# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-21T13:23:36+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 'The journal of physical chemistry. A') AND volume = 114 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
"1502675","8.0067","0.0008","7.9511","0.0008","9.2216","0.0009","90","","90","","90","","587.07","0.1","95","2","95","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Ammonia Trifluoroborane","","","- B F3 H3 N -","- B F3 H3 N -","- B8 F24 H24 N8 -","8","1","","Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter","Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts.","The journal of physical chemistry. A","2010","114","37","10185","10196","10.1021/jp100995n","","","0.71073","MoKα","","0.024","0.014","","","","0.031","0.029","","","","","2.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502676","12.974","0.002","5.0702","0.001","9.5069","0.001","90","","90","","90","","625.37","0.17","95","2","95","2","","","","","","","","3","P b c n","-P 2n 2ab","60","Hydrazineborane","","","- B H7 N2 -","- B H7 N2 -","- B8 H56 N16 -","8","1","","Mebs, Stefan; Grabowsky, Simon; Förster, Diana; Kickbusch, Rainer; Hartl, Monika; Daemen, Luke L.; Morgenroth, Wolfgang; Luger, Peter; Paulus, Beate; Lentz, Dieter","Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts.","The journal of physical chemistry. A","2010","114","37","10185","10196","10.1021/jp100995n","","","0.71073","MoKα","","0.032","0.018","","","","0.042","0.031","","","","","1.201","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502678","8.4011","0.0005","10.7176","0.0006","11.4368","0.0007","67.813","0.002","83.709","0.002","67.757","0.002","881.89","0.09","230","2","230","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0711","0.0445","","","0.1048","0.1193","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502679","8.4065","0.0003","10.7888","0.0004","11.3346","0.0004","66.999","0.001","86.542","0.001","67.967","0.001","872.67","0.06","230","2","230","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0593","0.0433","","","0.1131","0.1255","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502680","8.4124","0.0007","10.7275","0.001","11.4652","0.001","67.875","0.002","84.032","0.002","67.981","0.002","887.73","0.14","280","2","280","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0833","0.0438","","","0.1089","0.1301","","","","","","1.001","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502681","8.4248","0.0008","10.8144","0.001","11.364","0.0009","66.894","0.002","86.649","0.003","68.06","0.002","878.61","0.14","280","2","280","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : 2(1,4-dimethyl-2-pyridinone)","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0868","0.0505","","","0.134","0.1571","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502682","8.4113","0.0006","10.8816","0.0009","11.4046","0.0008","65.404","0.002","86.157","0.002","66.822","0.002","866.65","0.11","280","2","280","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : dimer of 1,4-dimethyl-2-pyridinone","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0754","0.0499","","","0.1339","0.1526","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502683","8.3944","0.0002","10.8552","0.0003","11.3656","0.0003","65.502","0.001","86.065","0.001","66.745","0.001","860.25","0.04","230","2","230","2","","","","","","","","4","P -1","-P 1","2","","1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol : dimer of 1,4-dimethyl-2-pyridinone","","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","- C44 H40 N2 O4 -","1","0.5","","Cao, Deng-Ke; Sreevidya, Thekku Veedu; Botoshansky, Mark; Golden, Gilad; Benedict, Jason Brown; Kaftory, Menahem","Kinetics of solid state photodimerization of 1,4-dimethyl-2-pyridinone in its molecular compound.","The journal of physical