# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-30T00:32:36+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The Journal of Physical Chemistry C') 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
"1501546","8.0471","0.0004","10.3951","0.0005","11.689","0.0005","67.342","0.002","85.03","0.002","89.545","0.002","898.59","0.07","150","","150","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C17 H26 N6 O2 -","- C17 H26 N6 O2 -","- C34 H52 N12 O4 -","2","1","","Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D","Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids","The Journal of Physical Chemistry C","2011","115","","12908","12919","10.1021/jp201119g","","","1.54178","CuKα","","0.0433","0.0422","","","0.1164","0.1177","","","","","","1.031","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501547","50.606","0.004","7.9595","0.0007","14.0826","0.0012","90","","95.126","0.004","90","","5649.8","0.8","150","","150","","","","","","","","Synthesized by the authors. See text","4","C 1 2/c 1","-C 2yc","15","","","","- C28 H40 N6 O4 -","- C28 H40 N6 O4 -","- C224 H320 N48 O32 -","8","1","","Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D","Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids","The Journal of Physical Chemistry C","2011","115","","12908","12919","10.1021/jp201119g","","","1.54178","CuKα","","0.1332","0.0597","","","0.1367","0.1703","","","","","","1.006","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501548","4.8615","0.0006","7.4585","0.0009","19.034","0.003","83.881","0.007","84.671","0.007","79.308","0.007","672.43","0.16","150","","150","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C24 H40 N6 O4 -","- C24 H40 N6 O4 -","- C24 H40 N6 O4 -","1","0.5","","Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D","Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids","The Journal of Physical Chemistry C","2011","115","","12908","12919","10.1021/jp201119g","","","1.54178","CuKα","","0.1355","0.0632","","","0.1587","0.1975","","","","","","1.01","","","","has coordinates,has disorder","301775","2025-08-18","14:01:16",""
"1501549","7.5805","0.0006","11.1838","0.0009","25.627","0.002","94.378","0.004","92.854","0.004","101.374","0.003","2119.1","0.3","150","","150","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C26 H44 N6 O4 -","- C26 H44 N6 O4 -","- C78 H132 N18 O12 -","3","1.5","","Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D","Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids","The Journal of Physical Chemistry C","2011","115","","12908","12919","10.1021/jp201119g","","","1.54178","CuKα","","0.1419","0.0658","","","0.1651","0.2141","","","","","","1.008","","","","has coordinates,has disorder","256941","2020-10-21","18:00:00",""
"1501550","8.8653","0.0004","9.4282","0.0004","10.7014","0.0005","104.685","0.002","90.861","0.002","98.832","0.003","853.62","0.07","150","","150","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C16 H24 N6 O2 -","- C16 H24 N6 O2 -","- C32 H48 N12 O4 -","2","1","","Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D","Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids","The Journal of Physical Chemistry C","2011","115","","12908","12919","10.1021/jp201119g","","","1.54178","CuKα","","0.0744","0.0701","","","0.1849","0.1955","","","","","","1.069","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501551","58.554","0.007","7.9545","0.001","14.0407","0.0015","90","","102.299","0.005","90","","6389.6","1.3","150","","150","","","","","","","","Synthesized by the authors. See text","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H48 N6 O4 -","- C32 H48 N6 O4 -","- C256 H384 N48 O32 -","8","1","","Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D","Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids","The Journal of Physical Chemistry