# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-19T05:57:33+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 C') AND volume = 117 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
"1508823","18.3993","0.0003","8.58214","0.00016","27.5862","0.0019","90","","106.182","0.008","90","","4183.4","0.3","123.1","","123.1","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C48 H53 N O7 Pt -","- C48 H53 N O7 Pt -","- C192 H212 N4 O28 Pt4 -","4","1","","Shigehiro, Tatsuya; Yagi, Shigeyuki; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki; Sakurai, Yoshiaki","Photo- and Electroluminescence from 2-(Dibenzo[b,d]furan-4-yl)pyridine-Based Heteroleptic Cyclometalated Platinum(II) Complexes: Excimer Formation Drastically Facilitated by an Aromatic Diketonate Ancillary Ligand","The Journal of Physical Chemistry C","2013","117","1","532","","10.1021/jp307853t","","","1.54187","CuKα","","","0.0249","","","","0.0527","","","","","","1.164","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508824","8.8407","0.0004","17.8439","0.0009","31.9076","0.0015","90","","92.0189","0.0015","90","","5030.4","0.4","296.1","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C28 H29 N O3 Pt -","- C28 H29 N O3 Pt -","- C224 H232 N8 O24 Pt8 -","8","2","","Shigehiro, Tatsuya; Yagi, Shigeyuki; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki; Sakurai, Yoshiaki","Photo- and Electroluminescence from 2-(Dibenzo[b,d]furan-4-yl)pyridine-Based Heteroleptic Cyclometalated Platinum(II) Complexes: Excimer Formation Drastically Facilitated by an Aromatic Diketonate Ancillary Ligand","The Journal of Physical Chemistry C","2013","117","1","532","","10.1021/jp307853t","","","0.71075","MoKα","","","0.0691","","","","0.0679","","","","","","1.069","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508919","10.4825","0.0003","12.3742","0.0004","16.3558","0.0005","83.7391","0.0018","86.7693","0.0018","68.5231","0.0016","1962.16","0.11","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C49 H37 N2 O5 -","- C49 H37 N2 O5 -","- C98 H74 N4 O10 -","2","1","","Cheriya, Rijo T.; Nagarajan, Kalaivanan; Hariharan, Mahesh","Single-Component Organic Light-Harvesting Red Luminescent Crystal","The Journal of Physical Chemistry C","2013","117","7","3240","","10.1021/jp309752x","","","1.54178","CuKα","","0.0661","0.0549","","","0.1506","0.1571","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508920","11.125","0.001","21.323","0.006","10.4804","0.0012","90","","107.093","0.011","90","","2376.3","0.8","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H24 N2 O4 -","- C28 H24 N2 O4 -","- C112 H96 N8 O16 -","4","1","","Wei, Ruirui; Song, Panshu; Tong, Aijun","Reversible Thermochromism of Aggregation-Induced Emission-Active Benzophenone Azine Based on Polymorph-Dependent Excited-State Intramolecular Proton Transfer Fluorescence","The Journal of Physical Chemistry C","2013","117","7","3467","","10.1021/jp311020w","","","0.71073","MoKα","","0.0916","0.0562","","","0.1198","0.1392","","","","","","1.024","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508921","19.228","0.004","12.902","0.0014","21.509","0.003","90","","118.55","0.02","90","","4687.1","1.6","295","2","295","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H24 N2 O4 -","- C28 H24 N2 O4 -","- C224 H192 N16 O32 -","8","1","","Wei, Ruirui; Song, Panshu; Tong, Aijun","Reversible Thermochromism of Aggregation-Induced Emission-Active Benzophenone Azine Based on Polymorph-Dependent Excited-State Intramolecular Proton Transfer Fluorescence","The Journal of Physical Chemistry C","2013","117","7","3467","","10.1021/jp311020w","","","0.71073","MoKα","","0.123","0.0678","","","0.102","0.1463","","","","","","1.417","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1511784","6.1948","0.0002","15.6492","0.0006","6.2164","0.0002","90","","113.897","0.0016","90","","550.98","0.03","110","","110","","","","","","","","","7","P 1 21/m 1","-P 2yb","11","","","","- C8 H8 B F2 Li N2 O4 -","- C8 H8 B F2 Li N2 O4 -","- C16 H16 B2 F4 Li2 N4 O8 -","2","0.5","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0548","0.0377","","","0.0956","0.1022","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511785","8.0325","0.0002","6.1722","0.0002","14.8786","0.0004","90","","90","","90","","737.65","0.04","110","","110","","","","","","","","","7","P n m a","-P 2ac 2n","62","","","","- C4 H3 B F2 Li N O4 -","- C4 H3 B F2 Li N O4 -","- C16 H12 B4 F8 Li4 N4 O16 -","4","0.5","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0401","0.0303","","","0.0796","0.0845","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511786","8.0286","0.0003","6.3995","0.0002","24.6301","0.0008","90","","90","","90","","1265.47","0.07","110","","110","","","","","","","","","7","P n m a","-P 2ac 2n","62","","","","- C8 H9 B F2 Li N3 O4 -","- C8 H9 B F2 Li N3 O4 -","- C32 H36 B4 F8 Li4 N12 O16 -","4","0.5","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0634","0.0406","","","0.1044","0.114","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511787","21.957","0.006","12.906","0.004","25.723","0.006","90","","122.419","0.01","90","","6153","3","110","","110","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C84 H144 B6 F12 Li6 N8 O48 -","- C84 H144 B6 F12 Li6 N8 O48 -","- C168 H288 B12 F24 Li12 N16 O96 -","2","0.5","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0811","0.0458","","","0.0939","0.1033","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511788","8.1606","0.0002","10.7284","0.0002","12.8309","0.0003","90","","94.6107","0.0012","90","","1119.71","0.04","110","","110","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C13 H18 B2 F4 Li2 O17 -","- C13 H18 B2 F4 Li2 O17 -","- C26 H36 B4 F8 Li4 O34 -","2","0.5","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0606","0.0409","","","0.094","0.1034","","","","","","1.01","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511789","8.554","0.004","8.841","0.003","12.929","0.005","93.573","0.01","108.72","0.009","114.576","0.014","820.1","0.6","110","","110","","","","","","","","","6","P 1","P 1","1","","","","- C22 H42 B2 F4 Li2 O14 -","- C22 H42 B2 F4 Li2 O14 -","- C22 H42 B2 F4 Li2 O14 -","1","1","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.1254","0.0595","","","0.1532","0.1813","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511790","25.731","0.008","8.467","0.003","16.921","0.004","90","","118.327","0.01","90","","3245","1.7","110","","110","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C10 H20 B F2 Li O8 -","- C10 H20 B F2 Li O8 -","- C80 H160 B8 F16 Li8 O64 -","8","1","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0712","0.0399","","","0.0905","0.1027","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511791","6.443","0.0008","6.2831","0.0007","12.1294","0.0016","90","","97.91","0.008","90","","486.35","0.1","110","","110","","","","","","","","","6","P 1 21/m 1","-P 2yb","11","","","","- C6 H6 B F2 Li O7 -","- C4.5 H6 B F2 Li O7 -","- C9 H12 B2 F4 Li2 O14 -","2","0.5","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.047","0.0378","","","0.1198","0.1273","","","","","","1.177","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511792","13.626","0.005","8.717","0.003","18.413","0.007","90","","130.986","0.009","90","","1650.9","1.1","110","","110","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C11 H23 B F2 Li N3 O4 -","- C11 H23 B F2 Li N3 O4 -","- C44 H92 B4 F8 Li4 N12 O16 -","4","1","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0778","0.0407","","","0.0905","0.1039","","","","","","1.043","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511793","8.58","0.003","7.781","0.002","13.926","0.005","90","","90","","90","","929.7","0.5","110","","110","","","","","","","","","7","P n m a","-P 2ac 2n","62","","","","- C6 H4 B F2 Li N2 O4 -","- C6 H4 B F2 Li N2 O4 -","- C24 H16 B4 F8 Li4 N8 O16 -","4","0.5","","Han, Sang-Don; Allen, Joshua L.; Jónsson, Erlendur; Johansson, Patrik; McOwen, Dennis W.; Boyle, Paul D.