# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-02T03:36:13+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. A') AND volume = 119 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
"1518735","10.981","0.002","16.009","0.0019","19.987","0.0018","90","","90","","90","","3513.6","0.8","122","1","122","1","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C46 H34 N4 O4 -","- C46 H34 N4 O4 -","- C184 H136 N16 O16 -","4","0.5","","Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob","Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.","The journal of physical chemistry. A","2015","119","10","1906","1916","10.1021/jp5122849","","","0.71073","MoKα","","0.0908","0.062","","","0.1469","0.1686","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518736","10.069","0.004","13.876","0.003","16.5","0.006","109.803","0.019","94.46","0.02","103.692","0.02","2075.7","1.3","122","1","122","1","","","","","","","","4","P -1","-P 1","2","","","","- C55 H48 N2 O3 -","- C55 H48 N2 O3 -","- C110 H96 N4 O6 -","2","1","","Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob","Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.","The journal of physical chemistry. A","2015","119","10","1906","1916","10.1021/jp5122849","","","0.71073","MoKα","","0.0733","0.0501","","","0.1116","0.1255","","","","","","1.055","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518737","8.5037","0.0011","9.8109","0.0013","13.1211","0.0007","92.898","0.01","97.615","0.009","107.974","0.009","1027.2","0.2","122","1","122","1","","","","","","","","4","P -1","-P 1","2","","","","- C55 H44 N2 O2 -","- C55 H44 N2 O2 -","- C55 H44 N2 O2 -","1","0.5","","Nielsen, Christian Benedikt Orea; Sørensen, Henning Osholm; Kongsted, Jacob","Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers.","The journal of physical chemistry. A","2015","119","10","1906","1916","10.1021/jp5122849","","","0.71073","MoKα","","0.0706","0.0495","","","0.1128","0.1283","","","","","","1.008","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518931","21.7652","0.0008","20.7937","0.0008","17.9564","0.0007","90","","95.343","0.002","90","","8091.4","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C37.5 H4 Br8 Cl F15 N4 -","- C37.5 H4 Br8 Cl F15 N4 -","- C300 H32 Br64 Cl8 F120 N32 -","8","1","","Capar, Jan; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik","Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.","The journal of physical chemistry. A","2015","119","14","3452","3457","10.1021/jp511188c","","","0.6199","synchrotron","","0.07","0.0452","","","0.1235","0.1416","","","","","","1.032","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1519650","11.8085","0.0009","15.4553","0.0012","25.507","0.002","73.327","0.003","88.656","0.003","71.56","0.003","4218.8","0.6","123","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C52 H45 N3 O6 -","- C52 H45 N3 O6 -","- C208 H180 N12 O24 -","4","2","","Heinz, Luisa G.; Yushchenko, Oleksandr; Neuburger, Markus; Vauthey, Eric; Wenger, Oliver S.","Tetramethoxybenzene is a Good Building Block for Molecular Wires: Insights from Photoinduced Electron Transfer.","The journal of physical chemistry. A","2015","119","22","5676","","10.1021/acs.jpca.5b03649","","","1.54178","CuKα","","0.0683","0.0659","","0.0767","0.0693","0.0688","","","","","","1.074","","","","has coordinates","138288","2020-10-21","18:00:00",""
