# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-03-25T23:04:36+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 'Journal of Physical Chemistry C') AND volume = 112 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
"1504352","9.841","0.0006","14.0813","0.0008","14.0276","0.0008","90","","90","","90","","1943.9","0.2","293","2","293","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C19 H6 Cl N6 O3 Re -","- C19 H6 Cl N6 O3 Re -","- C76 H24 Cl4 N24 O12 Re4 -","4","0.5","","Si, Z.; Li, J.; Li, B.; Hong, Z.; Liu, S.; Li, W.","Electroluminescence from Singlet Excited-State of the Exciplex between (2,3-Dicarbonitrilopyrazino[2,3-f][1,10]phenanthroline)Re(CO)3Cl and CBP","Journal of Physical Chemistry C","2008","112","10","3920","","10.1021/jp075621u","","","0.71073","MoKα","","0.0436","0.0258","","","0.0511","0.0563","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504363","13.388","0.003","13.833","0.003","16.353","0.003","80.08","0.03","80.02","0.03","65.63","0.03","2699.7","1.2","100","2","373","2","","","","","","","","5","P -1","-P 1","2","","","","- C55 H51 Cl3 N4 S8 -","- C55 H51 Cl3 N4 S8 -","- C110 H102 Cl6 N8 S16 -","2","1","","Huang, Wei; Tanaka, Hirofumi; Ogawa, Takuji","Effects of Metal−Ion Complexation for the Self-Assembled Nanocomposite Films Composed of Gold Nanoparticles and 3,8-Bis(terthiophenyl)phenanthroline-Based Dithiols Bridging 1 μm Gap Gold Electrodes: Morphology, Temperature Dependent Electronic Conduction, and Photoresponse","Journal of Physical Chemistry C","2008","112","30","11513","","10.1021/jp711635p","","","0.71073","MoKα","","0.0936","0.0748","","","0.1647","0.1738","","","","","","1.133","","","","has coordinates,has disorder","301775","2025-08-18","14:01:20",""
"1504364","18.807","0.005","8.584","0.005","16.555","0.005","90","0.005","115.041","0.005","90","0.005","2421.4","1.7","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C31 H21 N O -","- C31 H21 N O -","- C124 H84 N4 O4 -","4","1","","Liu, Y.; Tao, X.; Wang, F.; Dang, X.; Zou, D.; Ren, Y.; Jiang, M.","Aggregation-Induced Emissions of Fluorenonearylamine Derivatives: A New Kind of Materials for Nondoped Red Organic Light-Emitting Diodes","Journal of Physical Chemistry C","2008","112","10","3975","","10.1021/jp7117373","","","0.71069","MoKα","","0.241","0.1645","","","0.4273","0.4718","","","","","","1.496","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504365","15.8751","0.0008","12.3295","0.0007","42.907","0.002","90","","93.705","0.002","90","","8380.7","0.7","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C49 H34 N2 O -","- C49 H34 N2 O -","- C392 H272 N16 O8 -","8","1","","Liu, Y.; Tao, X.; Wang, F.; Dang, X.; Zou, D.; Ren, Y.; Jiang, M.","Aggregation-Induced Emissions of Fluorenonearylamine Derivatives: A New Kind of Materials for Nondoped Red Organic Light-Emitting Diodes","Journal of Physical Chemistry C","2008","112","10","3975","","10.1021/jp7117373","","","0.71073","MoKα","","0.2816","0.1602","","","0.4234","0.4811","","","","","","1.366","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504366","15.064","0.003","5.9041","0.0005","32.08","0.007","90","","90","","90","","2853.2","0.9","","","110","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C16 H8 F6 N2 O -","- C16 H8 F6 N2 O -","- C128 H64 F48 N16 O8 -","8","1","","Landis, Chad A.; Dhar, Bal Mukund; Lee, Taegweon; Sarjeant, Amy; Katz, Howard E.","Syntheses, Solid State Structures, and Electrical Properties of Oxadiazole-Based Oligomers with Perfluorinated Endgroups","Journal of Physical Chemistry C","2008","112","21","7939","","10.1021/jp711836b","","","0.71073","MoKα","","0.0659","0.0461","","","0.1152","0.1217","","","","","","1.094","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504367","4.9009","0.0012","13.141","0.002","13.489","0.002","102.305","0.014","92.248","0.016","99.742","0.016","834","0.3","","","110","","","","","","","","","5","P -1","-P 1","2","","","","- C18 H8 F6 N4 O2 -","- C18 H8 F6 N4 O2 -","- C36 H16 F12 N8 O4 -","2","1","","Landis, Chad A.; Dhar, Bal Mukund; Lee, Taegweon; Sarjeant, Amy; Katz, Howard E.","Syntheses, Solid State Structures, and Electrical Properties of Oxadiazole-Based Oligomers with Perfluorinated Endgroups","Journal of Physical Chemistry C","2008","112","21","7939","","10.1021/jp711836b","","","0.71073","MoKα","","0.1055","0.0584","","","0.1012","0.1196","","","","","","1.042","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504368","13.5479","0.0006","5.8743","0.0003","19.6022","0.0008","90","","90.705","0.004","90","","1559.91","0.12","","","110","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 F10 N4 O2 -","- C16 F10 N4 O2 -","- C64 F40 N16 O8 -","4","1","","Landis, Chad A.; Dhar, Bal Mukund; Lee, Taegweon; Sarjeant, Amy; Katz, Howard E.","Syntheses, Solid State Structures, and Electrical Properties of Oxadiazole-Based Oligomers with Perfluorinated Endgroups","Journal of Physical Chemistry C","2008","112","21","7939","","10.1021/jp711836b","","","0.71073","MoKα","","0.0653","0.039","","","0.0784","0.0922","","","","","","1.086","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504376","10.926","0.003","11.233","0.003","12.501","0.005","90.239","0.007","114.539","0.004","110.869","0.005","1283.1","0.7","153","2","153","2","","","","","","","","4","P -1","-P 1","2","","","","- C25 H9 Cl3 N3 -","- C25 H9 Cl3 N3 -","- C50 H18 Cl6 N6 -","2","1","","Wang, Yiliang; Frattarelli, David L.; Facchetti, Antonio; Cariati, Elena; Tordin, Elisa; Ugo, Renato; Zuccaccia, Cristiano; Macchioni, Alceo; Wegener, Staci L.; Stern, Charlotte L.; Ratner, Mark A.; Marks, Tobin J.","Twisted π-Electron System Electrooptic Chromophores. Structural and Electronic Consequences of Relaxing Twist-Inducing Nonbonded Repulsions","Journal of Physical Chemistry C","2008","112","21","8005","","10.1021/jp8003135","","","0.71073","MoKα","","0.1994","0.0916","","","0.2485","0.3078","","","","","","0.948","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504387","11.67891","0.00025","21.3027","0.0004","20.2268","0.0005","90","","93.4268","0.0021","90","","5023.27","0.19","","","","","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C21 H28 O14 -","- C21 H28 O14 -","- C168 H224 O112 -","8","4","","Côte, Marie; Hughes, Colan E.; Austin, Talbir K.; Rogueda, Philippe G. A.; Pan, Zhigang; Harris, Kenneth D. M.; Griffiths, Peter C.","Characterization of a Polymorphic System Exhibiting Substantial Variation of Solubility in a Fluorinated Solvent","Journal of Physical Chemistry C","2008","112","37","14570","","10.1021/jp800848w","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504391","10.608","0.002","32.541","0.007","7.6837","0.0015","90","","90","","90","","2652.4","0.9","293","2","293","2","","","","","","","","2","I b a 2","I 2 -2c","45","","","","- C36 H30 -","- C36 H30 -","- C144 H120 -","4","0.5","","Xie, Zengqi; Xie, Weijie; Li, Feng; Liu, Linlin; Wang, Huan; Ma, Yuguang","Controlling Supramolecular Microstructure to Realize Highly Efficient Nondoped Deep Blue Organic Light-Emitting Devices: The Role of Diphenyl Substituents in Distyrylbenzene Derivatives","Journal of Physical Chemistry C","2008","112","24","9066","","10.1021/jp801033j","","","0.71073","MoKα","","0.1482","0.0574","","","0.1009","0.1263","","","","","","0.956","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504392","10.1667","0.0005","11.0179","0.0006","18.5125","0.0014","90.36","0.002","96.885","0.002","111.722","0.003","1909.7","0.2","113","2","113","2","","","","","","","","3","P -1","-P 1","2","1","","","- C52 H34 S2 -","- C52 H34 S2 -","- C104 H68 S4 -","2","1","","Zhang, Hengjun; Xu, Xinjun; Qiu, Wenfeng; Qi, Ting; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Gui; Liu, Yunqi","Unsymmetrical Dendrimers as Highly Efficient Light-Emitting Materials: Synthesis, Photophysics, and Electroluminescence","Journal of Physical Chemistry C","2008","112","34","13258","","10.1021/jp801613v","","","0.7107","MoKα","","0.0444","0.0375","","","0.0944","0.0993","","","","","","1.055","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504393","11.3233","0.0015","12.086","0.0017","15.497","0.002","79.217","0.006","77.259","0.006","75.312","0.006","1981.6","0.5","113","2","113","2","","","","","","","","3","P -1","-P 1","2","","","","- C56 H34 S2 -","- C56 H34 S2 -","- C112 H68 S4 -","2","1","","Zhang, Hengjun; Xu, Xinjun; Qiu, Wenfeng; Qi, Ting; Gao, Xike; Liu, Ying; Lu, Kun; Du, Chunyan; Yu, Gui; Liu, Yunqi","Unsymmetrical Dendrimers as Highly Efficient Light-Emitting Materials: Synthesis, Photophysics, and Electroluminescence","Journal of Physical Chemistry C","2008","112","34","13258","","10.1021/jp801613v","","","0.7107","MoKα","","0.0534","0.0405","","","0.0962","0.103","","","","","","1.082","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504400","3.445","","3.445","","5.763","","90","","90","","120","","59.232","","","","","","","","","","","","","2","P 63/m m c","-P 6c 2c","194","","Iron sulfide","","- Fe S -","- Fe S -","- Fe2 S2 -","2","0.0833333","","Shen, Jian-Min; Feng, Yi-Tao","Formation of Flower-Like Carbon Nanosheet Aggregations and Their Electrochemical Application","Journal of Physical Chemistry C","2008","112","34","13114","","10.1021/jp802285c","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1504402","7.141","0.005","4.431","0.003","6.748","0.004","90","","90","","90","","213.5","0.2","225","1","225","1","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- B H4 Li -","- B H4 Li -","- B4 H16 Li4 -","4","0.5","","Filinchuk, Yaroslav; Chernyshov, Dmitry; Cerny, Radovan","Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision","Journal of Physical Chemistry C","2008","112","28","10579","","10.1021/jp8025623","","","0.71069","MoKα","","0.0459","0.0455","","","0.1318","0.1326","","","","","","1.175","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1504403","4.3228","0.001","4.3228","0.001","7.0368","0.001","90","","90","","120","","113.88","0.04","535","2","535","2","","","","","","","","3","P 63 m c","P 6c -2c","186","","","","- B H4 Li -","- B H4 Li -","- B2 H8 Li2 -","2","0.166667","","Filinchuk, Yaroslav; Chernyshov, Dmitry; Cerny, Radovan","Lightest Borohydride Probed by Synchrotron X-ray Diffraction: Experiment Calls for a New Theoretical Revision","Journal of Physical Chemistry C","2008","112","28","10579","","10.1021/jp8025623","","","0.71118","MoKα","","0.0683","0.0642","","","0.1874","0.1919","","","","","","1.046","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504404","16.3983","0.0016","31.037","0.002","22.388","0.002","90","","102.401","0.008","90","","11128.6","1.7","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","N21,N22,N23,N24-Tetrakis(4-bromobenzyl)-5,10,15,20-tetrakis(3,5-di-t-butyl-4-oxocyclohexadien-2,5-ylidene)porphyrinogen","","","- C125 H139 Br4 N4 O4 -","- C104 H112 Br4 N4 O4 -","- C416 H448 Br16 N16 O16 -","4","1","","Xie, Yongshu; Hill, Jonathan P.; Schumacher, Amy Lea; Sandanayaka, Atula S. D.; Araki, Yasuyuki; Karr, Paul A.; Labuta, Jan; D’Souza, Francis; Ito, Osamu; Anson, Christopher E.; Powell, Annie K.; Ariga, Katsuhiko","Twisted, Two-Faced Porphyrins as Hosts for Bispyridyl Fullerenes: Construction and Photophysical Properties","Journal of Physical Chemistry C","2008","112","28","10559","","10.1021/jp8028209","","","0.71073","MoKα","","0.1755","0.1328","","","0.2829","0.3165","","","","","","0.98","","","","has coordinates","176729","2020-10-21","18:00:00",""