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of Lithium Difluoro(oxalato)borate (LiDFOB) Electrolytes","The Journal of Physical Chemistry C","2013","117","11","5521","","10.1021/jp309102c","","","0.71073","MoKα","","0.0455","0.0351","","","0.0945","0.1002","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511794","14.0557","0.0003","11.4779","0.0003","19.3737","0.0013","90","","98.905","0.007","90","","3087.9","0.2","200","2","200","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Adamantyl mesityl BODIPY","4,4-Difluoro-3,5-di-(adamantyl)-8-mesityl-4-bora-3a,4a-diaza-s-indacene","","- C38 H45 B F2 N2 -","- C38 H45 B F2 N2 -","- C152 H180 B4 F8 N8 -","4","1","","Vu, Thanh Truc; Dvorko, Marina; Schmidt, Elena Y.; Audibert, Jean-Frédéric; Retailleau, Pascal; Trofimov, Boris A.; Pansu, Robert B.; Clavier, Gilles; Méallet-Renault, Rachel","Understanding the Spectroscopic Properties and Aggregation Process of a New Emitting Boron Dipyrromethene (BODIPY)","The Journal of Physical Chemistry C","2013","117","10","5373","","10.1021/jp3097555","","","1.54187","CuKα","","0.0616","0.0491","","","0.1383","0.1488","","","","","","1.152","","","","has coordinates","177004","2020-10-21","18:00:00",""
"1511795","27.724","0.002","3.8968","0.0003","11.6473","0.0009","90","","90","","90","","1258.31","0.16","173","2","173","2","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C14 H8 O2 S3 -","- C14 H8 O2 S3 -","- C56 H32 O8 S12 -","4","1","","Zhou, Weidong; Hernández-Burgos, Kenneth; Burkhardt, Stephen E.; Qian, Hualei; Abru Héctor D.","Synthesis and Electrochemical and Computational Analysis of Two New Families of Thiophene-Carbonyl Molecules","The Journal of Physical Chemistry C","2013","117","12","6022","","10.1021/jp310555b","","","0.71073","MoKα","","0.0265","0.0244","","","0.0616","0.0629","","","","","","1.014","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511796","7.2737","0.0009","4.7577","0.0005","13.719","0.0017","90","","96.938","0.004","90","","471.28","0.1","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H6 O2 S2 -","- C10 H6 O2 S2 -","- C20 H12 O4 S4 -","2","0.5","","Zhou, Weidong; Hernández-Burgos, Kenneth; Burkhardt, Stephen E.; Qian, Hualei; Abru Héctor D.","Synthesis and Electrochemical and Computational Analysis of Two New Families of Thiophene-Carbonyl Molecules","The Journal of Physical Chemistry C","2013","117","12","6022","","10.1021/jp310555b","","","0.71073","MoKα","","0.037","0.0337","","","0.1021","0.1068","","","","","","1.045","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511797","17.4433","0.0008","7.3062","0.0003","11.3446","0.0005","90","","92.185","0.002","90","","1444.75","0.11","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H8 O4 S3 -","- C16 H8 O4 S3 -","- C64 H32 O16 S12 -","4","1","","Zhou, Weidong; Hernández-Burgos, Kenneth; Burkhardt, Stephen E.; Qian, Hualei; Abru Héctor D.","Synthesis and Electrochemical and Computational Analysis of Two New Families of Thiophene-Carbonyl Molecules","The Journal of Physical Chemistry C","2013","117","12","6022","","10.1021/jp310555b","","","0.71073","MoKα","","0.0499","0.0356","","","0.0972","0.107","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511798","39.3141","0.0014","15.2065","0.0005","10.3691","0.0003","90","","103.575","0.002","90","","6025.8","0.3","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C62 H72 N6 S8 Si -","- C62 H38 N6 S8 Si -","- C248 H152 N24 S32 Si4 -","4","0.5","","Zhugayevych, Andriy; Postupna, Olena; Bakus II, Ronald C.; Welch, Gregory C.; Bazan, Guillermo C.; Tretiak, Sergei","Ab Initio Study of a Molecular Crystal for Photovoltaics: Light Absorption, Exciton and Charge Carrier Transport","The Journal of Physical Chemistry C","2013","117","10","4920","","10.1021/jp310855p","","","0.71073","MoKα","","0.0973","0.0711","","","0.1716","0.1847","","","","","","1.325","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511799","11.8679","0.0002","11.8679","","11.8679","","90","","90","","90","","1671.56","0.03","","","","","","","","","","","","3","P m -3 n","-P 4n 2 3","223","CO-hydrate","","","- C3.665 D45.54 O30.33 -","- C3.664 D45.54 O30.332 -","- C7.328 D91.08 O60.664 -","2","0.0416667","","Falenty, A.; Salamatin, A. N.; Kuhs, W. F.","Kinetics of CO2-Hydrate Formation from Ice Powders: Data Summary and Modeling Extended to Low Temperatures","The Journal of Physical Chemistry C","2013","117","16","8443","","10.1021/jp310972b","","neutron","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511800","10.076","0.0004","8.291","0.0004","14.934","0.0004","90","","99.516","0.002","90","","1230.42","0.08","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H7 O P S3 -","- C12 H7 O P S3 -","- C48 H28 O4 P4 S12 -","4","1","","Ren, Yi; Biegger, Felix; Baumgartner, Thomas","Molecular Engineering of the Physical Properties of Highly Luminescent π-Conjugated Phospholes","The Journal of Physical Chemistry C","2013","117","9","4748","","10.1021/jp3115012","","","0.71073","MoKα","","0.0501","0.0419","","","0.129","0.1535","","","","","","1.292","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511801","3.8208","0.001","11.912","0.007","6.388","0.003","90","","91.11","0.03","90","","290.7","0.2","295","2","295","2","","","3300000","","","","","2","P 1 21/n 1","-P 2yn","14","propane","propane","","- C3 H8 -","- C3 H8 -","- C12 H32 -","4","1","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0526","0.0453","","","0.0829","0.0857","","","","","","1.188","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511802","3.8036","0.0005","11.858","0.008","6.3628","0.0008","90","","91.083","0.01","90","","286.9","0.2","295","2","295","2","","","3690000","","","","","2","P 1 21/n 1","-P 2yn","14","propane","propane","","- C3 H8 -","- C3 H8 -","- C12 H32 -","4","1","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0436","0.0388","","","0.0888","0.0904","","","","","","1.309","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511803","3.7895","0.0004","11.825","0.01","6.34","0.0007","90","","91.096","0.009","90","","284","0.2","295","2","295","2","","","3960000","","","","","2","P 1 21/n 1","-P 2yn","14","propane","propane","","- C3 H8 -","- C3 H8 -","- C12 H32 -","4","1","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0638","0.055","","","0.0862","0.0907","","","","","","1.305","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511804","3.7633","0.0012","11.778","0.004","6.305","0.008","90","","90.85","0.05","90","","279.4","0.4","295","2","295","2","","","4430000","","","","","2","P 1 21/n 1","-P 2yn","14","propane","propane","","- C3 H8 -","- C3 H8 -","- C12 H32 -","4","1","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0739","0.0651","","","0.1351","0.1398","","","","","","1.285","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511805","3.762","0.002","11.781","0.006","6.281","0.007","90","","90.84","0.06","90","","278.3","0.4","295","2","295","2","","","4490000","","","","","2","P 