"1519687","19.8829","0.0006","17.3599","0.0006","17.7114","0.0007","90","0.0013","93.9113","0.0012","90","0.003","6099.1","0.4","123","","123","","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C59 H41 Eu F18 O8 P2 Ru2 -","- C59 H41 Eu F18 O8 P2 Ru2 -","- C236 H164 Eu4 F72 O32 P8 Ru8 -","4","0.5","","Hasegawa, Yasuchika; Sato, Nao; Hirai, Yuichi; Nakanishi, Takayuki; Kitagawa, Yuichi; Kobayashi, Atsushi; Kato, Masako; Seki, Tomohiro; Ito, Hajime; Fushimi, Koji","Enhanced electric dipole transition in lanthanide complex with organometallic ruthenocene units.","The journal of physical chemistry. A","2015","119","20","4825","4833","10.1021/acs.jpca.5b01809","","","0.71075","MoKα","","0.0367","0.0328","","","0.0887","0.0912","","","","","","1.076","","","","has coordinates","138289","2020-10-21","18:00:00",""
"1519688","13.2288","0.0008","15.9521","0.0009","25.7223","0.0015","89.205","0.002","78.7105","0.0018","85.587","0.002","5307.3","0.5","123","","123","","","","","","","","","7","P -1","-P 1","2","","","","- C49 H31 Eu F18 O8 P2 Ru -","- C49 H31 Eu F18 O8 P2 Ru -","- C196 H124 Eu4 F72 O32 P8 Ru4 -","4","2","","Hasegawa, Yasuchika; Sato, Nao; Hirai, Yuichi; Nakanishi, Takayuki; Kitagawa, Yuichi; Kobayashi, Atsushi; Kato, Masako; Seki, Tomohiro; Ito, Hajime; Fushimi, Koji","Enhanced electric dipole transition in lanthanide complex with organometallic ruthenocene units.","The journal of physical chemistry. A","2015","119","20","4825","4833","10.1021/acs.jpca.5b01809","","","0.71075","MoKα","","0.1206","0.1004","","","0.2715","0.2779","","","","","","1.616","","","","has coordinates","138289","2020-10-21","18:00:00",""
"1519689","11.152","0.003","12.874","0.003","13.332","0.003","90","","90.179","0.006","90","","1914.1","0.8","123","","123","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C28 H21 N -","- C28 H21 N -","- C112 H84 N4 -","4","1","","Sasaki, Shunsuke; Hattori, Kengo; Igawa, Kazunobu; Konishi, Gen-Ichi","Directional Control of π-Conjugation Enabled by Distortion of the Donor Plane in Diarylaminoanthracenes: A Photophysical Study.","The journal of physical chemistry. A","2015","119","20","4898","4906","10.1021/acs.jpca.5b03238","","","0.71075","MoKα","","0.1449","0.1179","","","0.1882","0.1984","","","","","","1.246","","","","has coordinates","138290","2020-10-21","18:00:00",""
"1519690","12.939","0.003","8.692","0.002","16.454","0.004","90","","105.933","0.016","90","","1779.4","0.7","123","","123","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C26 H19 N -","- C26 H18 N -","- C104 H72 N4 -","4","1","","Sasaki, Shunsuke; Hattori, Kengo; Igawa, Kazunobu; Konishi, Gen-Ichi","Directional Control of π-Conjugation Enabled by Distortion of the Donor Plane in Diarylaminoanthracenes: A Photophysical Study.","The journal of physical chemistry. A","2015","119","20","4898","4906","10.1021/acs.jpca.5b03238","","","1.54187","CuKα","","","0.0463","","","","0.1073","","","","","","1","","","","has coordinates","138290","2020-10-21","18:00:00",""
"1520293","14.2564","0.0005","4.6063","0.0002","10.7577","0.0003","90","","90","","90","","706.45","0.04","293","2","293","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C5 H5 Br2 N -","- C5 H5 Br2 N -","- C20 H20 Br8 N4 -","4","1","","Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.","Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.","The journal of physical chemistry. A","2015","119","18","4108","4117","10.1021/acs.jpca.5b02102","","","0.71073","MoKα","","0.0308","0.0256","","","0.0548","0.0572","","","","","","1.067","","","","has coordinates","138011","2020-10-21","18:00:00",""
"1520294","7.3965","0.0003","14.3362","0.0004","14.5021","0.0004","90","","90","","90","","1537.77","0.09","293","2","293","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C7 H10 Cl N -","- C7 H10 Cl N -","- C56 H80 Cl8 N8 -","8","1","","Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.","Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.","The journal of physical chemistry. A","2015","119","18","4108","4117","10.1021/acs.jpca.5b02102","","","0.71073","MoKα","","0.0444","0.0401","","","0.1077","0.1117","","","","","","1.034","","","","has coordinates","138012","2020-10-21","18:00:00",""
