# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-04-28T00:59:22+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 = 125 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
"1563411","5.1068","0.0004","8.5769","0.0006","17.3195","0.0011","90","","90","","90","","758.6","0.09","223","2","223","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C2 H6 B F4 Li O2 S -","- C2 H6 B F4 Li O2 S -","- C8 H24 B4 F16 Li4 O8 S4 -","4","1","","Ugata, Yosuke; Sasagawa, Shohei; Tatara, Ryoichi; Ueno, Kazuhide; Watanabe, Masayoshi; Dokko, Kaoru","Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF<sub>4</sub>/Sulfone Solutions.","The journal of physical chemistry. B","2021","125","24","6600","6608","10.1021/acs.jpcb.1c01361","","","0.71073","MoKα","","0.0505","0.0453","","","0.1131","0.1162","","","","","","1.08","","","","has coordinates","266972","2021-07-04","01:48:38",""
"1564538","24.6363","0.0015","16.8157","0.0008","10.0197","0.0004","90","","90","","90","","4150.9","0.4","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","'2-[(2-azaniumyl-3-phenylpropanoyl)amino]-3-phenylpropanoate propan-1-ol solvate'","","- C19.8 H24.8 N2 O3.6 -","- C19.8 H24.8 N2 O3.6 -","- C158.4 H198.4 N16 O28.8 -","8","2","","Chaker, Ziyad; Chervy, Pierre; Boulard, Yves; Bressanelli, Stéphane; Retailleau, Pascal; Paternostre, Maité; Charpentier, Thibault","Systematic Method for the Exploration, Representation, and Classification of the Diphenylalanine Solvatomorphic Space.","The journal of physical chemistry. B","2021","125","33","9454","9466","10.1021/acs.jpcb.1c04203","","x-ray","0.71073","MoKα","","0.11","0.0854","","","0.239","0.266","","","","","","1.03","","","","has coordinates","268461","2021-09-04","01:21:22",""
"1565114","10.1344","0.0015","11.872","0.0018","24.645","0.003","89.272","0.004","83.728","0.004","78.417","0.004","2887.3","0.7","173","","173","","","","","","","","","4","P -1","-P 1","2","","","","- C74 H71 N2 O2 -","- C74 H71 N2 O2 -","- C148 H142 N4 O4 -","2","1","","Usta, Hakan; Cosut, Bunyemin; Alkan, Fahri","Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(<i>p</i>-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory.","The journal of physical chemistry. B","2021","125","42","11717","11731","10.1021/acs.jpcb.1c07165","","","0.71073","MoKα","","0.1673","0.0781","","","0.1686","0.2087","","","","","","1.027","","","","has coordinates","270285","2021-11-04","01:14:40",""