1 21/n 1","-P 2yn","14","propane","propane","","- C3 H8 -","- C3 H8 -","- C12 H32 -","4","1","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0802","0.072","","","0.1111","0.1142","","","","","","1.142","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511806","3.722","0.005","11.676","0.011","6.212","0.007","90","","90.86","0.09","90","","269.9","0.5","295","2","295","2","","","5350000","","","","","2","P 1 21/n 1","-P 2yn","14","propane","propane","","- C3 H8 -","- C3 H8 -","- C12 H32 -","4","1","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0722","0.056","","","0.0844","0.0898","","","","","","1.189","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511807","3.689","0.003","11.651","0.009","6.151","0.005","90","","90.48","0.07","90","","264.4","0.4","295","2","295","2","","","5930000","","","","","2","P 1 21/n 1","-P 2yn","14","propane","propane","","- C3 H8 -","- C3 H8 -","- C12 H32 -","4","1","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.092","0.0764","","","0.1072","0.1125","","","","","","1.392","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511808","5.416","0.005","4.893","0.004","7.294","0.007","90","","104.78","0.08","90","","186.9","0.3","295","2","295","2","","","2500000","","","","","2","P 1 21/c 1","-P 2ybc","14","butane","butane phase II","","- C4 H10 -","- C4 H10 -","- C8 H20 -","2","0.5","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.1059","0.0634","","","0.0954","0.1112","","","","","","1.259","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511809","5.408","0.003","4.887","0.003","7.275","0.01","90","","104.65","0.11","90","","186","0.3","295","2","295","2","","","2600000","","","","","2","P 1 21/c 1","-P 2ybc","14","butane","butane phase II","","- C4 H10 -","- C4 H10 -","- C8 H20 -","2","0.5","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0664","0.0571","","","0.0867","0.0905","","","","","","1.264","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511810","5.344","0.008","4.833","0.007","7.15","0.008","90","","104.63","0.12","90","","178.7","0.4","295","2","295","2","","","3440000","","","","","2","P 1 21/c 1","-P 2ybc","14","butane","butane phase II","","- C4 H10 -","- C4 H10 -","- C8 H20 -","2","0.5","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0661","0.049","","","0.0912","0.0998","","","","","","1.157","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511811","5.267","0.013","4.759","0.01","7.05","0.012","90","","103.85","0.18","90","","171.6","0.6","295","2","295","2","","","4660000","","","","","2","P 1 21/c 1","-P 2ybc","14","butane","butane phase II","","- C4 H10 -","- C4 H10 -","- C8 H20 -","2","0.5","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.0776","0.0652","","","0.1352","0.1414","","","","","","1.211","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511812","5.236","0.006","4.735","0.006","6.912","0.013","90","","104.11","0.13","90","","166.2","0.4","295","2","295","2","","","5790000","","","","","2","P 1 21/c 1","-P 2ybc","14","butane","butane phase II","","- C4 H10 -","- C4 H10 -","- C8 H20 -","2","0.5","","Podsiadło, Marcin; Olejniczak, Anna; Katrusiak, Andrzej","Why Propane?","The Journal of Physical Chemistry C","2013","117","9","4759","","10.1021/jp311747m","","","0.71073","MoKα","","0.092","0.0677","","","0.1012","0.113","","","","","","1.348","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511813","12.28","0.0006","15.6586","0.0006","23.5675","0.0014","76.397","0.004","78.217","0.005","74.138","0.004","4189.2","0.4","120","1","120","1","","","","","","","see text","3","P -1","-P 1","2","","","","- C52 H50 O2 -","- C52 H49 O2 -","- C208 H196 O8 -","4","2","","Kumar, Shiv; Venkatramaiah, N.; Patil, Satish","Fluoranthene Based Derivatives for Detection of Trace Explosive Nitroaromatics","The Journal of Physical Chemistry C","2013","117","14","7236","","10.1021/jp3121148","","x-ray","0.71073","MoKα","","0.1906","0.1482","","","0.3851","0.4029","","","","","","2.166","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511814","12.4695","0.0004","25.1015","0.0005","16.1011","0.0005","90","","107.8","0.003","90","","4798.4","0.2","120","1","120","1","","","","","","","see text","3","P 1 21/c 1","-P 2ybc","14","","","","- C60 H64 O2 -","- C60 H64 O2 -","- C240 H256 O8 -","4","1","","Kumar, Shiv; Venkatramaiah, N.; Patil, Satish","Fluoranthene Based Derivatives for Detection of Trace Explosive Nitroaromatics","The Journal of Physical Chemistry C","2013","117","14","7236","","10.1021/jp3121148","","x-ray","0.71073","MoKα","","0.0913","0.0664","","","0.1878","0.2079","","","","","","1.268","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511815","4.3315","0.0002","14.4396","0.0005","9.5617","0.0004","90","","90.8638","0.0007","90","","597.97","0.04","90","1","90","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H6 N2 O S -","- C5 H6 N2 O S -","- C20 H24 N8 O4 S4 -","4","1","","Jarzembska, Katarzyna N.; Kamiński, Radosław; Wenger, Emmanuel; Lecomte, Claude; Dominiak, Paulina M.","Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil","The Journal of Physical Chemistry C","2013","117","15","7764","","10.1021/jp312158m","","","0.71073","MoKα","","0.0128","0.0128","","","0.0171","0.0171","","","","","","0.88","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511816","4.3135","0.0007","14.432","0.003","9.5548","0.0018","90","","91.17","0.006","90","","594.69","0.19","10","1","10","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H6 N2 O S -","- C5 H6 N2 O S -","- C20 H24 N8 O4 S4 -","4","1","","Jarzembska, Katarzyna N.; Kamiński, Radosław; Wenger, Emmanuel; Lecomte, Claude; Dominiak, Paulina M.","Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil","The Journal of Physical Chemistry C","2013","117","15","7764","","10.1021/jp312158m","","","0.71073","MoKα","","0.0217","0.0217","","","0.0223","0.0223","","","","","","0.88","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511817","6.663","0.005","6.883","0.005","12.477","0.009","94.702","0.01","94.348","0.014","103.397","0.011","552.1","0.7","120","2","120","2","","","","","","","","2","P -1","-P 1","2","","Exalite 351","","- C28 H34 -","- C28 H34 -","- C28 H34 -","1","0.5","","Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.","Systematic Molecular Design ofp-Phenylene Lasing Properties","The Journal of Physical Chemistry C","2013","117","16","8429","","10.1021/jp401004m","","","0.71073","MoKα","","0.054","0.0512","","","","0.1475","","","","","","1.068","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511818","8.7787","0.0017","15.673","0.003","10.689","0.002","90","","102.668","0.003","90","","1434.9","0.5","120","2","120","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","Exalite 384","","- C38 H42 -","- C38 H42 -","- C76 H84 -","2","0.5","","Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.","Systematic Molecular Design ofp-Phenylene Lasing Properties","The Journal of Physical Chemistry C","2013","117","16","8429","","10.1021/jp401004m","","","0.71073","MoKα","","0.051","0.0477","","","","0.1311","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511819","9.862","0.003","49.707","0.015","10.319","0.003","90","","93.959","0.005","90","","5046","3","120","2","120","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Exalite 389","","- C33 H34 O2 -","- C33 H34 O2 -","- C264 H272 O16 -","8","2","","Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.","Systematic