"1520295","10.8192","0.001","16.9726","0.0005","6.8298","0.0007","90","","130.762","0.016","90","","949.9","0.3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C5 H7 Br2 Cl N2 O -","- C5 H7 Br2 Cl N2 O -","- C20 H28 Br8 Cl4 N8 O4 -","4","1","","Rumyantsev, Misha; Sitnikov, Nikolay S.; Somov, Nikolay V.","Hydrogen-bond-assisted organocatalytic acetalization of secondary alcohols: experimental and theoretical studies.","The journal of physical chemistry. A","2015","119","18","4108","4117","10.1021/acs.jpca.5b02102","","","0.71073","MoKα","","0.0465","0.0327","","","0.0704","0.0761","","","","","","1.021","","","","has coordinates","138013","2020-10-21","18:00:00",""
"1520381","4.6265","0.0004","5.6189","0.0006","38.026","0.004","90","","90.753","0.004","90","","988.43","0.17","90","","90","","","","","","","","","4","P 1 n 1","P -2yac","7","","","","- C21 H31 N3 O2 -","- C21 H31 N3 O2 -","- C42 H62 N6 O4 -","2","1","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.1511","0.0903","","","0.2308","0.301","","","","","","1.131","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1520382","9.7164","","12.2827","","20.5362","","89.4219","","77.1355","","72.4856","","2274.31","","90","","90","","","","","","","","","6","P -1","-P 1","2","","","","- C44 H67 I Li N7 O5 -","- C44 H67 I Li N7 O5 -","- C88 H134 I2 Li2 N14 O10 -","2","1","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.0673","0.0572","","","0.1267","0.1322","","","","","","1.068","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1520383","7.72739","0.00014","52.0258","0.0009","28.9218","0.0005","90","","93.4544","0.0008","90","","11606.1","0.4","90","","90","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C37 H67 Cl N4 O2 -","- C37 H67 Cl N4 O2 -","- C444 H804 Cl12 N48 O24 -","12","3","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.3103","0.1093","","","0.2666","0.3795","","","","","","0.864","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1520384","8.0639","0.0006","16.5724","0.0011","29.689","0.002","79.436","0.003","86.017","0.004","89.75","0.003","3890.8","0.5","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C37 H66 N4 O4 -","- C37 H66 N4 O4 -","- C148 H264 N16 O16 -","4","2","","Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki","Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.","The journal of physical chemistry. A","2015","119","24","6223","6231","10.1021/acs.jpca.5b02850","","","1.54187","CuKα","","0.3919","0.1477","","","0.319","0.4673","","","","","","0.911","","","","has coordinates","140174","2020-10-21","18:00:00",""
"1529344","12.3376","0.001","19.514","0.002","7.6624","0.0009","90","","102.727","0.009","90","","1799.4","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H18 Br O6 P S -","- C13 H18 Br O6 P S -","- C52 H72 Br4 O24 P4 S4 -","4","1","","Rodrigues, Alessandro; Olivato, Paulo R.; Zukerman-Schpector, Julio; Maganhi, Stella H.; Reis, Adriana K. C. A.; Tiekink, Edward R. T.","Molecular Structures of Isomeric Ortho, Meta, and Para Bromo-Substituted α-Methylsulfonyl-α-diethoxyphosphoryl Acetophenones by X-ray and DFT Molecular Orbital Calculations.","The journal of physical chemistry. A","2015","119","32","8714","8723","10.1021/acs.jpca.5b04019","","","0.71073","MoKα","","0.1829","0.0463","","","0.084","0.1124","","","","","","0.964","","","","has coordinates,has disorder","154717","2020-10-21","18:00:00",""
