# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T07:58:44+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 Letters') AND volume = 2 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
"8000074","5.9686","0.0001","13.7161","0.0004","22.6208","0.0006","90","","90","","90","","1851.87","0.08","293","2","293","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C23 H16 O2 S2 -","- C23 H16 O2 S2 -","- C92 H64 O8 S8 -","4","0.5","","Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S.","Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties","The Journal of Physical Chemistry Letters","2011","2","6","648","","10.1021/jz200126s","","","0.71073","MoKα","","0.0571","0.0433","","","0.1125","0.1212","","","","","","1.06","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000075","16.9741","0.0004","6.496","0.0002","7.1152","0.0002","90","","91.0088","0.0013","90","","784.43","0.04","293","2","293","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- C21 H12 O S2 -","- C21 H12 O S2 -","- C42 H24 O2 S4 -","2","0.5","","Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S.","Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties","The Journal of Physical Chemistry Letters","2011","2","6","648","","10.1021/jz200126s","","","0.71073","MoKα","","0.0315","0.0292","","","0.0769","0.0786","","","","","","1.067","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000076","14.8678","0.0004","7.5297","0.0001","16.9934","0.0005","90","","95.7169","0.0012","90","","1892.95","0.08","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H12 N2 S2 -","- C24 H12 N2 S2 -","- C96 H48 N8 S8 -","4","1","","Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S.","Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties","The Journal of Physical Chemistry Letters","2011","2","6","648","","10.1021/jz200126s","","","0.71073","MoKα","","0.0531","0.0368","","","0.0848","0.0933","","","","","","1.027","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000077","8.8519","0.0002","9.6987","0.0002","13.1288","0.0003","70.3916","0.001","78.2754","0.0013","82.4345","0.0013","1037.15","0.04","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C23 H6 F10 O2 S2 -","- C23 H6 F10 O2 S2 -","- C46 H12 F20 O4 S4 -","2","1","","Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S.","Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties","The Journal of Physical Chemistry Letters","2011","2","6","648","","10.1021/jz200126s","","","0.71073","MoKα","","0.0751","0.066","","","0.188","0.1919","","","","","","1.137","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000078","16.8693","0.0005","7.6992","0.0002","32.7451","0.0009","90","","96.783","0.0012","90","","4223.2","0.2","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C24 H2 F10 N2 S2 -","- C24 H2 F10 N2 S2 -","- C192 H16 F80 N16 S16 -","8","2","","Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S.","Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties","The Journal of Physical Chemistry Letters","2011","2","6","648","","10.1021/jz200126s","","","0.71073","MoKα","","0.1085","0.0523","","","0.0883","0.1035","","","","","","1.004","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000079","8.3262","0.0003","9.9514","0.0004","12.7866","0.0005","112.274","0.002","99.195","0.002","91.288","0.003","963.8","0.07","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C23 H11 F5 O2 S2 -","- C23 H11 F5 O2 S2 -","- C46 H22 F10 O4 S4 -","2","1","","Reddy, J. Sreedhar; Kale, Tejaswini; Balaji, Ganapathy; Chandrasekaran, A.; Thayumanavan, S.","Cyclopentadithiophene-Based Organic Semiconductors: Effect of Fluorinated Substituents on Electrochemical and Charge Transport Properties","The Journal of Physical Chemistry Letters","2011","2","6","648","","10.1021/jz200126s","","","0.71073","MoKα","","0.0598","0.0386","","","0.0893","0.0988","","","","","","1.095","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000080","6.2952","0.0013","13.29","0.003","17.297","0.004","90","","101.4","0.03","90","","1418.6","0.6","293","2","293","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C33 H30 F6 N2 -","- C33 H30 F6 N2 -","- C66 H60 F12 N4 -","2","1","","Dou, Chuandong; Han, Liang; Zhao, Shanshan; Zhang, Hongyu; Wang, Yue","Multi-Stimuli-Responsive Fluorescence Switching of a Donor−Acceptor π-Conjugated Compound","The Journal of Physical Chemistry Letters","2011","2","6","666","","10.1021/jz200140c","","","0.71073","MoKα","","0.2184","0.0909","","","0.2118","0.2745","","","","","","0.993","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000081","10.6905","0.0004","10.6905","0.0004","12.9823","0.0004","90","","90","","90","","1483.71","0.09","296","2","296","2","","","","","","","","4","P 41","P 4w","76","","","","- C13 H15 N4 O6 -","- C13 H15 N4 O6 -","- C52 H60 N16 O24 -","4","1","","Shiomi, Daisuke; Kanzaki, Yuki; Okada, Sho; Arima, Ryosuke; Miyazaki, Yuji; Inaba, Akira; Tanaka, Rika; Sato, Kazunobu; Takui, Takeji","An Enantiopair of Organic Ferromagnet Crystals Based on Helical Molecular Packing of Achiral Organic Radicals","The Journal of Physical Chemistry Letters","2011","2","24","3036","","10.1021/jz2014105","","","1.54178","CuKα","","0.0388","0.0384","","","0.0898","0.0905","","","","","","1.112","","","","has coordinates","176432","2020-10-21","18:00:00",""
"8000082","10.6835","0.0003","10.6835","0.0003","12.9899","0.0004","90","","90","","90","","1482.63","0.07","296","2","296","2","","","","","","","","4","P 43","P 4cw","78","","","","- C13 H15 N4 O6 -","- C13 H15 N4 O6 -","- C52 H60 N16 O24 -","4","1","","Shiomi, Daisuke; Kanzaki, Yuki; Okada, Sho; Arima, Ryosuke; Miyazaki, Yuji; Inaba, Akira; Tanaka, Rika; Sato, Kazunobu; Takui, Takeji","An Enantiopair of Organic Ferromagnet Crystals Based on Helical Molecular Packing of Achiral Organic Radicals","The Journal of Physical Chemistry Letters","2011","2","24","3036","","10.1021/jz2014105","","","1.54178","CuKα","","0.0432","0.0417","","","0.096","0.0976","","","","","","1.141","","","","has coordinates","176728","2020-10-21","18:00:00",""
"8000083","5.2307","0.0001","9.6701","0.0002","15.5374","0.0003","90","","98.565","0.002","90","","777.14","0.03","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C10 H7 N O3 -","- C10 H7 N O3 -","- C40 H28 N4 O12 -","4","1","","Tang, Kuo-Chun; Chen, Chyi-Lin; Chuang, Hsiao-Han; Chen, Jien-Lian; Chen, Yi-Ju; Lin, Yi-Chih; Shen, Jiun-Yi; Hu, Wei-Ping; Chou, Pi-Tai","A Genuine Intramolecular Proton Relay System Undergoing Excited-State Double Proton Transfer Reaction","The Journal of Physical Chemistry Letters","2011","2","24","3063","","10.1021/jz201439w","","","1.54178","CuKα","","0.045","0.0413","","","0.1099","0.1145","","","","","","1.072","","","","has coordinates","211175","2020-10-21","18:00:00",""