# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-19T01:38:27+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
"1508821","6.95","0.005","7.4","0.005","17.571","0.012","92.119","0.012","96.424","0.013","90.191","0.011","897.4","1.1","183","2","183","2","","","","","","","","2","P 1","P 1","1","","","","- C26 H20 -","- C26 H20 -","- C52 H40 -","2","2","","Sonoda, Yoriko; Shimoi, Yukihiro; Goto, Midori; Tohnai, Norimitsu; Kanesato, Masatoshi","Fluorescence Properties of (E,E,E)-1,6-Di(n-naphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation.","The journal of physical chemistry. A","2013","117","3","566","578","10.1021/jp306103a","","","0.71069","MoKα","","0.1226","0.0828","","","0.1965","0.2195","","","","","","1.019","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508822","6.556","0.0014","7.272","0.0015","18.452","0.004","90","","90.519","0.004","90","","879.7","0.3","183","2","183","2","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- C26 H20 -","- C26 H20 -","- C52 H40 -","2","1","","Sonoda, Yoriko; Shimoi, Yukihiro; Goto, Midori; Tohnai, Norimitsu; Kanesato, Masatoshi","Fluorescence Properties of (E,E,E)-1,6-Di(n-naphthyl)-1,3,5-hexatriene (n = 1, 2): Effects of Internal Rotation.","The journal of physical chemistry. A","2013","117","3","566","578","10.1021/jp306103a","","","0.71073","MoKα","","0.0563","0.0483","","","0.121","0.1302","","","","","","1.045","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508825","8.2591","0.0001","12.7538","0.0002","14.1802","0.0002","90","","105.367","0.002","90","","1440.27","0.04","123","2","123","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C17 H11 B Br F2 N O -","- C17 H11 B Br F2 N O -","- C68 H44 B4 Br4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0275","0.0256","","","0.0693","0.071","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508826","8.3324","0.0001","12.3542","0.0002","14.6062","0.0002","90","","103.868","0.002","90","","1459.74","0.04","123","2","123","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C18 H14 B F2 N O2 -","- C18 H14 B F2 N O2 -","- C72 H56 B4 F8 N4 O8 -","4","2","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.03","0.0292","","","0.0806","0.0821","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508827","8.2951","0.0002","12.8843","0.0002","13.5914","0.0003","90","","103.305","0.002","90","","1413.61","0.05","123","2","123","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H14 B F2 N O -","- C18 H14 B F2 N O -","- C72 H56 B4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0384","0.0348","","","0.0988","0.103","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508828","7.7839","0.0005","8.172","0.0004","12.735","0.0007","77.081","0.004","80.031","0.005","76.88","0.005","762.54","0.08","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H11 B F5 N O -","- C18 H11 B F5 N O -","- C36 H22 B2 F10 N2 O2 -","2","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0398","0.0358","","","0.0978","0.1018","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508829","7.1119","0.0001","14.2344","0.0004","14.2595","0.0004","90","","100.811","0.002","90","","1417.92","0.06","123","2","123","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 B F2 N O -","- C18 H14 B F2 N O -","- C72 H56 B4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0663","0.0622","","","0.1668","0.1699","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508830","7.67122","0.00013","11.9542","0.0002","14.336","0.0003","90","","95.657","0.007","90","","1308.26","0.04","123","2","123","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C17 H12 B F2 N O -","- C17 H12 B F2 N O -","- C68 H48 B4 F8 N4 O4 -","4","1","","Zakrzewska, Anna; Kolehmainen, Erkki; Valkonen, Arto; Haapaniemi, Esa; Rissanen, Kari; Chęcińska, Lilianna; Ośmiałowski, Borys","Substituent Effect in 2-Benzoylmethylenequinoline Difluoroborates Exhibiting Through-Space Couplings. Multinuclear Magnetic Resonance, X-ray Diffraction, and Computational Study.","The journal of physical chemistry. A","2013","117","1","252","256","10.1021/jp311072q","","","1.54184","CuKα","","0.0381","0.0349","","","0.094","0.0979","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508831","4.7147","0.0005","9.9033","0.001","17.3871","0.0019","101.436","0.006","95.574","0.007","97.222","0.007","783.15","0.15","100","","100","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C14 H9 N O3 -","- C14 H9 N O3 -","- C28 H18 N2 O6 -","2","1","","Fourati, M. Amine; Skene, W. G.; Bazuin, C Géraldine; Prud'homme, Robert E.","Photophysical and Electrochemical Investigations of the Fluorescent Probe, 4,4'-Bis(2-benzoxazolyl)stilbene.","The journal of physical