C","2011","115","","12908","12919","10.1021/jp201119g","","","1.54178","CuKα","","0.1553","0.0981","","","0.2534","0.2954","","","","","","1.037","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501644","10.3277","0.0019","13.405","0.002","13.648","0.002","92.13","0.011","106.824","0.012","95.885","0.012","1794.6","0.5","150","","150","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C17 H26 N6 O2 -","- C17 H26 N6 O2 -","- C68 H104 N24 O8 -","4","2","","Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D","Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids","The Journal of Physical Chemistry C","2011","115","","12908","12919","10.1021/jp201119g","","","1.54178","CuKα","","0.1584","0.087","","","0.2091","0.2563","","","","","","1.004","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501668","12.1445","0.0005","13.1978","0.0006","14.8062","0.0007","110.115","0.001","106.619","0.001","90.128","0.001","2121.92","0.17","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H48 Cl Eu N2 O11 -","- C42 H48 Cl Eu N2 O11 -","- C84 H96 Cl2 Eu2 N4 O22 -","2","1","","Huang, Xiaoguang; Wang, Qin; Yan, Xuhuan; Xu, Jun; Liu, Weisheng; Wang, Qing; Tang, Yu","Encapsulating a Ternary Europium Complex in a Silica/Polymer Hybrid Matrix for High Performance Luminescence Application","The Journal of Physical Chemistry C","2011","115","5","2332","","10.1021/jp109644j","","","0.71073","MoKα","","0.0313","0.0263","","","0.0649","0.0689","","","","","","0.906","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501674","7.357","0.004","8.151","0.005","8.444","0.005","59.374","0.017","61.691","0.014","65.709","0.016","373.9","0.4","100","","100","","","","","","","","","4","P -1","-P 1","2","","1,3-dimethylimidazolium mu-fluoro-bis(fluorohydrogenate)","","- C5 H11 F3 N2 -","- C5 H11 F3 N2 -","- C10 H22 F6 N4 -","2","1","","Enomoto, Takeshi; Nakamori, Yoji; Matsumoto, Kazuhiko; Hagiwara, Rika","Ion−Ion Interactions and Conduction Mechanism of Highly Conductive Fluorohydrogenate Ionic Liquids","The Journal of Physical Chemistry C","2011","115","10","4324","","10.1021/jp1101219","","","0.71073","MoKα","","0.1178","0.0495","","","0.0958","0.1523","","","","","","1.261","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501675","5.598","0.0002","10.6076","0.0004","14.5523","0.0007","90","","92.713","0.001","90","","863.17","0.06","100","","100","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,3-dimethylimidazolium mu3-fluoro-tris(fluorohydrogenate)","","- C5 H12 F4 N2 -","- C5 H12 F4 N2 -","- C20 H48 F16 N8 -","4","1","","Enomoto, Takeshi; Nakamori, Yoji; Matsumoto, Kazuhiko; Hagiwara, Rika","Ion−Ion Interactions and Conduction Mechanism of Highly Conductive Fluorohydrogenate Ionic Liquids","The Journal of Physical Chemistry C","2011","115","10","4324","","10.1021/jp1101219","","","0.71073","MoKα","","0.0386","0.0338","","","0.0888","0.0929","","","","","","1.072","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501680","17.756","0.001","21.9782","0.0012","11.5593","0.0007","90","","100.667","0.004","90","","4433","0.4","153","2","153","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C50 H46 N4 O4 S4 -","- C50 H46 N4 O4 S4 -","- C200 H184 N16 O16 S16 -","4","1","","Zhang, Fen; Roznyatovskiy, Vladimir; Fan, Fu-Ren F.; Lynch, Vincent; Sessler, Jonathan L.; Bard, Allen J.","A Method for Rapid Screening of Photosensitizers by Scanning Electrochemical Microscopy (SECM) and the Synthesis and Testing of a Porphyrin Sensitizer","The Journal of Physical Chemistry C","2011","115","5","2592","","10.1021/jp110482v","","","0.71069","MoKα","","0.142","0.1037","","","0.2969","0.3177","","","","","","2.192","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501681","11.849","0.003","17.35","0.005","21.055","0.004","90","","121.146","0.011","90","","3704.5","1.6","298","2","298","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C196 