Molecular Design ofp-Phenylene Lasing Properties","The Journal of Physical Chemistry C","2013","117","16","8429","","10.1021/jp401004m","","","0.71073","MoKα","","0.0846","0.06","","","","0.174","","","","","","1.048","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511820","12.824","0.004","16.877","0.005","25.494","0.007","103.863","0.004","91.782","0.003","108.619","0.003","5042","3","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","Exalite 400E","","- C50 H70 Na2 O14 S2 -","- C50 H70 Na2 O14 S2 -","- C200 H280 Na8 O56 S8 -","4","2","","Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.","Systematic Molecular Design ofp-Phenylene Lasing Properties","The Journal of Physical Chemistry C","2013","117","16","8429","","10.1021/jp401004m","","","0.71073","MoKα","","0.1066","0.0914","","","","0.2559","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511821","7.617","0.002","10.296","0.003","13.249","0.004","72.923","0.012","75.218","0.013","76.43","0.014","945.9","0.5","120","2","120","2","","","","","","","","2","P -1","-P 1","2","","Exalite 404","","- C50 H58 -","- C50 H58 -","- C50 H58 -","1","0.5","","Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.","Systematic Molecular Design ofp-Phenylene Lasing Properties","The Journal of Physical Chemistry C","2013","117","16","8429","","10.1021/jp401004m","","","0.71073","MoKα","","0.0512","0.0483","","","","0.1307","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511822","15.938","0.003","11.092","0.002","23.495","0.005","90","0.005","104.583","0.003","90","0.003","4019.7","1.4","120","2","120","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Exalite 416","","- C52 H54 O2 -","- C52 H54 O2 -","- C208 H216 O8 -","4","1","","Merz, Tyler A.; Waddell, Paul G.; Cole, Jacqueline M.","Systematic Molecular Design ofp-Phenylene Lasing Properties","The Journal of Physical Chemistry C","2013","117","16","8429","","10.1021/jp401004m","","","0.71073","MoKα","","0.0694","0.0602","","","","0.1434","","","","","","1.128","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511830","9.676","0.002","16.2","0.007","9.8866","0.0019","90","","90","","90","","1549.7","0.8","296","2","296","2","50000","","","","","","","3","P b c a","-P 2ac 2ab","61","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","1","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.2142","0.1421","","","0.329","0.3704","","","","","","1.297","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511831","9.66","0.004","16.126","0.006","9.753","0.004","90","","90","","90","","1519.3","1.1","296","2","296","2","190000","","","","","","","3","P b c a","-P 2ac 2ab","61","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","1","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.1749","0.1226","","","0.278","0.3054","","","","","","1.38","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511832","9.676","0.002","16.179","0.011","9.627","0.003","90","","90","","90","","1507.1","1.2","296","2","296","2","330000","","","","","","","3","P b c a","-P 2ac 2ab","61","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","1","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.2108","0.2046","","","0.3718","0.3743","","","","","","1.398","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511833","9.634","0.005","16.132","0.007","9.466","0.004","90","","90","","90","","1471.2","1.2","296","2","296","2","480000","","","","","","","3","P b c a","-P 2ac 2ab","61","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","1","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.263","0.2416","","","0.3427","0.3543","","","","","","1.39","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511834","9.637","0.002","16.135","0.008","9.365","0.002","90","","90","","90","","1456.2","0.8","296","2","296","2","650000","","","","","","","3","P b c a","-P 2ac 2ab","61","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","1","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.2116","0.1374","","","0.2624","0.2908","","","","","","1.403","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511835","5.825","0.002","28.908","0.011","8.224","0.006","90","","93.03","0.04","90","","1382.9","1.2","296","2","296","2","760000","","","","","","","3","P 1 21/c 1","-P 2ybc","14","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","2","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.2242","0.2052","","","0.4101","0.4214","","","","","","1.335","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511836","5.8185","0.001","28.941","0.015","8.173","0.0019","90","","93.01","0.017","90","","1374.4","0.8","296","2","296","2","860000","","","","","","","3","P 1 21/c 1","-P 2ybc","14","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","2","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.2431","0.2278","","","0.4361","0.4474","","","","","","1.307","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511837","5.806","0.003","28.807","0.019","8.05","0.009","90","","93.12","0.07","90","","1344.4","1.9","296","2","296","2","1090000","","","","","","","3","P 1 21/c 1","-P 2ybc","14","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","2","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.2992","0.2766","","","0.5369","0.5544","","","","","","1.31","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511838","5.786","0.003","28.65","0.02","7.924","0.004","90","","93.44","0.04","90","","1311.2","1.3","296","2","296","2","1360000","","","","","","","3","P 1 21/c 1","-P 2ybc","14","mandelic_acid","","","- C8 H8 O3 -","- C8 H8 O3 -","- C64 H64 O24 -","8","2","","Cai, Weizhao; Marciniak, Jędrzej; Andrzejewski, Michał; Katrusiak, Andrzej","Pressure Effect ond,l-Mandelic Acid Racemate Crystallization","The Journal of Physical Chemistry C","2013","117","14","7279","","10.1021/jp401626a","","","0.71073","MoKα","","0.2938","0.2666","","","0.5224","0.5412","","","","","","1.266","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1511979","15.399","0.005","10.82","0.004","9.613","0.003","90","","90","","90","","1601.7","0.9","120","2","120","2","","","","","","","","4","P n a 21","P 2c -2n","33","OH1","2-(3-(2-(4-Hydroxyphenyl)vinyl)-5,5-dimethylcyclohex-2-en-1-ylidene)-malononit rile","","- C19 H18 N2 O -","- C19 H18 N2 O -","- C76 H72 N8 O4 -","4","1","","Lin, Tze-Chia; Cole, Jacqueline M.; Higginbotham, Andrew P.; Edwards, Alison J.; Piltz, Ross O.; Pérez-Moreno, Javier; Seo, Ji-Youn; Lee, Seung-Chul; Clays, Koen; Kwon, O-Pil","Molecular Origins of the High-Performance Nonlinear Optical Susceptibility in a Phenolic Polyene Chromophore: Electron Density Distributions, Hydrogen Bonding, and ab Initio Calculations","The Journal of Physical Chemistry C","2013","117","18","9416","","10.1021/jp400648q","","","0.71075","MoKα","","0.0447","0.0443","","","0.1278","0.1283","","","","","","1.146","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511980","15.393","0.003","10.798","0.002","9.5855","0.0019","90","","90","","90","","1593.2","0.5","120","2","120","2","","","","","","","","4","P n a 21","P 2c -2n","33","OH1","2-(3-(2-(4-Hydroxyphenyl)vinyl)-5,5-dimethylcyclohex-2-en-1-ylidene)-malononit rile","","- C19 H18 N2 O -","- C19 H18 N2 O -","- C76 H72 N8 O4 -","4","1","","Lin, Tze-Chia; Cole, Jacqueline M.; Higginbotham, Andrew P.; Edwards, Alison J.; Piltz, Ross O.; Pérez-Moreno, Javier; Seo, Ji-Youn; Lee, Seung-Chul; Clays, Koen; Kwon, O-Pil","Molecular Origins of the High-Performance