chemistry. A","2013","117","5","836","844","10.1021/jp312598c","","","1.54178","CuKα","","0.1019","0.0835","","","0.2256","0.2384","","","","","","0.982","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508922","9.887","0.006","12.071","0.007","26.395","0.015","90.302","0.01","92.637","0.012","103.19","0.01","3063","3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C74 H72 Cl N O2 P4 W -","- C74 H72 Cl N O2 P4 W -","- C148 H144 Cl2 N2 O4 P8 W2 -","2","1","","Moravec, Davis B.; Hopkins, Michael D.","FRET Sensitization of Tungsten-Alkylidyne Complexes by Zinc Porphyrins in Self-Assembled Dyads.","The journal of physical chemistry. A","2013","117","8","1744","1755","10.1021/jp312421d","","","0.71073","MoKα","","0.1055","0.0599","","","0.0931","0.103","","","","","","0.787","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511823","7.3625","0.0003","7.3625","0.0003","30.591","0.001","90","","90","","90","","1658.23","0.11","130","2","130","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C12 H20 Cd N6 O6 -","- C12 H20 Cd N6 O6 -","- C48 H80 Cd4 N24 O24 -","4","0.5","","Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin","Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.","The journal of physical chemistry. A","2013","117","16","3414","3427","10.1021/jp401477m","","","0.71073","MoKα","","0.0252","0.0249","","","0.0622","0.0624","","","","","","1.197","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511824","7.3515","0.0007","7.3515","0.0007","30.456","0.003","90","","90","","90","","1646","0.3","200","2","200","2","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C12 H20 Cd N6 O6 -","- C12 H20 Cd N6 O6 -","- C48 H80 Cd4 N24 O24 -","4","0.5","","Colaneri, Michael J.; Vitali, Jacqueline; Kirschbaum, Kristin","Electron Paramagnetic Resonance Spectroscopic Study of Copper Hopping in Doped Bis(l-histidinato)cadmium Dihydrate.","The journal of physical chemistry. A","2013","117","16","3414","3427","10.1021/jp401477m","","","0.71073","MoKα","","0.0247","0.0244","","","0.0606","0.0607","","","","","","1.174","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511978","7.1242","0.0003","8.2157","0.0004","9.3814","0.0004","94.357","0.002","107.054","0.002","96.473","0.002","518.16","0.04","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C11 H15 N O2 -","- C11 H15 N O2 -","- C22 H30 N2 O4 -","2","1","","Jana, Sankar; Dalapati, Sasanka; Guchhait, Nikhil","Excited State Intramolecular Charge Transfer Suppressed Proton Transfer Process in 4-(Diethylamino)-2-hydroxybenzaldehyde.","The journal of physical chemistry. A","2013","117","21","4367","4376","10.1021/jp3120463","","","0.71073","MoKα","","0.0727","0.0633","","","0.1918","0.2042","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511982","12.6057","0.0004","13.8157","0.0004","25.128","0.0008","90","","99.242","0.002","90","","4319.4","0.2","100","","100","","","","","","","","see text","6","P 1 21/n 1","-P 2yn","14","","","","- C48 H43 Cl O8 P2 Pd -","- C48 H43 Cl O8 P2 Pd -","- C192 H172 Cl4 O32 P8 Pd4 -","4","1","","Barquera-Lozada, José Enrique; Obenhuber, Andreas; Hauf, Christoph; Scherer, Wolfgang","On the chemical shifts of agostic protons.","The journal of physical chemistry. A","2013","117","20","4304","4315","10.1021/jp4013174","","","0.71073","MoKα","","0.0349","0.028","","","0.0804","0.0823","","","","","","0.965","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512016","20.2533","0.0009","16.2649","0.0007","10.5531","0.0005","90","","103.911","0.002","90","","3374.4","0.3","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 Fe I2 N6 O3 -","- C36 H30 Fe I2 N6 O3 -","- C144 H120 Fe4 I8 N24 O12 -","4","1","","Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen","Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).","The journal of physical chemistry. A","2013","117","19","4051","4056","10.1021/jp402279k","","","0.71073","MoKα","","0.0234","0.0222","","","0.0552","0.0558","","","","","","1.103","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512017","19.3322","0.0004","15.7956","0.0003","25.3442","0.0005","90","","99.368","0.002","90","","7636","0.3","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C72 H66 I4 N12 O9 Zn2 -","- C72 H66 I4 N12 O9 Zn2 -","- C288 H264 I16 N48 O36 Zn8 -","4","0.5","","Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen","Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) →I· + e(-)(H2O)(1-4).","The journal of physical chemistry. A","2013","117","19","4051","4056","10.1021/jp402279k","","","0.71073","MoKα","","0.0827","0.0617","","","0.1512","0.1633","","","","","","1.1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512138","20.5937","0.0017","18.9018","0.0017","22.083","0.002","90","","103.108","0.006","90","","8372","1.3","100","2","100","2","","","","","","","","7","C 