002","90","","90","","90","","984.1","0.2","180","2","180","2","","","","","","","","3","I 4/m c m","-I 4 2c","140","","","","- I6 N8 Pb2 -","- I6 N8 Pb2 -","- I12 N16 Pb4 -","2","0.0625","","G, Sharada; Mahale, Pratibha; Kore, Bhushan P.; Mukherjee, Somdutta; Pavan, Mysore S.; De, Chandan; Ghara, Somnath; Sundaresan, A.; Pandey, Anshu; Guru Row, Tayur N.; Sarma, D. D.","Is CH3NH3PbI3 Polar?","The journal of physical chemistry letters","2016","7","13","2412","2419","10.1021/acs.jpclett.6b00803","","","0.71073","MoKα","","0.0684","0.0612","","","0.1898","0.1962","","","","","","0.972","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000234","8.8767","0.0009","12.64","0.0014","8.5879","0.001","90","","90","","90","","963.58","0.18","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C H6 I3 N Pb -","- C H6 I3 N Pb -","- C4 H24 I12 N4 Pb4 -","4","0.5","","G, Sharada; Mahale, Pratibha; Kore, Bhushan P.; Mukherjee, Somdutta; Pavan, Mysore S.; De, Chandan; Ghara, Somnath; Sundaresan, A.; Pandey, Anshu; Guru Row, Tayur N.; Sarma, D. D.","Is CH3NH3PbI3 Polar?","The journal of physical chemistry letters","2016","7","13","2412","2419","10.1021/acs.jpclett.6b00803","","","0.71073","MoKα","","0.0918","0.0688","","","0.2354","0.2437","","","","","","1.068","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000349","6.6764","0.001","13.184","0.003","17.361","0.003","73.665","0.009","83.571","0.01","83.54","0.01","1452","0.5","383","2","383","2","","","","","","","","3","P -1","-P 1","2","","","","- C60 H86 O6 -","- C60 H86 O6 -","- C60 H86 O6 -","1","0.5","","Roy, Syamantak; Hazra, Arpan; Bandyopadhyay, Arkamita; Raut, Devraj; Madhuri, P. Lakshmi; Rao, D. S. Shankar; Ramamurty, Upadrasta; Pati, Swapan Kumar; Krishna Prasad, S.; Maji, Tapas Kumar","Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic π-System: Structure-Property Correlations Through Nanoindentation and DFT Calculations.","The journal of physical chemistry letters","2016","7","20","4086","4092","10.1021/acs.jpclett.6b01891","","","0.71073","MoKα","","0.4051","0.137","","","0.2264","0.3438","","","","","","1.018","","","","has coordinates","236642","2020-10-21","18:00:00",""
"8000350","7.1245","0.0003","12.6264","0.0006","16.7681","0.001","101.132","0.002","101.941","0.002","103.882","0.002","1385.09","0.12","298","2","298","2","","","","","","","","3","P -1","-P 1","2","","","","- C60 H86 O6 -","- C60 H86 O6 -","- C60 H86 O6 -","1","0.5","","Roy, Syamantak; Hazra, Arpan; Bandyopadhyay, Arkamita; Raut, Devraj; Madhuri, P. Lakshmi; Rao, D. S. Shankar; Ramamurty, Upadrasta; Pati, Swapan Kumar; Krishna Prasad, S.; Maji, Tapas Kumar","Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic π-System: Structure-Property Correlations Through Nanoindentation and DFT Calculations.","The journal of physical chemistry letters","2016","7","20","4086","4092","10.1021/acs.jpclett.6b01891","","","0.71073","MoKα","","0.1568","0.0668","","","0.1798","0.2436","","","","","","1.017","","","","has coordinates","236643","2020-10-21","18:00:00",""