chemistry. A","2010","114","27","7377","7381","10.1021/jp101703q","","","0.71073","MoKα","","0.0547","0.0419","","","0.1156","0.1287","","","","","","0.937","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502703","7.0017","0.0013","13.5124","0.0015","5.017","0.0009","90","","121.37","0.03","90","","405.27","0.17","150","2","150","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- F N3 O2 S -","- F N3 O2 S -","- F4 N12 O8 S4 -","4","1","","Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge","Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3).","The journal of physical chemistry. A","2010","114","28","7624","7630","10.1021/jp103616q","","","0.71073","MoKα","","0.0275","0.026","","","0.0649","0.0655","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502704","5.0666","0.0004","17.0136","0.001","7.0041","0.0005","90","","106.13","0.007","90","","579.99","0.07","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C F3 N3 O2 S -","- C F3 N3 O2 S -","- C4 F12 N12 O8 S4 -","4","1","","Zeng, Xiaoqing; Gerken, Michael; Beckers, Helmut; Willner, Helge","Anomeric effects in sulfonyl compounds: an experimental and computational study of fluorosulfonyl azide, FSO(2)N(3), and trifluoromethylsulfonyl azide, CF(3)SO(2)N(3).","The journal of physical chemistry. A","2010","114","28","7624","7630","10.1021/jp103616q","","","0.71073","MoKα","","0.0449","0.0316","","","0.0673","0.0696","","","","","","0.977","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502705","10.296","0.0007","11.5493","0.0007","17.6364","0.0012","90","","100.126","0.003","90","","2064.5","0.2","273","2","273","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C23 H28 N2 -","- C23 H28 N2 -","- C92 H112 N8 -","4","1","","Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P.","Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties.","The journal of physical chemistry. A","2010","114","25","6766","6775","10.1021/jp103749b","","","0.71073","MoKα","","0.1353","0.0681","","","0.157","0.1968","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502706","6.8351","0.0007","7.4409","0.0007","24.397","0.002","89.25","0.006","85.685","0.006","69.736","0.005","1160.61","0.19","273","2","273","2","","","","","","","","3","P -1","-P 1","2","","","","- C27 H32 N2 -","- C27 H32 N2 -","- C54 H64 N4 -","2","1","","Cruz, A. J.; Siam, K.; Moore, C.; Islam, M.; Rillema, D. P.","Dicyano and pyridine derivatives of retinal: synthesis and vibronic, electronic, and photophysical properties.","The journal of physical chemistry. A","2010","114","25","6766","6775","10.1021/jp103749b","","","0.71073","MoKα","","0.1182","0.0627","","","0.1455","0.1774","","","","","","1.022","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502714","7.9959","0.0002","14.6373","0.0008","14.3746","0.0008","90","","100.578","0.01","90","","1653.79","0.15","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 O12 Ru3 -","- C12 O12 Ru3 -","- C48 O48 Ru12 -","4","1","","Gervasio, Giuliana; Marabello, Domenica; Bianchi, Riccardo; Forni, Alessandra","Detection of weak intramolecular interactions in Ru(3)(CO)(12) by topological analysis of charge density distributions.","The journal of physical chemistry. A","2010","114","34","9368","9373","10.1021/jp105130z","","","0.71073","MoKα","","0.0208","","","0.0199","","","","","1.0206","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502721","13.0031","0.0011","14.4347","0.0012","5.1506","0.0004","90","","96.347","0.002","90","","960.82","0.14","293","2","293","2","","","","","","","synthesis as described","6","C 1 2/m 1","-C 2y","12","","","","- C4 H9 Li2 Mo N O9 -","- C4 H9 Li2 Mo N O9 -","- C16 H36 Li8 Mo4 N4 O36 -","4","0.5","","Deb, Dibakar; Giri, Santanab; Chattaraj, Pratim K.; Bhattacharjee, Manish","Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li(6) rings: experimental and computational studies.","The journal of physical chemistry. A","2010","114","40","10871","10877","10.1021/jp106028y","","x-ray","0.71073","MoKα","","0.0262","0.0238","","","0.0513","0.0522","","","","","","1.172","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502722","19.7305","0.0004","7.5421","0.0002","19.521","0.0004","90","","108.659","0.001","90","","2752.22","0.11","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C7 