"1529713","16.679","0.006","11.552","0.004","19.833","0.007","90","","101.57","0.005","90","","3744","2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C45 H35 B2 F4 N5 -","- C45 H35 B2 F4 N5 -","- C180 H140 B8 F16 N20 -","4","1","","Kumar, Sunit; Gobeze, Habtom B.; Chatterjee, Tamal; D'Souza, Francis; Ravikanth, Mangalampalli","Directly Connected AzaBODIPY-BODIPY Dyad: Synthesis, Crystal Structure, and Ground- and Excited-State Interactions.","The journal of physical chemistry. A","2015","119","30","8338","8348","10.1021/acs.jpca.5b06328","","","0.7107","MoKα","","0.0802","0.0712","","","0.1437","0.1493","","","","","","1.171","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540571","8.917","0.0004","7.6126","0.0003","15.0884","0.0006","90","","90","","90","","1024.22","0.07","200","2","200","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C11 H14 N2 -","- C11 H14 N2 -","- C44 H56 N8 -","4","0.5","","Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.","Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.","The journal of physical chemistry. A","2015","119","49","11820","11836","10.1021/acs.jpca.5b09368","","","0.71073","MoKα","","0.077","0.0641","","","0.1708","0.1785","","","","","","1.071","","","","has coordinates","173599","2020-10-21","18:00:00",""
"1540572","8.4033","0.0017","8.2068","0.0016","10.092","0.002","90","","92.33","0.03","90","","695.4","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","DTABN","4-(di-tert-butylamino)benzonitrile","","- C15 H22 N2 -","- C15 H22 N2 -","- C30 H44 N4 -","2","1","","Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.","Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.","The journal of physical chemistry. A","2015","119","49","11820","11836","10.1021/acs.jpca.5b09368","","x-ray","1.54178","CuKα","","0.0297","0.0294","","","0.0768","0.077","","","","","","1.026","","","","has coordinates","173599","2020-10-21","18:00:00",""
"1540573","6.575","0.0013","7.956","0.0016","9.875","0.002","90.42","0.03","107.21","0.03","101.99","0.03","481.4","0.2","223","2","223","2","","","","","","","","3","P -1","-P 1","2","","","","- C12 H12 N2 -","- C12 H12 N2 -","- C24 H24 N4 -","2","1","","Druzhinin, Sergey I.; Galievsky, Victor A.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Dubbaka, Srinivas R.; Knochel, Paul; Mayer, Peter; Grosse, Christian; Stalke, Dietmar; Zachariasse, Klaas A.","Two-State Intramolecular Charge Transfer (ICT) with 3,5-Dimethyl-4-(dimethylamino)benzonitrile (MMD) and Its Meta-Isomer mMMD. Ground State Amino Twist Not Essential for ICT.","The journal of physical chemistry. A","2015","119","49","11820","11836","10.1021/acs.jpca.5b09368","","","0.71073","MoKα","","0.0437","0.0379","","","0.0966","0.1012","","","","","","1.031","","","","has coordinates","173599","2020-10-21","18:00:00",""
"1540706","4.9472","0.0002","7.4767","0.0003","10.3691","0.0003","68.856","0.003","86.708","0.002","70.864","0.003","337.15","0.02","20","0.1","20","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C7 H5 N O4 -","- C7 H5 N O4 -","- C14 H10 N2 O8 -","2","1","","Zhurov, Vladimir V.; Pinkerton, A. Alan","Inter- and Intramolecular Interactions in Crystalline 2-Nitrobenzoic Acid-An Experimental and Theoretical QTAIM Analysis.","The journal of physical chemistry. A","2015","119","52","13092","13100","10.1021/acs.jpca.5b10027","","","0.71073","MoKα","","0.014","0.014","","","","0.016","0.0158","","","","","1.341","","","","has coordinates","173598","2020-10-21","18:00:00",""
"1553992","7.0211","0.0002","8.3237","0.0002","15.1967","0.0004","86.651","0.0017","85.306","0.0019","89.485","0.0019","883.62","0.04","100","2","99.92","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H19 I N4 O4 -","- C16 H19 I N4 O4 -","- C32 H38 I2 N8 O8 -","2","1","","Rosokha, Sergiy V.; Loboda, Eric A.","Interplay of Halogen and π-π Charge-Transfer Bondings in Intermolecular Associates of Bromo- or Iododinitrobenzene with Tetramethyl-p-phenylenediamine.","The journal of physical chemistry. A","2015","119","16","3833","3842","10.1021/acs.jpca.5b01600","","","0.71073","MoKα","","0.0318","0.0266","","","0.0601","0.0628","","","","","","1.07","","","","has coordinates","236392","2020-10-21","18:00:00",""