Nonlinear Optical Susceptibility in a Phenolic Polyene Chromophore: Electron Density Distributions, Hydrogen Bonding, and ab Initio Calculations","The Journal of Physical Chemistry C","2013","117","18","9416","","10.1021/jp400648q","","neutron","","neutron","","0.0511","0.0309","","","0.0433","0.0464","","","","","","1.013","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511981","15.3711","0.0001","10.7478","0.0001","9.5826","0.0001","90","","90","","90","","1583.1","0.02","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","OH1","2-(3-(2-(4-Hydroxyphenyl)vinyl)-5,5-dimethylcyclohex-2-en-1-ylidene)-malononit rile","","- C19 H18 N2 O -","- C19 H18 N2 O -","- C76 H72 N8 O4 -","4","1","","Lin, Tze-Chia; Cole, Jacqueline M.; Higginbotham, Andrew P.; Edwards, Alison J.; Piltz, Ross O.; Pérez-Moreno, Javier; Seo, Ji-Youn; Lee, Seung-Chul; Clays, Koen; Kwon, O-Pil","Molecular Origins of the High-Performance Nonlinear Optical Susceptibility in a Phenolic Polyene Chromophore: Electron Density Distributions, Hydrogen Bonding, and ab Initio Calculations","The Journal of Physical Chemistry C","2013","117","18","9416","","10.1021/jp400648q","","","1.54178","CuKα","","0.0289","0.0288","","","0.0814","0.0814","","","","","","1.006","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511983","7.054","0.004","12.84","0.006","8.232","0.004","90","","90","","90","","745.6","0.7","296","2","296","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0452","0.0332","","","0.0689","0.0719","","","","","","0.892","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511984","6.971","0.002","12.783","0.005","8.247","0.006","90","","90","","90","","734.9","0.6","296","2","296","2","","","100000","","","","","3","P n a 21","P 2c -2n","33","pyrazole","","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.1583","0.0949","","","0.2124","0.24","","","","","","1.229","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511985","6.8805","0.0008","12.6682","0.0017","8.209","0.003","90","","90","","90","","715.5","0.3","296","2","296","2","","","250000","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0594","0.0388","","","0.102","0.1168","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511986","6.749","0.003","12.599","0.006","8.191","0.004","90","","90","","90","","696.5","0.6","296","2","296","2","","","480000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0654","0.058","","","0.1347","0.1384","","","","","","1.248","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511987","6.6851","0.001","12.492","0.002","8.146","0.003","90","","90","","90","","680.3","0.3","296","2","296","2","","","550000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0721","0.0624","","","0.1407","0.1452","","","","","","1.226","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511988","6.612","0.003","12.385","0.009","8.099","0.007","90","","90","","90","","663.2","0.8","296","2","296","2","","","900000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0677","0.0608","","","0.0911","0.0933","","","","","","1.325","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511989","6.45","0.002","12.224","0.002","8.0651","0.0011","90","","90","","90","","635.9","0.2","296","2","296","2","","","1700000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0663","0.0604","","","0.1358","0.1381","","","","","","1.35","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511990","6.392","0.005","12.04","0.01","8.052","0.007","90","","90","","90","","619.7","0.9","296","2","296","2","","","2250000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0617","0.0552","","","0.0863","0.0887","","","","","","1.438","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511991","6.3573","0.0017","12.03","0.003","7.984","0.003","90","","90","","90","","610.6","0.3","296","2","296","2","","","2600000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0637","0.0518","","","0.0978","0.1024","","","","","","1.278","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511992","6.147","0.003","11.648","0.011","7.876","0.007","90","","90","","90","","563.9","0.8","296","2","296","2","","","4400000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0743","0.0578","","","0.1712","0.1797","","","","","","1.424","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511993","6.0669","0.0017","11.554","0.009","7.814","0.006","90","","90","","90","","547.7","0.6","296","2","296","2","","","5500000","","","","","3","P n a b","-P 2bc 2n","60","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","1","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0435","0.0306","","","0.067","0.0745","","","","","","1.205","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511994","6.8012","0.0003","12.5689","0.0005","8.2278","0.0004","90","","90","","90","","703.34","0.05","100","2","100","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0349","0.0305","","","0.0764","0.0778","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511995","6.8045","0.0003","12.5768","0.0006","8.2278","0.0004","90","","90","","90","","704.13","0.06","110","2","110","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0353","0.0301","","","0.073","0.0744","","","","","","0.988","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511996","6.8163","0.0003","12.5868","0.0005","8.2275","0.0003","90","","90","","90","","705.88","0.05","120","2","120","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0361","0.0304","","","0.0745","0.0762","","","","","","1.003","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511997","6.8245","0.0003","12.5972","0.0005","8.2273","0.0004","90","","90","","90","","707.3","0.05","130","2","130","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0367","0.031","","","0.0769","0.0784","","","","","","1.001","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511998","6.8306","0.0004","12.6103","0.0006","8.2284","0.0004","90","","90","","90","","708.76","0.06","140","2","140","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0362","0.0305","","","0.0706","0.072","","","","","","0.976","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511999","6.8442","0.0003","12.6228","0.0005","8.2283","0.0004","90","","90","","90","","710.87","0.05","150","2","100","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0376","0.0311","","","0.073","0.0746","","","","","","0.983","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512000","6.8508","0.0004","12.6373","0.0006","8.2299","0.0004","90","","90","","90","","712.51","0.06","160","2","160","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0375","0.0312","","","0.0725","0.0741","","","","","","0.976","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512001","6.8614","0.0004","12.65","0.0006","8.2274","0.0005","90","","90","","90","","714.11","0.07","170","2","170","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0386","0.0317","","","0.072","0.0736","","","","","","0.958","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512002","6.8794","0.0004","12.6652","0.0006","8.2302","0.0004","90","","90","","90","","717.09","0.06","180","2","180","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0388","0.0315","","","0.0706","0.0723","","","","","","0.935","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512003","6.8902","0.0004","12.6822","0.0006","8.2327","0.0004","90","","90","","90","","719.4","0.06","190","2","190","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0386","0.0308