H8 N2 O -","- C7 H8 N2 O -","- C112 H128 N32 O16 -","16","2","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0555","0.0422","","","0.0893","0.0961","","","","","","1.055","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502723","7.76","0.0004","8.5323","0.0004","12.8473","0.0006","86.484","0.003","86.143","0.004","70.363","0.003","798.66","0.07","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H10 N2 O -","- C8 H10 N2 O -","- C32 H40 N8 O4 -","4","2","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0917","0.072","","","0.1816","0.196","","","","","","1.117","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502724","12.7255","0.0003","15.1322","0.0006","8.1552","0.0003","90","","90","","90","","1570.4","0.09","123","2","123","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C8 H10 N2 O -","- C8 H10 N2 O -","- C64 H80 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0594","0.0437","","","0.0964","0.1053","","","","","","1.054","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502725","16.3623","0.0004","9.5058","0.0002","12.8922","0.0003","90","","112.879","0.002","90","","1847.46","0.08","123","2","123","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C9 H12 N2 O -","- C9 H12 N2 O -","- C72 H96 N16 O8 -","8","2","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0743","0.0563","","","0.1239","0.134","","","","","","1.133","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502726","15.0714","0.001","9.4669","0.0006","12.7208","0.0009","90","","90.861","0.004","90","","1814.8","0.2","123","2","123","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H12 N2 O -","- C9 H12 N2 O -","- C72 H96 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0911","0.0592","","","0.1087","0.1209","","","","","","1.068","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502727","23.5657","0.0004","23.5657","0.0004","9.5946","0.0002","90","","90","","120","","4614.43","0.15","123","2","123","2","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- C10 H14 N2 O -","- C10 H14 N2 O -","- C180 H252 N36 O18 -","18","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0621","0.0599","","","0.1622","0.1643","","","","","","1.104","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502728","9.8731","0.0002","10.0067","0.0002","30.9126","0.0006","90","","95.154","0.001","90","","3041.73","0.1","123","2","123","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H14 N2 O -","- C10 H14 N2 O -","- C120 H168 N24 O12 -","12","3","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0999","0.0606","","","0.1118","0.1282","","","","","","1.029","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502729","11.0135","0.0002","10.1491","0.0002","19.8528","0.0003","90","","90","","90","","2219.09","0.07","123","2","123","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C11 H16 N2 O -","- C11 H16 N2 O -","- C88 H128 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0477","0.0401","","","0.0972","0.103","","","","","","1.049","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502730","9.8846","0.0002","27.5538","0.0006","9.9296","0.0002","90","","90","","90","","2704.41","0.1","123","2","123","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C16 H20 N2 O -","- C16 H20 N2 O -","- C128 H160 N16 O8 -","8","1","","Ośmiałowski, Borys; Kolehmainen, Erkki; Dobosz, Robert; Gawinecki, Ryszard; Kauppinen, Reijo; Valkonen, Arto; Koivukorpi, Juha; Rissanen, Kari","Self-organization of 2-acylaminopyridines in the solid state and in solution.","The journal of physical chemistry. A","2010","114","38","10421","10426","10.1021/jp1063116","","","0.71073","MoKα","","0.0708","0.0496","","","0.1006","0.1114","","","","","","1.067","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502732","8.966","0.001","18.422","0.002","10.4846","0.0016","90","","116.327","0.009","90","","1552.1","0.