H128 Cl8 -","- C196 H128 Cl8 -","- C196 H128 Cl8 -","1","0.25","","Huang, Hong; Fu, Qiang; Zhuang, Shaoqing; Liu, Yakun; Wang, Lei; Chen, Jiangshan; Ma, Dongge; Yang, Chuluo","Novel Deep Blue OLED Emitters with 1,3,5-Tri(anthracen-10-yl)benzene-Centered Starburst Oligofluorenes","The Journal of Physical Chemistry C","2011","115","11","4872","","10.1021/jp110652y","","","0.71073","MoKα","","0.1263","0.1121","","","0.2491","0.2583","","","","","","1.159","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501684","14.22","0.003","16.974","0.003","15.099","0.003","90","","92.46","0.03","90","","3641.1","1.2","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- B10 H30 Mg O10 -","- B10 H30 Mg O10 -","- B80 H240 Mg8 O80 -","8","1","","Yisgedu, Teshome B.; Chen, Xuenian; Lingam, Hima K.; Huang, Zhenguo; Highley, Aaron; Maharrey, Sean; Behrens, Richard; Shore, Sheldon G.; Zhao, Ji-Cheng","Synthesis, Structural Characterization, and Thermal Decomposition Study of Mg(H2O)6B10H10·4H2O","The Journal of Physical Chemistry C","2011","115","23","11793","","10.1021/jp200541k","","","0.71073","MoKα","","0.0451","0.0287","","","0.0715","0.0775","","","","","","1.029","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501697","10.7935","0.0009","11.3034","0.0009","16.2004","0.0013","107.802","0.001","93.422","0.002","95.478","0.002","1865","0.3","300","2","300","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H25 N Si -","- C21 H25 N Si -","- C84 H100 N4 Si4 -","4","2","","Shimizu, Masaki; Mochida, Kenji; Hiyama, Tamejiro","Highly Efficient Blue Fluorescence from 3,2′-Silylene-Bridged 2-Phenylindoles in the Solid State","The Journal of Physical Chemistry C","2011","115","22","11265","","10.1021/jp201168x","","","0.71073","MoKα","","0.094","0.0685","","","0.1855","0.1995","","","","","","1.086","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501698","8.0586","0.0013","14.782","0.002","20.24","0.003","90","","90","","90","","2411","0.6","300","2","300","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C27 H26 F3 N Si -","- C27 H26 F3 N Si -","- C108 H104 F12 N4 Si4 -","4","1","","Shimizu, Masaki; Mochida, Kenji; Hiyama, Tamejiro","Highly Efficient Blue Fluorescence from 3,2′-Silylene-Bridged 2-Phenylindoles in the Solid State","The Journal of Physical Chemistry C","2011","115","22","11265","","10.1021/jp201168x","","","0.71073","MoKα","","0.087","0.0746","","","0.2021","0.214","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501717","6.9676","0.0019","8.345","0.003","9.765","0.004","79.75","0.03","70.26","0.03","83.19","0.03","524.8","0.3","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H30 N4 O2 -","- C22 H30 N4 O2 -","- C22 H30 N4 O2 -","1","0.5","","Chen, Xiaotong; Wei, Ruirui; Xiang, Yu; Zhou, Zhaojuan; Li, Kai; Song, Panshu; Tong, Aijun","Organic Crystalline Solids Response to Piezo/thermo Stimulus: Donor–Acceptor (D–A) Attached Salicylaldehyde Azine Derivatives","The Journal of Physical Chemistry C","2011","115","29","14353","","10.1021/jp2035357","","","0.71073","MoKα","","0.082","0.0486","","","0.0829","0.0931","","","","","","1.035","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501718","12.055","0.003","6.5584","0.0015","13.381","0.006","90","","95.95","0.02","90","","1052.2","0.6","295","2","295","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H30 N4 O2 -","- C22 H30 N4 O2 -","- C44 H60 N8 O4 -","2","0.5","","Chen, Xiaotong; Wei, Ruirui; Xiang, Yu; Zhou, Zhaojuan; Li, Kai; Song, Panshu; Tong, Aijun","Organic Crystalline Solids Response to Piezo/thermo Stimulus: Donor–Acceptor (D–A) Attached Salicylaldehyde Azine Derivatives","The Journal of Physical Chemistry C","2011","115","29","14353","","10.1021/jp2035357","","","0.71073","MoKα","","0.1784","0.0618","","","0.1133","0.1572","","","","","","1.031","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501743","12.102","0.005","6.175","0.005","25.167","0.005","90","0.005","92.532","0.005","90","0.005","1878.9","1.7","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C29 