1 c 1","C -2yc","9","","","","- C30 H18 Br4 F12 N6 P2 Ru -","- C30 H18 Br4 F12 N6 P2 Ru -","- C240 H144 Br32 F96 N48 P16 Ru8 -","8","2","","Vallett, Paul J.; Damrauer, Niels H.","Experimental and computational exploration of ground and excited state properties of highly strained ruthenium terpyridine complexes.","The journal of physical chemistry. A","2013","117","30","6489","6507","10.1021/jp404248z","","","0.71073","MoKα","","0.0909","0.0632","","","0.1634","0.1759","","","","","","1.05","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513214","15.5479","0.0011","10.6631","0.0008","14.845","0.0011","90","","101.674","0.001","90","","2410.2","0.3","100","2","100","2","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C20 H26 B10 Cu2 N4 -","- C20 H26 B10 Cu2 N4 -","- C80 H104 B40 Cu8 N16 -","4","1","","Vologzhanina, Anna V.; Korlyukov, Alexander A.; Avdeeva, Varvara V.; Polyakova, Irina N.; Malinina, Elena A.; Kuznetsov, Nikolai T.","Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu-(H)B Interaction in [Cu2(bipy)2B10H10].","The journal of physical chemistry. A","2013","117","49","13138","13150","10.1021/jp405270u","","","0.71073","MoKα","","0.0561","0.0506","","","0.1115","0.1127","","","","","","0.99","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513215","10.2377","0.0002","11.7776","0.0002","15.0852","0.0002","98.004","0.001","99.653","0.001","97.468","0.001","1753.65","0.05","150","2","150","2","","","","","","","synthesis as described","6","P -1","-P 1","2","turro1917","","","- C34 H26 F12 N6 P2 Ru -","- C34 H26 F12 N6 P2 Ru -","- C68 H52 F24 N12 P4 Ru2 -","2","1","","Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia","Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.","The journal of physical chemistry. A","2013","117","50","13885","13892","10.1021/jp4085684","","x-ray","0.71073","MoKα","","0.0568","0.0479","","","0.1361","0.1465","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513216","9.9878","0.0003","11.866","0.0003","18.5529","0.0004","98.583","0.002","92.11","0.002","99.059","0.001","2142.96","0.1","150","2","150","2","","","","","","","synthesis as described","7","P -1","-P 1","2","turro1923","","","- C41.55 H38.36 F12 N6 O P2 Ru -","- C41.546 H38.364 F12 N6 O P2 Ru -","- C83.092 H76.728 F24 N12 O2 P4 Ru2 -","2","1","","Albani, Bryan A.; Durr, Christopher B.; Turro, Claudia","Selective Photoinduced Ligand Exchange in a New Tris-Heteroleptic Ru(II) Complex.","The journal of physical chemistry. A","2013","117","50","13885","13892","10.1021/jp4085684","","x-ray","0.71073","MoKα","","0.077","0.0552","","","0.1569","0.1782","","","","","","1.138","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513217","11.7897","0.0008","10.584","0.0006","13.6153","0.0006","90","","97.989","0.01","90","","1682.46","0.17","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","Bromoethyl sulfonium trifluoromethanesulfonate","Bromoethyl sulfonium trifluoromethanesulfonate","","- C15 H14 Br F3 O3 S2 -","- C15 H14 Br F3 O3 S2 -","- C60 H56 Br4 F12 O12 S8 -","4","1","","Ahmed, Maqsood; Yar, Muhammad; Nassour, Ayoub; Guillot, Benoit; Lecomte, Claude; Jelsch, Christian","Experimental and theoretical charge density analysis of a bromoethyl sulfonium salt.","The journal of physical chemistry. A","2013","117","51","14267","14275","10.1021/jp410301d","","","0.71073","MoKα","","0.0168","0.0168","","","0.0114","0.0114","","","","","","1.001","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1516016","5.1687","0.0006","8.202","0.001","21.516","0.002","90","","90","","90","","912.14","0.18","298","2","298","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","L-cysteine ethyl ester hydrochloride","","- C5 H12 Cl N O2 S -","- C5 H12 Cl N O2 S -","- C20 H48 Cl4 N4 O8 S4 -","4","1","","Defonsi Lestard, M. E.; Díaz, S B; Puiatti, M.; Echeverría, G A; Piro, O. E.; Pierini, A. B.; Ben Altabef, A.; Tuttolomondo, M. E.","Vibrational and structural behavior of (L)-cysteine ethyl ester hydrochloride in the solid state and in aqueous solution.","The journal of physical chemistry. A","2013","117","51","14243","14252","10.1021/jp409252d","","","1.54184","CuKα","","0.0395","0.0375","","","0.1068","0.1095","","","","","","1.14","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516017","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 H3.33333 N6 O2.66667 -","- 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","3624","10.1021/jp401528c","","","1.54187","CuKα","","","0.0397","","","","0.1121","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""