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-(diphenylamino)cinnamaldehyde","","","- C21 H17 N O -","- C21 H17 N O -","- C84 H68 N4 O4 -","4","1","","Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek","Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents.","The journal of physical chemistry. A","2010","114","45","12028","12041","10.1021/jp106473e","","","0.71073","MoKα","","0.0796","0.0362","","","0.0476","0.0503","","","","","","0.901","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502733","8.0652","0.0019","13.81","0.003","20.684","0.005","106.539","0.004","99.424","0.004","96.092","0.004","2150.1","0.9","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C38.5 H38.75 F12 N3.25 O0.5 P2 -","- C38.5 H38.75 F12 N3.25 O0.5 P2 -","- C77 H77.5 F24 N6.5 O P4 -","2","1","","Coe, Benjamin J.; Fielden, John; Foxon, Simon P.; Helliwell, Madeleine; Brunschwig, Bruce S.; Asselberghs, Inge; Clays, Koen; Olesiak, Joanna; Matczyszyn, Katarzyna; Samoc, Marek","Quadratic and cubic nonlinear optical properties of salts of diquat-based chromophores with diphenylamino substituents.","The journal of physical chemistry. A","2010","114","45","12028","12041","10.1021/jp106473e","","","0.71073","MoKα","","0.169","0.0958","","","0.2297","0.2637","","","","","","1.07","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502736","6.1987","0.0015","16.054","0.003","20.033","0.003","90","","90","","90","","1993.6","0.7","292","2","292","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H25 N O2 -","- C24 H25 N O2 -","- C96 H100 N4 O8 -","4","1","","Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J.","Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases.","The journal of physical chemistry. A","2010","114","47","12522","12530","10.1021/jp108104g","","","0.71073","MoKα","","0.119","0.0724","","","0.1514","0.1771","","","","","","1.073","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1502737","11.414","0.002","8.499","0.002","11.529","0.002","90","","115.28","0.03","90","","1011.3","0.4","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C24 H25 N O3 -","- C24 H25 N O3 -","- C48 H50 N2 O6 -","2","1","","Jaworska, Magdalena; Hrynczyszyn, Paweł B; Wełniak, Mirosław; Wojtczak, Andrzej; Nowicka, Katarzyna; Krasiński, Grzegorz; Kassassir, Hassan; Ciesielski, Włodzimierz; Potrzebowski, Marek J.","Solid state NMR spectroscopy as a precise tool for assigning the tautomeric form and proton position in the intramolecular bridges of o-hydroxy Schiff bases.","The journal of physical chemistry. A","2010","114","47","12522","12530","10.1021/jp108104g","","","0.71073","MoKα","","0.1093","0.0591","","","0.1072","0.1281","","","","","","0.957","","","","has coordinates","198633","2020-10-21","18:00:00",""
"1502739","7.4672","0.0001","16.4731","0.0002","13.7414","0.0001","90","","103.927","0.001","90","","1640.61","0.03","173","2","173","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H4 Fe3 O11 -","- C12 H4 Fe3 O11 -","- C48 H16 Fe12 O44 -","4","1","","Farrugia, Louis J.; Senn, Hans Martin","Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.","The journal of physical chemistry. A","2010","114","51","13418","13433","10.1021/jp1098624","","x-ray","0.71073","MoKα","","0.036","0.026","","","0.0588","0.0614","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502740","7.4672","0.0001","16.4731","0.0002","13.7414","0.0001","90","","103.927","0.001","90","","1640.61","0.03","173","2","173","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H4 Fe3 O11 -","- C12 H4 Fe3 O11 -","- C48 H16 Fe12 O44 -","4","1","","Farrugia, Louis J.; Senn, Hans Martin","Metal-metal and metal-ligand bonding at a QTAIM catastrophe: a combined experimental and theoretical charge density study on the alkylidyne cluster Fe3(μ-H)(μ-COMe)(CO)10.","The journal of physical chemistry. A","2010","114","51","13418","13433","10.1021/jp1098624","","x-ray","0.71073","MoKα","","0.035","0.02","","","","0.016","","","","","","1.412","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502741","7.088","0.002","7.22","0.002","9.14","0.002","92.55","0.02","106.95","0.01","110.32","0.02","414","0.