H17 N -","- C29 H17 N -","- C116 H68 N4 -","4","1","","Xin, Qian; Duhm, Steffen; Hosoumi, Shunsuke; Ueno, Nobuo; Tao, Xu-tang; Kera, Satoshi","Impact of Nitrogen Substitution and Molecular Orientation on the Energy-Level Alignment of Heteroacene Films","The Journal of Physical Chemistry C","2011","115","31","15502","","10.1021/jp204277g","","","0.71069","MoKα","","0.1588","0.0517","","","0.1245","0.1857","","","","","","0.831","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501757","11.5917","0.0001","11.5917","0.0001","11.5917","0.0001","90","","90","","90","","1557.55","0.02","","","","","","","","","","","","5","I -4 3 m","I -4 2 3","217","","","","- B3 Ce Cl D12 Li -","- B3 Ce Cl D12 Li -","- B24 Ce8 Cl8 D96 Li8 -","8","0.166667","","Frommen, C.; Sørby, M.H.; Ravindran, P.; Vajeeston, P.; Fjellvåg, H.; Hauback, B.C.","Synthesis, Crystal Structure, and Thermal Properties of the First Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH4)3Cl","The Journal of Physical Chemistry C","2011","115","47","23591","","10.1021/jp205105j","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1501758","11.665","0.001","11.665","0.001","11.665","0.001","90","","90","","90","","1587.3","0.2","","","","","","","","","","","","5","I -4 3 m","I -4 2 3","217","","","","- B3 Ce Cl D12 Li -","- B3 Ce Cl D12 Li -","- B24 Ce8 Cl8 D96 Li8 -","8","0.166667","","Frommen, C.; Sørby, M.H.; Ravindran, P.; Vajeeston, P.; Fjellvåg, H.; Hauback, B.C.","Synthesis, Crystal Structure, and Thermal Properties of the First Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH4)3Cl","The Journal of Physical Chemistry C","2011","115","47","23591","","10.1021/jp205105j","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1501768","6.556","0.0002","7.697","0.0002","17.438","0.0008","93.754","0.001","97.256","0.001","116.531","0.002","773.58","0.05","566","2","566","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H19 N3 O -","- C18 H19 N3 O -","- C36 H38 N6 O2 -","2","1","","Herrera-Ambriz, Victor-Manuel; Maldonado, José-Luis; Rodríguez, Mario; Castro-Beltrán, Rigoberto; Ramos-Ortíz, Gabriel; Magaña-Vergara, Nancy-Evelyn; Meneses-Nava, Marco-Antonio; Barbosa-García, Oracio; Santillan, Rosa; Farfán, Norberto; Dang, Florian-Xuan; Lacroix, Pascal G.; Ledoux-Rak, Isabelle","Highly Efficient Photorefractive Organic Polymers Based on Benzonitrile Shiff Bases Nonlinear Chromophores","The Journal of Physical Chemistry C","2011","115","48","23955","","10.1021/jp206204p","","x-ray","0.71073","MoKα","","0.1178","0.0683","","","0.1374","0.1654","","","","","","1.045","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501769","7.6934","0.0002","9.7091","0.0003","11.3685","0.0003","84.576","0.001","73.338","0.002","75.881","0.001","788.67","0.04","293","2","293","2","","","","","","","","3","P -1","-P 1","2","Compound X","San341 (Mario)","","- C18 H19 N3 -","- C18 H19 N3 -","- C36 H38 N6 -","2","1","","Herrera-Ambriz, Victor-Manuel; Maldonado, José-Luis; Rodríguez, Mario; Castro-Beltrán, Rigoberto; Ramos-Ortíz, Gabriel; Magaña-Vergara, Nancy-Evelyn; Meneses-Nava, Marco-Antonio; Barbosa-García, Oracio; Santillan, Rosa; Farfán, Norberto; Dang, Florian-Xuan; Lacroix, Pascal G.; Ledoux-Rak, Isabelle","Highly Efficient Photorefractive Organic Polymers Based on Benzonitrile Shiff Bases Nonlinear Chromophores","The Journal of Physical Chemistry C","2011","115","48","23955","","10.1021/jp206204p","","x-ray","0.71073","MoKα","","0.1025","0.0564","","","0.1418","0.1731","","","","","","1.081","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1501773","38.113","0.008","5.8256","0.0012","7.8705","0.0016","90","","93.77","0.03","90","","1743.7","0.6","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C22 