","","","0.0691","0.0709","","","","","","0.907","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512004","6.903","0.0004","12.6968","0.0006","8.2321","0.0004","90","","90","","90","","721.51","0.06","200","2","200","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0419","0.0331","","","0.0717","0.0737","","","","","","0.939","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512005","6.9155","0.0004","12.7076","0.0006","8.2322","0.0004","90","","90","","90","","723.44","0.06","210","2","210","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0436","0.0339","","","0.0744","0.0768","","","","","","0.918","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512006","6.9234","0.0004","12.7234","0.0006","8.2337","0.0004","90","","90","","90","","725.3","0.06","220","2","220","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0458","0.0353","","","0.0792","0.0815","","","","","","0.951","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512007","6.9397","0.0004","12.7371","0.0006","8.2303","0.0004","90","","90","","90","","727.49","0.06","230","2","230","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0463","0.0348","","","0.0873","0.0897","","","","","","1.005","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512008","6.9533","0.0005","12.7634","0.0009","8.2281","0.0006","90","","90","","90","","730.23","0.09","240","2","240","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0491","0.0348","","","0.0927","0.096","","","","","","1.016","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512009","6.9692","0.0007","12.7818","0.0011","8.2245","0.0007","90","","90","","90","","732.63","0.12","250","2","250","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0508","0.0372","","","0.0981","0.1012","","","","","","1.002","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512010","6.9782","0.0007","12.798","0.001","8.2237","0.0007","90","","90","","90","","734.43","0.11","260","2","260","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0531","0.0365","","","0.0947","0.0987","","","","","","1.006","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512011","6.9934","0.0006","12.8124","0.0009","8.2255","0.0006","90","","90","","90","","737.02","0.1","270","2","270","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0523","0.0355","","","0.0913","0.095","","","","","","0.98","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512012","7.01","0.0006","12.831","0.0009","8.2285","0.0006","90","","90","","90","","740.11","0.1","280","2","280","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.055","0.0351","","","0.0805","0.0847","","","","","","0.916","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512013","7.0252","0.0006","12.8396","0.0009","8.2185","0.0006","90","","90","","90","","741.31","0.1","290","2","290","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0571","0.0359","","","0.0797","0.0842","","","","","","0.887","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512014","7.0396","0.001","12.8637","0.0016","8.22","0.001","90","","90","","90","","744.36","0.17","300","2","300","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0624","0.0364","","","0.0694","0.0748","","","","","","0.853","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512015","7.0814","0.0011","12.8818","0.0018","8.2503","0.0008","90","","90","","90","","752.6","0.17","310","2","310","2","","","","","","","","3","P n a 21","P 2c -2n","33","pyrazole","pyrazole","","- C3 H4 N2 -","- C3 H4 N2 -","- C24 H32 N16 -","8","2","","Sikora, Magdalena; Katrusiak, Andrzej","Pressure-Controlled Neutral‒Ionic Transition and Disordering of NH···N Hydrogen Bonds in Pyrazole","The Journal of Physical Chemistry C","2013","117","20","10661","","10.1021/jp401389v","","","0.71073","MoKα","","0.0842","0.037","","","0.0663","0.0741","","","","","","0.796","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512130","7.707","0.003","13.875","0.005","23.418","0.008","90","","90","","90","","2504.2","1.6","120","2","120","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Coumarin 343","11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylic acid","","- C16 H15 N O4 -","- C16 H15 N O4 -","- C128 H120 N8 O32 -","8","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott","Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B","The Journal of Physical Chemistry C","2013","117","27","14130","","10.1021/jp400614e","","","0.71073","MoKα","","0.0826","0.0694","","","0.172","0.1873","","","","","","1.073","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512131","25.115","0.008","11.99","0.003","15.721","0.005","90","","126.342","0.004","90","","3813","2","120","2","120","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Coumarin 314T, Coumarin 504T","ethyl 1,1,7,7-tetramethyl-11-oxo-2,3,5,6,7,11-hexahydro-1H-pyrano[2,3-f]pyrido[3,2,1-ij]quinoline-10-carboxylate","","- C22 H27 N O4 -","- C22 H27 N O4 -","- C176 H216 N8 O32 -","8","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott","Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B","The Journal of Physical Chemistry C","2013","117","27","14130","","10.1021/jp400614e","","","0.71073","MoKα","","0.0557","0.0517","","","0.13","0.1333","","","","","","1.102","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512132","13.786","0.006","5.596","0.002","15.675","0.005","90","","122.93","0.03","90","","1015","0.7","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Coumarin 445","7-(ethylamino)-4-methyl-2H-chromen-2-one","","- C12 H13 N O2 -","- C12 H13 N O2 -","- C48 H52 N4 O8 -","4","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott","Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B","The Journal of Physical Chemistry C","2013","117","27","14130","","10.1021/jp400614e","","","0.71073","MoKα","","0.0646","0.0571","","","0.1636","0.1722","","","","","","1.082","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512133","12.365","0.006","7.358","0.003","16.939","0.008","90","","95.378","0.006","90","","1534.4","1.2","120","2","120","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","Coumarin 522B","6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one","","- C17 H18 F3 N O2 -","- C17 H18 F3 N O2 -","- C68 H72 F12 N4 O8 -","4","1","","Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott","Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B","The Journal of Physical Chemistry C","2013","117","27","14130","","10.1021/jp400614e","","","0.71073","MoKα","","0.0558","0.054","","","0.1513","0.1535","","","","","","1.075","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512134","11.9619","0.0004","11.9619","0.0004","11.9619","0.0004","90","","90","","90","","1711.59","0.1","100.01","0.01","100.01","0.01","","","","","","","","4","P m -3 n","-P 4n 2 3","223","chlorine bromine hydrate","","","- Br6.06 Cl8.31 H92 O46 -","- Br6.0576 Cl8.3136 H92 O46.0124 -","- Br6.0576 Cl8.3136 H92 O46.0124 -","1","0.0208333","","Udachin, Konstantin A.; Alavi, Saman; Ripmeester, John A.","Water‒Halogen Interactions in Chlorine and Bromine Clathrate Hydrates: An Example of Multidirectional Halogen Bonding","The Journal of Physical Chemistry C","2013","117","27","14176","","10.1021/jp402399r","","","0.7107","MoKα","","0.0418","0.0256","","","0.0684","0.0808","","","","","","1.127","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1512135","3.8226","0.001","8.471","0.002","31.554","0.008","90","","90","","90","","1021.8","0.4","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Cisdithiophenecyclopentadinitrile","7-dicyanomethylene-7H-cyclopenta-[1,2-b:4,3-b']dithiophene","","- C12 H4 N2 S2 -","- C12 H4 N2 S2 -","- C48 H16 N8 S8 -","4","1","","Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran","Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes","The Journal of Physical Chemistry C","2013","117","33","16759","","10.1021/jp4033029","","","0.71073","MoKα","","0.0368","0.0354","","","0.0896","0.0905","","","","","","0.922","","","","has coordinates","264555","2021-04-26","21:21:43",""