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","2-chloro-(quinolin-3-yl) methanol","","","- C10 H8 Cl N O -","- C10 H8 Cl N O -","- C20 H16 Cl2 N2 O2 -","2","1","","Hathwar, Venkatesha R.; Guru Row, Tayur N.","Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.","The journal of physical chemistry. A","2010","114","51","13434","13441","10.1021/jp1100413","","x-ray","0.71073","MoKα","","0.0168","0.0109","","","","0.0299","0.0168","","","","","1.01","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502742","23.1021","0.0008","25.1758","0.0009","3.7363","0.0001","90","","90","","90","","2173.08","0.12","100","2","100","2","","","","","","","","5","F d d 2","F 2 -2d","43","2-chloro-3-hydroxy pyridine","","","- C5 H4 Cl N O -","- C5 H4 Cl N O -","- C80 H64 Cl16 N16 O16 -","16","1","","Hathwar, Venkatesha R.; Guru Row, Tayur N.","Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.","The journal of physical chemistry. A","2010","114","51","13434","13441","10.1021/jp1100413","","x-ray","0.71073","MoKα","","0.0189","0.0152","","","","0.0365","0.0189","","","","","1.017","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502743","14.98","0.002","4.5662","0.0007","14.858","0.002","90","","94.87","0.01","90","","1012.6","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","2-chloro-3-(chloromethyl)-8-methylquinoline","","","- C11 H9 Cl2 N -","- C11 H9 Cl2 N -","- C44 H36 Cl8 N4 -","4","1","","Hathwar, Venkatesha R.; Guru Row, Tayur N.","Nature of Cl···Cl intermolecular interactions via experimental and theoretical charge density analysis: correlation of polar flattening effects with geometry.","The journal of physical chemistry. A","2010","114","51","13434","13441","10.1021/jp1100413","","x-ray","0.71073","MoKα","","0.0249","0.0202","","","","0.037","0.0249","","","","","1.165","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502744","12.8954","0.001","5.5486","0.0004","20.0322","0.0015","90","","106.472","0.002","90","","1374.51","0.18","147","2","147","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- C20 H14 O -","- C20 H14 O -","- C80 H56 O4 -","4","1","","Schwerin, Andrew F.; Johnson, Justin C.; Smith, Millicent B.; Sreearunothai, Paiboon; Popović, Duska; Cerný, Jirí; Havlas, Zdenek; Paci, Irina; Akdag, Akin; MacLeod, Matthew K.; Chen, Xudong; David, Donald E.; Ratner, Mark A.; Miller, John R.; Nozik, Arthur J.; Michl, Josef","Toward designed singlet fission: electronic states and photophysics of 1,3-diphenylisobenzofuran.","The journal of physical chemistry. A","2010","114","3","1457","1473","10.1021/jp907401t","","","0.71073","MoKα","","0.1113","0.0646","","","0.1499","0.1712","","","","","","1.045","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502745","19.3408","0.0018","3.8902","0.0004","20.212","0.0019","90","","90.594","0.002","90","","1520.7","0.3","183","2","183","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H14 N2 O4 -","- C18 H14 N2 O4 -","- C72 H56 N8 O16 -","4","1","","Sonoda, Yoriko; Tsuzuki, Seiji; Goto, Midori; Tohnai, Norimitsu; Yoshida, Masaru","Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: effects of intramolecular planarization and intermolecular interactions in crystals.","The journal of physical chemistry. A","2010","114","1","172","182","10.1021/jp907441p","","","0.71073","MoKα","","0.0505","0.0444","","","0.1347","0.1416","","","","","","0.929","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502746","6.3063","0.001","10.8492","0.0017","12.374","0.002","107.847","0.003","98.976","0.003","103.827","0.003","758.1","0.2","183","2","183","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H14 N2 O4 -","- C18 H14 N2 O4 -","- C36 H28 N4 O8 -","2","1","","Sonoda, Yoriko; Tsuzuki, Seiji; Goto, Midori; Tohnai, Norimitsu; Yoshida, Masaru","Fluorescence