H12 S4 -","- C22 H12 S4 -","- C88 H48 S16 -","4","0.5","","Chen, Huajie; Cui, Qingyu; Yu, Gui; Guo, Yunlong; Huang, Jianyao; Zhu, Minliang; Guo, Xiaojun; Liu, Yunqi","Synthesis and Characterization of Novel Semiconductors Based on Thieno[3,2-b][1]benzothiophene Cores and Their Applications in the Organic Thin-Film Transistors","The Journal of Physical Chemistry C","2011","115","48","23984","","10.1021/jp2081484","","","0.71073","MoKα","","0.0676","0.056","","","0.1157","0.1308","","","","","","1.229","","","","has coordinates","301775","2025-08-18","14:01:16",""
"1502688","16.772","0.008","13.145","0.005","6.847","0.005","90","","90","","90","","1509.5","1.4","","","","","","","","","","","","4","I m c m","-I 2 2a","74","","","","- C8 Cr D4 O5 -","- C8 Cr D4 O5 -","- C32 Cr4 D16 O20 -","4","0.25","","Mulder, Fokko M.; Assfour, Bassem; Huot, Jacques; Dingemans, Theo J.; Wagemaker, Marnix; Ramirez-Cuesta, A. J.","Hydrogen in the Metal−Organic Framework Cr MIL-53","The Journal of Physical Chemistry C","2010","114","23","10648","","10.1021/jp102463p","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502689","4.0339","0.0004","4.0339","","4.0339","","90","","90","","90","","65.641","0.007","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Al -","- Al -","- Al4 -","4","0.0208333","","Mulder, Fokko M.; Assfour, Bassem; Huot, Jacques; Dingemans, Theo J.; Wagemaker, Marnix; Ramirez-Cuesta, A. J.","Hydrogen in the Metal−Organic Framework Cr MIL-53","The Journal of Physical Chemistry C","2010","114","23","10648","","10.1021/jp102463p","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502690","18.6386","0.0001","13.49476","0.00006","7.63047","0.00004","90","","101.616","0.0004","90","","1879.94","0.017","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- O2.06 Si -","- O2.06188 Si -","- O65.98 Si32 -","32","4","","Saada, Mohamed Ali; Rigolet, Séverinne; Paillaud, Jean-Louis; Bats, Nicolas; Soulard, Michel; Patarin, Joël","Investigation of the Energetic Performance of Pure Silica ITQ-4 (IFR) Zeolite under High Pressure Water Intrusion","The Journal of Physical Chemistry C","2010","114","26","11650","","10.1021/jp102663f","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502691","18.60462","0.00023","13.49472","0.00012","7.60745","0.0001","90","","101.425","0.001","90","","1872.11","0.04","","","","","","","","","","","","2","C 1 2/m 1","-C 2y","12","","","","- O2.27 Si -","- O2.27337 Si -","- O72.748 Si32 -","32","4","","Saada, Mohamed Ali; Rigolet, Séverinne; Paillaud, Jean-Louis; Bats, Nicolas; Soulard, Michel; Patarin, Joël","Investigation of the Energetic Performance of Pure Silica ITQ-4 (IFR) Zeolite under High Pressure Water Intrusion","The Journal of Physical Chemistry C","2010","114","26","11650","","10.1021/jp102663f","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502696","7.012","0.003","8.204","0.003","13.839","0.006","99.83","0.006","104.43","0.005","103.92","0.006","725.5","0.5","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H12 Br N3 S -","- C16 H12 Br N3 S -","- C32 H24 Br2 N6 S2 -","2","1","","Chen, Songhua; Li, Yongjun; Yang, Wenlong; Chen, Nan; Liu, Huibiao; Li, Yuliang","Synthesis and Tuning Optical Nonlinear Properties of Molecular Crystals of Benzothiadiazole","The Journal of Physical Chemistry C","2010","114","35","15109","","10.1021/jp103159b","","","0.71073","MoKα","","0.0619","0.0546","","","0.0953","0.0985","","","","","","1.158","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502697","20.712","0.003","24.812","0.008","7.977","0.006","90","","90","","90","","4099","3","173","2","173","2","","","","","","","","4","I b a 2","I 2 -2c","45","","","","- C24 H18 N6 S -","- C24 H18 N6 S -","- C192 H144 N48 S8 -","8","1","","Chen, Songhua; Li, Yongjun; Yang, Wenlong; Chen, Nan; Liu, Huibiao; Li, Yuliang","Synthesis