# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-10-24T02:30:52+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. B') 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
"1507133","8.55","0.0017","11.73","0.002","9.75","0.0019","90","","115.12","0.03","90","","885.4","0.4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 B2 Co F4 N6 O4 -","- C12 H18 B2 Co F4 N6 O4 -","- C24 H36 B4 Co2 F8 N12 O8 -","2","0.5","","Niklas, Jens; Mardis, Kristy L.; Rakhimov, Rakhim R.; Mulfort, Karen L.; Tiede, David M.; Poluektov, Oleg G.","The Hydrogen Catalyst Cobaloxime: A Multifrequency EPR and DFT Study of Cobaloxime's Electronic Structure.","The journal of physical chemistry. B","2012","116","9","2943","2957","10.1021/jp209395n","","","0.71073","MoKα","","0.0317","0.0226","","","0.0516","0.0565","","","","","","1.028","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507141","9.2972","0.0004","19.6705","0.0009","9.3164","0.0004","90","","108.688","0.001","90","","1613.96","0.12","173","","173","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H22 N2 O3 S -","- C16 H22 N2 O3 S -","- C64 H88 N8 O12 S4 -","4","1","","Mandai, Toshihiko; Masu, Hyuma; Imanari, Mamoru; Nishikawa, Keiko","Comparison between cycloalkyl- and n-alkyl-substituted imidazolium-based ionic liquids in physicochemical properties and reorientational dynamics.","The journal of physical chemistry. B","2012","116","7","2059","2064","10.1021/jp210273q","","","0.71073","MoKα","","0.0465","0.0371","","","0.0947","0.1005","","","","","","1.038","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507142","20.253","0.005","9.527","0.002","9.677","0.002","90","","98.871","0.003","90","","1844.8","0.7","173","","173","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H26 N2 O3 S -","- C17 H26 N2 O3 S -","- C68 H104 N8 O12 S4 -","4","1","","Mandai, Toshihiko; Masu, Hyuma; Imanari, Mamoru; Nishikawa, Keiko","Comparison between cycloalkyl- and n-alkyl-substituted imidazolium-based ionic liquids in physicochemical properties and reorientational dynamics.","The journal of physical chemistry. B","2012","116","7","2059","2064","10.1021/jp210273q","","","0.71073","MoKα","","0.0575","0.0413","","","0.1025","0.1113","","","","","","1.058","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507561","6.6209","0.0017","13.5606","0.0025","8.0462","0.0015","90","","90","","90","","722.4","0.3","293","2","293","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","1,3,5-trihydroxybenzene dihydrate","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","0.5","","Braun, Doris E.; Tocher, Derek A.; Price, Sarah L.; Griesser, Ulrich J.","The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization.","The journal of physical chemistry. B","2012","116","13","3961","3972","10.1021/jp211948q","","","0.71073","MoKα","","0.0444","0.0373","","","0.0895","0.0932","","","","","","1.097","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507562","22.44","0.002","5.2005","0.0004","31.963","0.003","90","","107.996","0.002","90","","3547.6","0.5","223","2","223","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C28 H24 N2 O4 S12 -","- C28 H24 N2 O4 S12 -","- C112 H96 N8 O16 S48 -","4","1","","Zhu, Qin-Yu; Han, Qiong-Hua; Shao, Ming-Yan; Gu, Jing; Shi, Zheng; Dai, Jie","Supramolecular and redox chemistry of tetrathiafulvalene monocarboxylic Acid with hydrogen-bonded pyridine and bipyridine molecules.","The journal of physical chemistry. B","2012","116","14","4239","4247","10.1021/jp2124179","","","0.71075","MoKα","","0.0882","0.0643","","","0.1255","0.1414","","","","","","1.093","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1508261","10.795","0.011","20.28","0.02","24.74","0.03","85.3","0.03","85.82","0.03","75.68","0.02","5222","10","296","2","296","2","","","","","","","","3","P -1","-P 1","2","PDP-acid","","","- C27 H44 O5 -","- C27 H44 O5 -","- C216 H352 