spectroscopic properties of nitro-substituted diphenylpolyenes: effects of intramolecular planarization and intermolecular interactions in crystals.","The journal of physical chemistry. A","2010","114","1","172","182","10.1021/jp907441p","","","0.71073","MoKα","","0.0661","0.0482","","","0.1258","0.1394","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502760","11.408","0.002","25.189","0.005","28.093","0.005","90","","90","","90","","8073","3","123","2","123","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C47 H49 N3 -","- C46.7 H48.1 N3 -","- C373.6 H384.8 N24 -","8","1","","Suwa, Kazuya; Otsuki, Joe; Goto, Kei","Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.","The journal of physical chemistry. A","2010","114","2","884","890","10.1021/jp909922y","","","0.71075","MoKα","","0.1313","0.099","","","0.186","0.2174","","","","","","1.171","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502761","11.4828","0.0014","12.8037","0.0016","17.557","0.002","103.938","0.0017","103.837","0.0008","98.1698","0.0014","2377.3","0.5","123","2","123","2","","","","","","","","3","P -1","-P 1","2","","","","- C61 H61 N3 -","- C61 H61 N3 -","- C122 H122 N6 -","2","1","","Suwa, Kazuya; Otsuki, Joe; Goto, Kei","Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.","The journal of physical chemistry. A","2010","114","2","884","890","10.1021/jp909922y","","","0.71075","MoKα","","0.0627","0.0522","","","0.1261","0.1353","","","","","","0.923","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502762","13.967","0.008","17.661","0.009","20.091","0.011","95.541","0.009","99.166","0.009","96.727","0.009","4825","5","120","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C61 H61 N3 O -","- C59.96 H61 N3 O -","- C239.84 H244 N12 O4 -","4","2","","Suwa, Kazuya; Otsuki, Joe; Goto, Kei","Photoisomerization and thermal isomerization of shuttlecock- and bowl-equipped (phenylazo)pyridines.","The journal of physical chemistry. A","2010","114","2","884","890","10.1021/jp909922y","","","0.7107","MoKα","","0.0875","0.066","","","0.1563","0.1747","","","","","","1.116","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516284","9.09","0.003","9.537","0.003","10.42","0.005","106.112","0.007","105.815","0.007","106.854","0.005","766.9","0.5","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C4 H10 N2 O5 Zn -","- C4 H10 N2 O5 Zn -","- C16 H40 N8 O20 Zn4 -","4","2","","Mroué, Kamal H; Power, William P.","High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.","The journal of physical chemistry. A","2010","114","1","324","335","10.1021/jp908325n","","","0.71073","MoKα","","0.0383","0.035","","","0.0911","0.0972","","","","","","1.41","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516285","7.9306","0.0003","11.7739","0.0004","11.4156","0.0004","90","","105.441","0.001","90","","1027.45","0.06","243","1","243","1","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H8 Cl2 N4 Zn -","- C6 H8 Cl2 N4 Zn -","- C24 H32 Cl8 N16 Zn4 -","4","1","","Mroué, Kamal H; Power, William P.","High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.","The journal of physical chemistry. A","2010","114","1","324","335","10.1021/jp908325n","","","0.71073","MoKα","","0.0228","0.0211","","","0.0528","0.0531","","","","","","1.968","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516286","5.1893","0.0002","23.2065","0.0008","15.0008","0.0005","90","","92.561","0.001","90","","1804.67","0.11","200","2","296","2","","","","","","","","7","C 1 2 1","C 2y","5","","","","- C6 H22 N2 Na2 O10 S2 Zn -","- C6 H17 N2 Na2 O10 S2 Zn -","- C24 H68 N8 Na8 O40 S8 Zn4 -","4","1","","Mroué, Kamal H; Power, William P.","High-field solid-state (67)Zn NMR spectroscopy of several zinc-amino acid complexes.","The journal of physical chemistry. A","2010","114","1","324","335","10.1021/jp908325n","","","0.71073","MoKα","","0.0379","0.0355","","","0.0887","0.0898","","","","","","1.377","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""