# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-03-11T01:46:16+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. B') AND volume = 120 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
"1543453","9.0158","0.0006","12.2248","0.0007","13.1669","0.0008","108.203","0.001","99.324","0.001","107.088","0.001","1265.2","0.14","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C60 H58 Cl4 N4 O2 -","- C60 H58 Cl4 N4 O2 -","- C60 H58 Cl4 N4 O2 -","1","0.5","","Zhu, Yangjie; Chen, Weiping; Wang, Tong; Wang, Haibo; Wang, Yue; Yan, Donghang","Highly Crystalline Films of Organic Small Molecules with Alkyl Chains Fabricated by Weak Epitaxy Growth.","The journal of physical chemistry. B","2016","120","18","4310","4318","10.1021/acs.jpcb.6b01579","","","0.71073","MoKα","","0.0781","0.0637","","","0.1792","0.1993","","","","","","1.046","","","","has coordinates","301779","2025-08-18","16:06:47",""
"1554043","16.5192","0.0006","16.5192","0.0006","46.471","0.003","90","","90","","90","","12681.2","1","200","2","200.15","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- C45.5 Cl6 Eu P3 -","- C45.5 Cl6 Eu P3 -","- C364 Cl48 Eu8 P24 -","8","1","","Alvarez-Vicente, Jorge; Dandil, Sahra; Banerjee, Dipanjan; Gunaratne, H. Q. Nimal; Gray, Suzanne; Felton, Solveig; Srinivasan, Geetha; Kaczmarek, Anna M.; Van Deun, Rik; Nockemann, Peter","Easily Accessible Rare-Earth-Containing Phosphonium Room-Temperature Ionic Liquids: EXAFS, Luminescence, and Magnetic Properties.","The journal of physical chemistry. B","2016","120","23","5301","5311","10.1021/acs.jpcb.6b03870","","","0.71073","MoKα","","0.1469","0.1267","","","0.2721","0.2823","","","","","","1.198","","","","has coordinates","236484","2020-10-21","18:00:00",""
"1554044","6.4415","0.0005","7.3787","0.0006","8.5998","0.0008","105.661","0.004","107.985","0.003","96.254","0.003","366","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H14 Co N8 O2 -","- C10 H14 Co N8 O2 -","- C10 H14 Co N8 O2 -","1","0.5","","Pal, Pampi; Konar, Saugata; Lama, Prem; Das, Kinsuk; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata","On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer.","The journal of physical chemistry. B","2016","120","27","6803","6811","10.1021/acs.jpcb.6b04046","","","0.71073","MoKα","","0.0378","0.0376","","","0.1269","0.1271","","","","","","1.126","","","","has coordinates","236486","2020-10-21","18:00:00",""
"1554045","13.9366","0.001","8.8995","0.0006","14.6385","0.001","90","","117.76","0.002","90","","1606.63","0.19","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 Co N9 -","- C14 H11 Co N9 -","- C56 H44 Co4 N36 -","4","1","","Pal, Pampi; Konar, Saugata; Lama, Prem; Das, Kinsuk; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata","On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer.","The journal of physical chemistry. B","2016","120","27","6803","6811","10.1021/acs.jpcb.6b04046","","","0.71073","MoKα","","0.0514","0.0398","","","0.1495","0.1565","","","","","","1.277","","","","has coordinates","236487","2020-10-21","18:00:00",""
"1554046","11.549","0.005","11.549","0.005","27.874","0.005","90","0.005","90","0.005","120","0.005","3220","2","100","","100","","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C53 H47 N O6 -","- C53 H47 N O6 -","- C159 H141 N3 O18 -","3","0.5","","Pitrat, Delphine; Daugey, Nicolas; Jean, Marion; Vanthuyne, Nicolas; Wien, Frank; Ducasse, Laurent; Calin, Nathalie; Buffeteau, Thierry; Brotin, Thierry","Unusual Chiroptical Properties of the Cryptophane-222 Skeleton.","The journal of physical chemistry. B","2016","120","49","12650","12659","10.1021/acs.jpcb.6b09771","","","1.5418","CuKα","","0.0472","0.0468","","","0.1252","0.1258","","","","","","1.04","","","","has coordinates,has disorder","236489","2020-10-21","18:00:00",""
"1554047","11.5313","0.0007","11.5313","0.0007","27.9387","0.0018","90","","90","","120","","3217.3","0.3","100","","100","","","","","","","","","3","P 31 2 1","P 31 2""","152","","","","- C48 H42 O6 -","- C48 H42 O6 -","- C144 H126 O18 -","3","0.5","","Pitrat, Delphine; Daugey, Nicolas; Jean, Marion; Vanthuyne, Nicolas; Wien, Frank; Ducasse, Laurent; Calin, Nathalie; Buffeteau, Thierry; Brotin, Thierry","Unusual Chiroptical Properties of the Cryptophane-222 Skeleton.","The journal of physical chemistry. B","2016","120","49","12650","12659","10.1021/acs.jpcb.6b09771","","","1.54184","CuKα","","0.0504","0.0472","","","0.1187","0.1222","","","","","","1.084","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""