and Tuning Optical Nonlinear Properties of Molecular Crystals of Benzothiadiazole","The Journal of Physical Chemistry C","2010","114","35","15109","","10.1021/jp103159b","","","0.71073","MoKα","","0.107","0.0929","","","0.1642","0.1727","","","","","","1.171","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502698","7.796","0.002","11.103","0.004","11.989","0.004","116.03","0.006","94.517","0.005","90.441","0.003","928.6","0.5","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C21 H22 N4 S -","- C21 H22 N4 S -","- C42 H44 N8 S2 -","2","1","","Chen, Songhua; Li, Yongjun; Yang, Wenlong; Chen, Nan; Liu, Huibiao; Li, Yuliang","Synthesis and Tuning Optical Nonlinear Properties of Molecular Crystals of Benzothiadiazole","The Journal of Physical Chemistry C","2010","114","35","15109","","10.1021/jp103159b","","","0.71073","MoKα","","0.0949","0.0725","","","0.1339","0.1446","","","","","","1.138","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502699","9.245","0.002","7.1205","0.0016","20.631","0.005","90","","98.268","0.003","90","","1344","0.5","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C16 H13 N3 S -","- C16 H13 N3 S -","- C64 H52 N12 S4 -","4","1","","Chen, Songhua; Li, Yongjun; Yang, Wenlong; Chen, Nan; Liu, Huibiao; Li, Yuliang","Synthesis and Tuning Optical Nonlinear Properties of Molecular Crystals of Benzothiadiazole","The Journal of Physical Chemistry C","2010","114","35","15109","","10.1021/jp103159b","","","0.71073","MoKα","","0.073","0.0662","","","0.1165","0.1195","","","","","","1.235","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502711","25.2056","0.0008","15.4634","0.0005","19.9594","0.0006","90","","92.52","0.002","90","","7771.9","0.4","90","2","90","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","Gd3N@C86.NiOEP.2benzene","","","- C134 H56 Gd3 N5 Ni -","- C134 H56 Gd2.663 N5 Ni -","- C536 H224 Gd10.652 N20 Ni4 -","4","0.5","","Chaur, Manuel N.; Aparicio-Anglès, Xavier; Mercado, Brandon Q.; Elliott, Bevan; Rodríguez-Fortea, Antonio; Clotet, Anna; Olmstead, Marilyn M.; Balch, Alan L.; Poblet, Josep M.; Echegoyen, Luis","Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes","The Journal of Physical Chemistry C","2010","114","30","13003","","10.1021/jp104352d","","","0.7749","synchrotron","","0.0713","0.0607","","","0.1638","0.1735","","","","","","1.068","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502712","19.4543","0.0009","10.1426","0.0003","22.8662","0.0012","90","","92.539","0.004","90","","4507.5","0.3","295","","295","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","alpha-(meso-Tetrakis(4-chlorophenyl)porphinato) manganese(III) Tetracyanoethenide","","- C50 H24 Cl4 Mn N8 -","- C50 H24 Cl4 Mn N8 -","- C200 H96 Cl16 Mn4 N32 -","4","0.5","","Her, Jae-Hyuk; Stephens, Peter W.; Bagnato, Joshua D.; Miller, Joel S.","Structures and Magnetostructural Correlation of Two Desolvated Polymorphs of Ferrimagneticmeso-Tetrakis(4-chlorophenyl)porphinatomanganese(III) Tetracyanoethenide, [MnTClPP]+[TCNE]•−†","The Journal of Physical Chemistry C","2010","114","48","20614","","10.1021/jp105109d","powder diffraction","","0.605917","synchrotron","","","","","","","","","0.018","1.284","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502713","9.5196","0.00015","10.7091","0.00019","22.28","0.0004","90","","92.8788","0.0018","90","","2268.5","0.07","295","","295","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","gamma-(meso-Tetrakis(4-chlorophenyl)porphinato) manganese(III) Tetracyanoethenide","","- C50 H24 Cl4 Mn N8 -","- C50 H24 Cl4 Mn N8 -","- C100 H48 Cl8 Mn2 N16 -","2","0.5","","Her, Jae-Hyuk; Stephens, Peter W.; Bagnato, Joshua D.; Miller, Joel S.","Structures and Magnetostructural Correlation of Two Desolvated Polymorphs of Ferrimagneticmeso-Tetrakis(4-chlorophenyl)porphinatomanganese(III) Tetracyanoethenide, [MnTClPP]+[TCNE]•−†","The