"8000351","5.6873","0.0004","11.0563","0.0009","21.3282","0.0017","76.848","0.002","83.218","0.002","89.785","0.003","1296.44","0.17","110","2","110","2","","","","","","","","3","P -1","-P 1","2","","","","- C60 H86 O6 -","- C60 H86 O6 -","- C60 H86 O6 -","1","0.5","","Roy, Syamantak; Hazra, Arpan; Bandyopadhyay, Arkamita; Raut, Devraj; Madhuri, P. Lakshmi; Rao, D. S. Shankar; Ramamurty, Upadrasta; Pati, Swapan Kumar; Krishna Prasad, S.; Maji, Tapas Kumar","Reversible Polymorphism, Liquid Crystallinity, and Stimuli-Responsive Luminescence in a Bola-amphiphilic π-System: Structure-Property Correlations Through Nanoindentation and DFT Calculations.","The journal of physical chemistry letters","2016","7","20","4086","4092","10.1021/acs.jpclett.6b01891","","","0.71073","MoKα","","0.0985","0.0542","","","0.1465","0.2084","","","","","","1.067","","","","has coordinates","236645","2020-10-21","18:00:00",""
"8000352","8.1868","0.0007","8.2071","0.0007","29.482","0.003","84.999","0.007","84.042","0.006","63.879","0.005","1767.1","0.3","150","2","150","2","","","","","","","","7","P -1","-P 1","2","","","","- C31 H51 B Cl Co N9 O3 -","- C31 H51 B Cl Co N9 O3 -","- C62 H102 B2 Cl2 Co2 N18 O6 -","2","1","","Pavlov, Alexander A.; Nelyubina, Yulia V.; Kats, Svitlana V.; Penkova, Larysa V.; Efimov, Nikolay N.; Dmitrienko, Artem O.; Vologzhanina, Anna V.; Belov, Alexander S.; Voloshin, Yan Z.; Novikov, Valentin V.","Polymorphism in a Cobalt-Based Single-Ion Magnet Tuning Its Barrier to Magnetization Relaxation.","The journal of physical chemistry letters","2016","7","20","4111","4116","10.1021/acs.jpclett.6b02091","","","1.54178","CuKα","","0.1516","0.1451","","","0.3514","0.3567","","","","","","2.465","","","","has coordinates","236647","2020-10-21","18:00:00",""
"8000353","32.44","0.007","8.0312","0.0016","13.936","0.003","90","","90.734","0.004","90","","3630.5","1.3","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C31 H51 B Cl Co N9 O3 -","- C31 H51 B Cl Co N9 O3 -","- C124 H204 B4 Cl4 Co4 N36 O12 -","4","1","","Pavlov, Alexander A.; Nelyubina, Yulia V.; Kats, Svitlana V.; Penkova, Larysa V.; Efimov, Nikolay N.; Dmitrienko, Artem O.; Vologzhanina, Anna V.; Belov, Alexander S.; Voloshin, Yan Z.; Novikov, Valentin V.","Polymorphism in a Cobalt-Based Single-Ion Magnet Tuning Its Barrier to Magnetization Relaxation.","The journal of physical chemistry letters","2016","7","20","4111","4116","10.1021/acs.jpclett.6b02091","","","0.71073","MoKα","","0.0989","0.0753","","","0.1816","0.1975","","","","","","1.012","","","","has coordinates","236648","2020-10-21","18:00:00",""
"8000354","4.266","0.005","13.533","0.005","19.669","0.005","90","0.005","90","0.005","90","0.005","1135.5","1.4","296","2","296","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C16 H9 Br -","- C16 H9 Br -","- C64 H36 Br4 -","4","1","","Philip, Abbey M.; Mallia, Ajith R.; Hariharan, Mahesh","Prolonged Charge Separated States in Twisted Stacks of All-Carbon Donor and Acceptor Chromophores.","The journal of physical chemistry letters","2016","7","22","4751","4756","10.1021/acs.jpclett.6b02310","","","0.71073","MoKα","","0.0591","0.0379","","","0.0744","0.0851","","","","","","1.1","","","","has coordinates","236650","2020-10-21","18:00:00",""
"8000355","30.4984","0.0011","3.9613","0.0002","16.2415","0.0006","90","","92.412","0.003","90","","1960.45","0.14","296","2","296","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C32 H18 -","- C32 H18 -","- C128 H72 -","4","1","","Philip, Abbey M.; Mallia, Ajith R.; Hariharan, Mahesh","Prolonged Charge Separated States in Twisted Stacks of All-Carbon Donor and Acceptor Chromophores.","The journal of physical chemistry letters","2016","7","22","4751","4756","10.1021/acs.jpclett.6b02310","","","0.71073","MoKα","","0.1065","0.0489","","","0.1106","0.1373","","","","","","1.011","","","","has coordinates","236650","2020-10-21","18:00:00",""