"1553993","6.9478","0.0002","8.2799","0.0002","15.0522","0.0004","94.6594","0.0013","93.2402","0.0014","90.2781","0.0014","861.63","0.04","100","2","99.95","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H19 Br N4 O4 -","- C16 H19 Br N4 O4 -","- C32 H38 Br2 N8 O8 -","2","1","","Rosokha, Sergiy V.; Loboda, Eric A.","Interplay of Halogen and π-π Charge-Transfer Bondings in Intermolecular Associates of Bromo- or Iododinitrobenzene with Tetramethyl-p-phenylenediamine.","The journal of physical chemistry. A","2015","119","16","3833","3842","10.1021/acs.jpca.5b01600","","","0.71073","MoKα","","0.0498","0.0393","","","0.0986","0.1039","","","","","","1.023","","","","has coordinates","236394","2020-10-21","18:00:00",""
"1553994","7.7528","0.0004","19.1764","0.0011","11.3962","0.0006","90","","93.209","0.001","90","","1691.63","0.16","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C18 H18 B Cl N2 O3 -","- C18 H18 B Cl N2 O3 -","- C72 H72 B4 Cl4 N8 O12 -","4","1","","Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S.","Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media.","The journal of physical chemistry. A","2015","119","16","3853","3868","10.1021/acs.jpca.5b01921","","","0.71073","MoKα","","0.0643","0.0384","","","0.0927","0.1034","","","","","","1.016","","","","has coordinates","236396","2020-10-21","18:00:00",""
"1553995","9.4694","0.0008","13.2943","0.0011","14.0325","0.0012","90","","90.038","0.002","90","","1766.5","0.3","120","2","120","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H16 B F12 N O4 -","- C10 H16 B F12 N O4 -","- C40 H64 B4 F48 N4 O16 -","4","1","","Golub, Igor E.; Gulyaeva, Ekaterina S.; Filippov, Oleg A.; Dyadchenko, Victor P.; Belkova, Natalia V.; Epstein, Lina M.; Arkhipov, Dmitry E.; Shubina, Elena S.","Dihydrogen bond intermediated alcoholysis of dimethylamine-borane in nonaqueous media.","The journal of physical chemistry. A","2015","119","16","3853","3868","10.1021/acs.jpca.5b01921","","","0.71073","MoKα","","0.0875","0.0502","","","0.1","0.1161","","","","","","1.009","","","","has coordinates","236398","2020-10-21","18:00:00",""
"1553996","12.1161","0.0005","29.0903","0.0012","11.0501","0.0005","90","","92.127","0.002","90","","3892","0.3","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H25.95 Cd N6 O8.98 -","- C12 H16 Cd N6 O8.975 -","- C96 H128 Cd8 N48 O71.8 -","8","2","","Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline","Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.","The journal of physical chemistry. A","2015","119","45","11119","11127","10.1021/acs.jpca.5b07864","","","0.7749","synchrotron","","0.0732","0.0461","","","0.1035","0.1162","","","","","","1.036","","","","has coordinates,has disorder","236400","2020-10-21","18:00:00",""
"1553997","12.2555","0.0005","29.4689","0.0013","11.1087","0.0005","90","","92.396","0.002","90","","4008.5","0.3","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H25.8 Cd N6 O8.9 -","- C12 H16 Cd N6 O8.9 -","- C96 H128 Cd8 N48 O71.2 -","8","2","","Colaneri, Michael J.; Teat, Simon J.; Vitali, Jacqueline","Models for Copper Dynamic Behavior in Doped Cadmium dl-Histidine Crystals: Electron Paramagnetic Resonance and Crystallographic Analysis.","The journal of physical chemistry. A","2015","119","45","11119","11127","10.1021/acs.jpca.5b07864","","","0.7749","synchrotron","","0.0795","0.0576","","","0.132","0.1485","","","","","","1.042","","","","has coordinates,has disorder","236402","2020-10-21","18:00:00",""
