# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-14T17:00:47+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 = 107 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
"1507215","29.749","0.002","5.2799","0.0002","20.736","0.001","90","","130.032","0.0008","90","","2493.9","0.2","296.1","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C22 H16 N8 O15 -","- C22 H18 N8 O15 -","- C88 H72 N32 O60 -","4","0.5","","Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi","Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids","The Journal of Physical Chemistry B","2003","107","26","6248","","10.1021/jp027219f","","","0.7107","MoKα","","","0.038","","","","0.065","","","","","","1.154","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1507216","15.0526","0.0009","7.086","0.001","22.0077","0.0003","90","","90","0.2","90","","2347.4","0.4","296.1","","","","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C22 H16 N6 O10 -","- C22 H16 N6 O10 -","- C88 H64 N24 O40 -","4","0.5","","Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi","Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids","The Journal of Physical Chemistry B","2003","107","26","6248","","10.1021/jp027219f","","","0.7107","MoKα","","","0.047","","","","0.058","","","","","","1.077","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1507217","4.93","0.0004","19.793","0.001","11.6871","0.0007","90","","92.022","0.003","90","","1139.71","0.13","296.1","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H16 N6 O10 -","- C22 H16 N6 O10 -","- C44 H32 N12 O20 -","2","0.5","","Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi","Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids","The Journal of Physical Chemistry B","2003","107","26","6248","","10.1021/jp027219f","","","0.7107","MoKα","","","0.059","","","","0.064","","","","","","1.155","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1507218","6.1356","0.0002","9.5362","0.0003","11.899","0.0004","90","","90","","90","","696.21","0.04","173","2","173","2","","","","","","","Prof. A. Sykes - USD","5","P 21 21 21","P 2ac 2ab","19","p-ClC6H4NHCHO","","","- C7 H6 Cl N O -","- C7 H6 Cl N O -","- C28 H24 Cl4 N4 O4 -","4","1","","Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G.","Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond","The Journal of Physical Chemistry B","2003","107","31","7601","7606","10.1021/jp034271i","","","0.71073","MoKα","","0.0585","0.0531","","0.1562","0.1495","","","","1.077","1.094","1.094","","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507219","6.0873","0.001","9.571","0.003","12.076","0.004","90","","90","","90","","703.6","0.3","20","2","20","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","p-ClC6H4NHCHO","","","- C7 H6 Cl N O -","- C7 H6 Cl N O -","- C28 H24 Cl4 N4 O4 -","4","1","","Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G.","Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond","The Journal of Physical Chemistry B","2003","107","31","7601","7606","10.1021/jp034271i","","neutron","","neutron","","0.094","0.09","","","0.094","0.096","","","3.05","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507220","9.5704","0.0002","11.9479","0.0001","18.4555","0.0002","90","","90","","90","","2110.32","0.05","173","2","173","2","","","","","","","Prof. A. Sykes - USD","5","P 21 21 21","P 2ac 2ab","19","p-ClC6H4NHCHO","","","- C7 H6 Cl N O -","- C7 H6 Cl N O -","- C84 H72 Cl12 N12 O12 -","12","3","","Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G.","Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond","The Journal of Physical Chemistry B","2003","107","31","7601","7606","10.1021/jp034271i","","","0.71073","MoKα","","0.0715","0.0451","","0.1367","0.1184","","","","1.041","1.177","1.177","","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1507221","8.592","0.01","8.845","0.01","11.192","0.01","109.64","0.05","90.56","0.05","103.92","0.05","773.7","1.5","293","2","100","5","","","","","","","","5","P 1","P 1","1","NAD+","beta-Nicotinamide Adenine Dinucleotide","","- C21 H35 N7 O18 P2 -","- C21 H35 N7 O18 P2 -","- C21 H35 N7 O18 P2 -","1","1","","Guillot, Benoît; Muzet, Nicolas; Artacho, Emilio; Lecomte, Claude; Jelsch, Christian","Experimental and Theoretical Electron Density Studies in Large Molecules: NAD+, β-Nicotinamide Adenine Dinucleotide","The Journal of Physical Chemistry B","2003","107","34","9109","","10.1021/jp034478b","","","0.7107","MoKα","","0.0127","0.0123","","","0.0126","0.0127","","","","","","1.11","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507222","15.475","0.0002","8.8408","0.0001","25.0585","0.0004","90","","90","","90","","3428.29","0.08","293","2","293","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C26.553 H26 Cd3 Cl1.447 N8.553 O3 -","- C26.553 H26 Cd3 Cl1.447 N8.553 O3 -","- C106.212 H104 Cd12 Cl5.788 N34.212 O12 -","4","0.5","","Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa","Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption","The Journal of Physical Chemistry B","2003","107","35","9261","","10.1021/jp035030d","","","0.71069","MoKα","","0.072","0.0324","","","0.0733","0.1075","","","","","","0.881","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507223","7.3945","0.0001","11.5399","0.0002","30.4358","0.0004","90","","94.7525","0.0006","90","","2588.21","0.07","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C20 H24 F12 N2 O2 P2 -","- C20 H24 F12 N2 O2 P2 -","- C80 H96 F48 N8 O8 P8 -","4","1","","Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa","Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption","The Journal of Physical Chemistry B","2003","107","35","9261","","10.1021/jp035030d","","","0.71069","MoKα","","0.143","0.067","","","0.1983","0.2277","","","","","","0.874","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507224","10.9203","0.0008","10.9203","0.0008","14.658","0.004","90","","90","","90","","1748","0.5","298.1","","","","","","","","","","","6","P 4/n c c :2","-P 4a 2ac","130","","","","- C8 H10 N8 O5 Sm W -","- C8 N8 O5 Sm W -","- C32 N32 O20 Sm4 W4 -","4","0.25","","Hozumi, Toshiya; Ohkoshi, Shin-ichi; Arimoto, Yoichi; Seino, Hidetake; Mizobe, Yasushi; Hashimoto, Kazuhito","Cooling-rate Dependent Ferromagnetism in a Two-dimensional Cyano-bridged Sm(III)-W(V) Complex","The Journal of Physical Chemistry B","2003","107","42","11571","","10.1021/jp0356057","","","0.7107","MoKα","","","0.037","","","","0.132","","","","","","0.976","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1507229","17.95","0.002","18.879","0.003","11.2281","0.0013","90","","100.7","0.012","90","","3738.8","0.9","213","","213","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 O2 -","- C15 H16 O2 -","- C180 H192 O24 -","12","3","","Wolak, J. E.; Knutson, J.; Martin, J. D.; Boyle, P.; Sargent, Andrew L.; White, Jeffery L.","Dynamic Disorder and Conformer Exchange in the Crystalline Monomer of Polycarbonate","The Journal of Physical Chemistry B","2003","107","48","13293","","10.1021/jp036527q","","","0.71073","MolybdenumKα","","0.116","0.055","","0.058","0.056","","","","","1.51","1.51","","","","","has coordinates","176435","2020-10-21","18:00:00",""