O40 -","8","4","","Kashyap, Smita; Jayakannan, M.","Amphiphilic diblocks sorting into multivesicular bodies and their fluorophore encapsulation capabilities.","The journal of physical chemistry. B","2012","116","32","9820","9831","10.1021/jp304121d","","","0.71073","MoKα","","0.2381","0.0972","","","0.2338","0.3195","","","","","","0.952","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508264","9.0927","0.0002","14.0793","0.0004","19.015","","111.408","0.002","91.151","0.003","90.305","0.002","2265.66","0.09","295","2","295","2","","","","","","","","3","P -1","-P 1","2","","","","- C31 H24 N2 -","- C31 H24 N2 -","- C124 H96 N8 -","4","2","","Lin, Che-Jen; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane","Photoluminescence and trans → cis photoisomerization of aminostyrene-conjugated phenylpyridine C^N ligands and their complexes with platinum(II): the styryl position and the amino substituent effects.","The journal of physical chemistry. B","2012","116","28","8222","8232","10.1021/jp304893c","","","0.71073","MoKα","","0.1174","0.0466","","","0.0977","0.1131","","","","","","0.874","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508265","20.9579","0.0005","13.4509","0.0002","12.1771","0.0002","90","","92.231","0.002","90","","3430.15","0.11","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C42 H42 N2 O3.5 Pt -","- C42 H42 N2 O3.5 Pt -","- C168 H168 N8 O14 Pt4 -","4","1","","Lin, Che-Jen; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane","Photoluminescence and trans →cis photoisomerization of aminostyrene-conjugated phenylpyridine C^N ligands and their complexes with platinum(II): the styryl position and the amino substituent effects.","The journal of physical chemistry. B","2012","116","28","8222","8232","10.1021/jp304893c","","","0.71073","MoKα","","0.0577","0.0369","","","0.0894","0.0984","","","","","","1.037","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1508266","14.825","0.002","19.659","0.003","21.761","0.004","90","","95.97","0.004","90","","6307.7","1.7","113","2","113","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H80.8 N4 O32.4 S4 -","- C48 H56 N4 O32.4 S4 -","- C192 H224 N16 O129.6 S16 -","4","1","","Chen, Ling; Zhang, Ying-Ming; Liu, Yu","Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.","The journal of physical chemistry. B","2012","116","31","9500","9506","10.1021/jp305503e","","","0.71075","MoKα","","0.1467","0.1186","","","0.3113","0.3352","","","","","","1.095","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508267","8.063","0.002","12.42","0.003","12.585","0.004","89.91","0.008","86.228","0.01","82.075","0.01","1245.5","0.6","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C48 H58 N4 O21 S4 -","- C48 H58 N4 O21 S4 -","- C48 H58 N4 O21 S4 -","1","0.5","","Chen, Ling; Zhang, Ying-Ming; Liu, Yu","Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.","The journal of physical chemistry. B","2012","116","31","9500","9506","10.1021/jp305503e","","","0.71073","MoKα","","0.0516","0.0402","","","0.1198","0.1248","","","","","","1.103","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508539","13.8959","0.0005","20.1236","0.0007","24.2675","0.0006","75.836","0.002","76.571","0.002","89.829","0.003","6389.4","0.4","150","0.1","150","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C72 H80 Co N2 O8 -","- C72 H80 Co N2 O8 -","- C288 H320 Co4 N8 O32 -","4","2","","Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F.; Dougherty, Daniel B.; Shultz, David; Nardelli, Marco Buongiorno","Complex materials for molecular spintronics applications: cobalt bis(dioxolene) valence tautomers, from molecules to polymers.","The journal of physical chemistry. B","2012","116","43","13141","13148","10.1021/jp3099895","","","1.5418","CuKα","","0.0998","0.0713","","","0.1878","0.2104","","","","","","1.028","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""