"1553998","9.9486","0.0011","10.079","0.0015","10.8072","0.0015","100.318","0.005","90.072","0.005","96.899","0.005","1058.1","0.2","298","2","298","2","","","","","","","","4","P -1","-P 1","2","","","","- C29 H21 Cl N -","- C29 H21 Cl N -","- C58 H42 Cl2 N2 -","2","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.0938","0.0595","","","0.1771","0.2056","","","","","","1.049","","","","has coordinates,has disorder","236403","2020-10-21","18:00:00",""
"1553999","7.2042","0.0003","15.6697","0.0006","12.5803","0.0005","90","","91.753","0.002","90","","1419.5","0.1","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H14 O2 -","- C18 H14 O2 -","- C72 H56 O8 -","4","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.0491","0.0378","","","0.1141","0.1211","","","","","","1.624","","","","has coordinates","236405","2020-10-21","18:00:00",""
"1554000","9.872","0.003","12.082","0.003","12.46","0.003","90","","103.028","0.009","90","","1447.9","0.7","298","2","298","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C18 H15 N -","- C18 H15 N -","- C72 H60 N4 -","4","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.1016","0.0515","","","0.1294","0.168","","","","","","1.034","","","","has coordinates","236407","2020-10-21","18:00:00",""
"1554001","13.8324","0.0009","9.3533","0.0006","10.2395","0.0004","90","","101.943","0.002","90","","1296.1","0.13","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C17 H12 O -","- C17 H12 O -","- C68 H48 O4 -","4","1","","Pati, Avik Kumar; Gharpure, Santosh J.; Mishra, Ashok K.","Contrasting Solid-State Fluorescence of Diynes with Small and Large Aryl Substituents: Crystal Packing Dependence and Stimuli-Responsive Fluorescence Switching.","The journal of physical chemistry. A","2015","119","42","10481","10493","10.1021/acs.jpca.5b08445","","","0.71073","MoKα","","0.0622","0.0376","","","0.1175","0.1454","","","","","","0.97","","","","has coordinates","236409","2020-10-21","18:00:00",""
"1554002","5.89","0.003","14.574","0.007","19.326","0.01","90","","93.463","0.008","90","","1655.9","1.4","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C16 H24 N5 O -","- C16 H24 N5 O -","- C64 H96 N20 O4 -","4","1","","Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.","Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.","The journal of physical chemistry. A","2015","119","43","10750","10760","10.1021/acs.jpca.5b09295","","","0.71073","MoKα","","0.1059","0.0494","","","0.1036","0.1265","","","","","","0.997","","","","has coordinates","236411","2020-10-21","18:00:00",""
"1554003","16.865","0.0004","13.1791","0.0002","19.9462","0.0005","90","","90.015","0.003","90","","4433.35","0.17","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C17 H25 F3 N5 O4 S -","- C17 H25 F3 N5 O4 S -","- C136 H200 F24 N40 O32 S8 -","8","2","","Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.","Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.","The journal of physical chemistry. A","2015","119","43","10750","10760","10.1021/acs.jpca.5b09295","","","0.7107","MoKα","","0.0675","0.0496","","","0.1296","0.1407","","","","","","1.039","","","","has coordinates","236412","2020-10-21","18:00:00",""
"1554004","8.054","0.003","5.95","0.002","17.507","0.006","90","","95.31","0.005","90","","835.4","0.5","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C16 H24 N5 O -","- C16 H24 N5 O -","- C32 H48 N10 O2 -","2","1","","Haller, Benjamin C.; Chambers, Dallas; Cheng, Ran; Chemistruck, Victoria; Hom, Timothy F.; Li, Zhengzheng; Nguyen, Jeffrey; Ichimura, Andrew; Brook, David J. R.","Oxidation of Electron Donor-Substituted Verdazyls: Building Blocks for Molecular Switches.","The journal of physical chemistry. A","2015","119","43","10750","10760","10.1021/acs.jpca.5b09295","","","0.71073","MoKα","","0.0713","0.0498","","","0.1212","0.1358","","","","","","1.046","","","","has coordinates","236414","2020-10-21","18:00:00",""