"1512136","3.8268","0.0003","14.7465","0.0012","17.3489","0.0014","90","","90","","90","","979.03","0.14","100","2","100","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","Transdithiophenecyclopentadinitrile","4-dicyanomethylene-4H-cyclopenta[2,1-b:3,4-b']dithiophene","","- C12 H4 N2 S2 -","- C12 H4 N2 S2 -","- C48 H16 N8 S8 -","4","1","","Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran","Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes","The Journal of Physical Chemistry C","2013","117","33","16759","","10.1021/jp4033029","","","0.71073","MoKα","","0.0232","0.022","","","0.0584","0.0593","","","","","","1.034","","","","has coordinates","264555","2021-04-26","21:21:44",""
"1512137","6.9752","0.0012","21.458","0.003","24.8","0.004","90","","90","","90","","3711.9","1","294","2","294","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","4,10-bis(trimethylsilyl)-5,9-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-on","","- C15 H20 O S2 Si2 -","- C15 H20 O S2 Si2 -","- C120 H160 O8 S16 Si16 -","8","1","","Wang, Zhihua; Putta, Anjaneyulu; Mottishaw, Jeffery D.; Wei, Qiang; Wang, Hua; Sun, Haoran","Molecular Origin of Isomerization Effects on Solid State Structures and Optoelectronic Properties: A Comparative Case Study of Isomerically Pure Dicyanomethylene Substituted Fused Dithiophenes","The Journal of Physical Chemistry C","2013","117","33","16759","","10.1021/jp4033029","","","0.71073","MoKα","","0.1201","0.0551","","","0.0955","0.1175","","","","","","1.029","","","","has coordinates","264558","2021-04-26","21:52:53",""
"1512140","5.6982","0.0004","13.6181","0.0016","14.318","0.0013","79.003","0.009","88.852","0.007","84.498","0.008","1085.63","0.18","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C40 H34 Cl4 N8 O10 -","- C40 H34 Cl4 N8 O10 -","- C40 H34 Cl4 N8 O10 -","1","0.5","","Wang, Liang; Chen, Yanli; Bian, Yongzhong; Jiang, Jianzhuang","Porphyrin Nanocrystal Synthesized via Chemical Reaction Route: pH-Sensitive Reversible Transformation between Nanocrystals and Bulk Single Crystal","The Journal of Physical Chemistry C","2013","117","33","17352","","10.1021/jp4056544","","","1.54184","CuKα","","0.1118","0.0887","","","0.2626","0.288","","","","","","1.094","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512147","23.0436","0.0009","23.0436","0.0009","12.0745","0.0007","90","","90","","90","","6411.7","0.5","173","0.1","173","0.1","","","","","","","","3","P 42/m n m","-P 4n 2n","136","Bromine hydrate","","","- Br38.27 H344 O172 -","- Br38.2808 H344 O172 -","- Br38.2808 H344 O172 -","1","0.0625","","Udachin, Konstantin A.; Alavi, Saman; Ripmeester, John A.","Water‒Halogen Interactions in Chlorine and Bromine Clathrate Hydrates: An Example of Multidirectional Halogen Bonding","The Journal of Physical Chemistry C","2013","117","27","14176","","10.1021/jp402399r","","","0.71073","MoKα","","0.0631","0.0384","","","0.074","0.0831","","","","","","1.167","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1512149","11.971","0.0001","11.971","0.0001","11.971","0.0001","90","","90","","90","","1715.5","0.02","173","2","173","2","","","","","","","","3","P m -3 n","-P 4n 2 3","223","chlorine hydrate","","","- Cl13.3 H92 O46 -","- Cl12.48 H92 O46 -","- Cl12.48 H92 O46 -","1","0.0208333","","Udachin, Konstantin A.; Alavi, Saman; Ripmeester, John A.","Water‒Halogen Interactions in Chlorine and Bromine Clathrate Hydrates: An Example of Multidirectional Halogen Bonding","The Journal of Physical Chemistry C","2013","117","27","14176","","10.1021/jp402399r","","","0.71073","MoKα","","0.0209","0.0152","","","0.0342","0.0366","","","","","","1.016","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1512251","29.36","0.003","3.8228","0.0003","24.968","0.002","90","","93.109","0.01","90","","2798.2","0.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","3-[(4-nitrophenyl)imino]-1H,3H-benzo[de]isochromen-1-one","3-[(4-nitrophenyl)imino]-1H,3H-benzo[de]isochromen-1-one","","- C18 H10 N2 O4 -","- C18 H10 N2 O4 -","- C144 H80 N16 O32 -","8","1","","Ganin, Eduard V.; Masunov, Artëm E.; Siminel, Anatolii V.; Fonari, Marina S.","Preparation, Characterization, and Electronic Structure of Asymmetric Isonaphthalimide: Mechanism of Dual Fluorescence in Solid State","The Journal of Physical Chemistry C","2013","117","35","18154","","10.1021/jp402016j","","","0.71073","MoKα","","0.0778","0.0486","","","0.1071","0.1266","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512252","6.2978","0.0002","11.6066","0.0003","9.6537","0.0003","90","","95.748","0.001","90","","702.1","0.04","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H12 Al Li -","- C4 H12 Al Li -","- C16 H48 Al4 Li4 -","4","1","","Pourpoint, Frédérique; Morin, Yohann; Gauvin, Régis M.; Trébosc, Julien; Capet, Frédéric; Lafon, Olivier; Amoureux, Jean-Paul","Advances in Structural Studies on Alkylaluminum Species in the Solid State via Challenging27Al‒13C NMR Spectroscopy and X-ray Diffraction","The Journal of Physical Chemistry C","2013","117","35","18091","","10.1021/jp4055044","","","0.71073","MoKα","","0.0436","0.0363","","","0.1089","0.1159","","","","","","1.124","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512558","9.83355","0.00036","9.07414","0.00034","5.34456","0.00019","90","","107.021","0.002","90","","456.01","0.03","300","","300","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Eu0.08 Na3.92 O24 Sc4 Si8 -","- Eu0.0804 Na3.9196 O24 Sc4 Si8 -","- Eu0.0804 Na3.9196 O24 Sc4 Si8 -","1","0.125","","Xia, Zhiguo; Zhang, Yuanyuan; Molokeev, Maxim S.; Atuchin, Victor V.","Structural and Luminescence Properties of Yellow-Emitting NaScSi2O6:Eu2+Phosphors: Eu2+Site Preference Analysis and Generation of Red Emission by Codoping Mn2+for White-Light-Emitting Diode Applications","The Journal of Physical Chemistry C","2013","117","40","20847","","10.1021/jp4062225","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.922","","","","2.2","","","","has coordinates","205493","2020-10-21","18:00:00",""
"1513083","8.7188","0.0014","11.3511","0.0015","14.6792","0.0018","78.45","0.011","74.701","0.011","89.477","0.012","1371.4","0.3","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H18 F6 S8 -","- C23 H18 F6 S8 -","- C46 H36 F12 S16 -","2","1","","Castellanos, Sonia; Grubert, Lutz; Stößer, Reinhard; Hecht, Stefan","Diarylethene Photoswitches Featuring Tetrathiafulvalene-Containing Aryl Units","The Journal of Physical Chemistry C","2013","117","45","23529","","10.1021/jp407858s","","","0.71073","MoKα","","0.09","0.0694","","","0.1864","0.1922","","","","","","1.149","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513084","12.4181","0.0003","10.4442","0.0004","19.0213","0.0005","90","","90.457","0.002","90","","2466.93","0.13","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H17 F6 N S5 -","- C24 H17 F6 N S5 -","- C96 H68 F24 N4 S20 -","4","1","","Castellanos, Sonia; Grubert, Lutz; Stößer, Reinhard; Hecht, Stefan","Diarylethene Photoswitches Featuring Tetrathiafulvalene-Containing Aryl Units","The Journal of Physical Chemistry C","2013","117","45","23529","","10.1021/jp407858s","","","0.71073","MoKα","","0.0463","0.0296","","","0.0664","0.0688","","","","","","0.825","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513085","21.767","0.014","5.973","0.003","23.372","0.015","90","","96.26","0.03","90","","3021","3","291","2","291","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C34 H40 N4 -","- C34 H40 N4 -","- C136 H160 N16 -","4","0.5","","Qi, Qingkai; Zhang, Jibo; Xu, Bin; Li, Bao; Zhang, Sean Xiao-An; Tian, Wenjing","Mechanochromism and Polymorphism-Dependent Emission of Tetrakis(4-(dimethylamino)phenyl)ethylene","The Journal of Physical Chemistry C","2013","117","47","24997","","10.1021/jp407965a","","","0.71073","MoKα","","0.092","0.0528","","","0.1465","0.1692","","","","","","0.986","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513086","11.81","0.002","11.257","0.002","23.291","0.007","90","","108.84","0.03","90","","2930.5","1.3","291","2","291","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C34 H40 N4 -","- C34 H40 N4 -","- C136 H160 N16 -","4","1","","Qi, Qingkai; Zhang, Jibo; Xu, Bin; Li, Bao; Zhang, Sean Xiao-An; Tian, Wenjing","Mechanochromism and Polymorphism-Dependent Emission of Tetrakis(4-(dimethylamino)phenyl)ethylene","The Journal of Physical Chemistry C","2013","117","47","24997","","10.1021/jp407965a","","","0.71073","MoKα","","0.1853","0.086","","","0.2075","0.2553","","","","","","1.026","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513087","8.4313","0.0005","8.4313","0.0005","8.4313","0.0005","90","","90","","90","","599.35","0.06","","","","","","","","","","","","3","F d -3 m :1","F 4d 2 3 -1d","227","","Zinc Diiron(III) Tetraoxide","","- Fe2 O4 Zn -","- Fe2 O4 Zn -","- Fe16 O32 Zn8 -","8","0.0416667","","Teh, Pei Fen; Pramana, Stevin S.; Kim, Chunjoong; Chen, Chieh-Ming; Chuang, Cheng-Hao; Sharma, Yogesh; Cabana, Jordi; Madhavi, Srinivasan","Electrochemical Reactivity with Lithium of Spinel-type ZnFe2‒yCryO4(0 ≤y≤ 2)","The Journal of Physical Chemistry C","2013","117","46","24213","","10.1021/jp408762v","","","","","","0.061","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1513088","5.8139","0.0014","5.8101","0.0014","17.366","0.004","90","","101.604","0.002","90","","574.6","0.2","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H4 N4 S4 -","- C10 H4 N4 S4 -","- C20 H8 N8 S8 -","2","0.5","","Tao, Tao; Geng, Jiao; Hong, Liu; Huang, Wei; Tanaka, Hirofumi; Tanaka, Daisuke; Ogawa, Takuji","Temperature-Dependent Current‒Voltage and Photoresponsive Properties for Semiconducting Nanodevices Fabricated from an Oligothiazole Dithiol and Gold Nanoparticles","The Journal of Physical Chemistry C","2013","117","48","25325","","10.1021/jp409124u","","","0.71073","MoKα","","0.0294","0.0287","","","0.0735","0.074","","","","","","1.086","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513089","10.4187","0.0006","19.6076","0.0012","10.9402","0.0006","90","","91.235","0.001","90","","2234.4","0.2","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C17 H33 Er O10 -","- C17 H33 Er O10 -","- C68 H132 Er4 O40 -","4","1","","Ye, H.-Q.; Peng, Y.; Li, Z.; Wang, C.-C.; Zheng, Y.-X.; Motevalli, M.; Wyatt, P. B.; Gillin, W. P.; Hernández, I.","Effect of Fluorination on the Radiative Properties of Er3+Organic Complexes: An Opto-Structural Correlation Study","The Journal of Physical Chemistry C","2013","117","45","23970","","10.1021/jp4093282","","","0.71073","MoKα","","0.0183","0.0149","","","0.0312","0.0326","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513090","12.3554","0.0005","13.8738","0.0006","23.392","0.001","90","","90.974","0.001","90","","4009.2","0.3","100","2","100","2","","","","","","","","6","P 1 2/n 1","-P 2yac","13","","","","- C72 Er F60 N3 O6 P6 -","- C72 Er F60 N3 O6 P6 -","- C144 Er2 F120 N6 O12 P12 -","2","0.5","","Ye, H.-Q.; Peng, Y.; Li, Z.; Wang, C.-C.; Zheng, Y.-X.; Motevalli, M.; Wyatt, P. B.; Gillin, W. P.; Hernández, I.","Effect of Fluorination on the Radiative Properties of Er3+Organic Complexes: An Opto-Structural Correlation Study","The Journal of Physical Chemistry C","2013","117","45","23970","","10.1021/jp4093282","","","0.71073","MoKα","","0.0275","0.0232","","","0.0562","0.0592","","","","","","1.081","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513091","14.329","0.0003","14.8267","0.0004","17.7919","0.0004","89.86","0.001","76.118","0.001","62.792","0.001","3238.21","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","C72H60N6O6P6 Er","","","- C72 H60 Er N3 O6 P6 -","- C72 H60 Er N3 O6 P6 -","- C144 H120 Er2 N6 O12 P12 -","2","1","","Ye, H.-Q.; Peng, Y.; Li, Z.; Wang, C.-C.; Zheng, Y.-X.; Motevalli, M.; Wyatt, P. B.; Gillin, W. P.; Hernández, I.","Effect of Fluorination on the Radiative Properties of Er3+Organic Complexes: An Opto-Structural Correlation Study","The Journal of Physical Chemistry C","2013","117","45","23970","","10.1021/jp4093282","","","1.54178","","","0.0223","0.0222","","","0.0587","0.0587","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1556093","13.0075","0.0004","5.43017","0.00011","13.93996","0.00033","90","","101.113","0.0014","90","","966.16","0.04","","","294","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C9 H13 N O3 -","- C9 H13 N O3 -","- C36 H52 N4 O12 -","4","2","","Williams, P. Andrew; Hughes, Colan. E.; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.","Expanding the Solid-State Landscape of l-Phenylalanine: Discovery of Polymorphism and New Hydrate Phases, with Rationalization of Hydration/Dehydration Processes","The Journal of Physical Chemistry C","2013","117","23","12136","","10.1021/jp401547f","powder diffraction","x-ray","1.5406","","","","","","","","","0.15861","","1.34","","","","","","","has coordinates","243453","2020-10-21","18:00:00",""
"1556094","12.1112","0.0005","5.4213","0.00017","13.7691","0.0005","90","","100.011","0.0035","90","","890.29","0.06","","","294","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C18 H22 N2 O5 -","- C18 H22 N2 O5 -","- C36 H44 N4 O10 -","2","1","","Williams, P. Andrew; Hughes, Colan. E.; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.","Expanding the Solid-State Landscape of l-Phenylalanine: Discovery of Polymorphism and New Hydrate Phases, with Rationalization of Hydration/Dehydration Processes","The Journal of Physical Chemistry C","2013","117","23","12136","","10.1021/jp401547f","powder diffraction","x-ray","1.5406","","","","","","","","","0.16533","","1.22","","","","","","","has coordinates","243454","2020-10-21","18:00:00",""
"1556095","12.063","0.011","5.412","0.005","13.676","0.013","90","","99.5976","0.0026","90","","880.3","1.4","","","295","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C9 H11 N O2 -","- C9 H11 N O2 -","- C36 H44 N4 O8 -","4","2","","Williams, P. Andrew; Hughes, Colan. E.; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.","Expanding the Solid-State Landscape of l-Phenylalanine: Discovery of Polymorphism and New Hydrate Phases, with Rationalization of Hydration/Dehydration Processes","The Journal of Physical Chemistry C","2013","117","23","12136","","10.1021/jp401547f","powder diffraction","x-ray","1.5406","","","","","","","","","0.08015","","3.01","","","","","","","has coordinates","243455","2020-10-21","18:00:00",""