Journal of Physical Chemistry C","2010","114","48","20614","","10.1021/jp105109d","powder diffraction","","0.605917","synchrotron","","","","","","","","","0.024","1.649","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502719","20.2439","0.0014","14.5966","0.0009","21.7947","0.0016","90","","100.403","0.002","90","","6334.3","0.7","153","2","153","2","","","","","","","synthesis as described","3","P 1 21/a 1","-P 2yab","14","","C60Ph5BuBr","","- C107 H47 Br -","- C107 H47 Br -","- C428 H188 Br4 -","4","1","","Matsuo, Yutaka; Lacher, Sebastian; Sakamoto, Aiko; Matsuo, Keiko; Nakamura, Eiichi","Conical Pentaaryl[60]fullerene Thiols: Self-Assembled Monolayers on Gold and Photocurrent Generating Property","The Journal of Physical Chemistry C","2010","114","41","17741","","10.1021/jp1059402","","x-ray","0.71073","MoKα","","0.1639","0.1178","","","0.3297","0.3793","","","","","","1.232","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502720","17.009","","22.21","","22.825","","99.68","","104.3","","90.07","","8228.22","","173","2","173","2","","","","","","","synthesis as described","4","P -1","-P 1","2","","C60biph5hexSAc_CS2_2","","- C266 H120 O2 S4 -","- C266 H120 O2 S4 -","- C532 H240 O4 S8 -","2","1","","Matsuo, Yutaka; Lacher, Sebastian; Sakamoto, Aiko; Matsuo, Keiko; Nakamura, Eiichi","Conical Pentaaryl[60]fullerene Thiols: Self-Assembled Monolayers on Gold and Photocurrent Generating Property","The Journal of Physical Chemistry C","2010","114","41","17741","","10.1021/jp1059402","","x-ray","0.71073","MoKα","","0.2931","0.1072","","","0.2616","0.3687","","","","","","0.933","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502734","39.1553","0.0007","39.1553","0.0007","11.16743","0.00018","90","","90","","120","","14827.4","0.4","293","2","293","2","","","","","","","","2","R -3 :H","-R 3","148","","","","- C44 H30 -","- C44 H30 -","- C792 H540 -","18","1","","Han, Qingchuan; Su, Qiang; Tang, Lei; Feng, Jinwu; Lu, Ping; Wang, Yanguang","Electron Transfer and Aggregate Formation Coinduced Emission Enhancement of 9-Cycloheptatrienylidene Fluorenes in the Presence of Cupric Chloride","The Journal of Physical Chemistry C","2010","114","43","18702","","10.1021/jp1068126","","","1.54184","CuKα","","0.0602","0.0532","","","0.1655","0.1724","","","","","","1.147","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502735","10.5356","0.001","9.7161","0.0006","41.525","0.002","90","","94.721","0.007","90","","4236.3","0.5","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C60 H42 -","- C60 H42 -","- C240 H168 -","4","1","","Han, Qingchuan; Su, Qiang; Tang, Lei; Feng, Jinwu; Lu, Ping; Wang, Yanguang","Electron Transfer and Aggregate Formation Coinduced Emission Enhancement of 9-Cycloheptatrienylidene Fluorenes in the Presence of Cupric Chloride","The Journal of Physical Chemistry C","2010","114","43","18702","","10.1021/jp1068126","","","0.71073","MoKα","","0.1416","0.0769","","","0.2229","0.2448","","","","","","1.052","","","","has coordinates,has disorder","301775","2025-08-18","14:01:18",""
"1502738","9.4565","0.0002","11.8283","0.0003","11.8421","0.0003","73.341","0.002","67.179","0.001","76.833","0.001","1159.42","0.05","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3-methyl-6-nitrobenzothiazol-3-ium hexafluorophosphate","","- C21 H24 F6 N3 O3 P S -","- C21 H24 F6 N3 O3 P S -","- C42 H48 F12 N6 O6 P2 S2 -","2","1","","Hrobárik, Peter; Sigmundová, Ivica; Zahradník, Pavol; Kasák, Peter; Arion, Vladimir; Franz, Edith; Clays, Koen","Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?","The Journal of Physical Chemistry C","2010","114","50","22289","","10.1021/jp108623d","","","0.71073","MoKα","","0.0456","0.0334","","","0.0821","0.0866","","","","","","1.053","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502751","8.04668","0.00025","9.35578","0.0002","11.91507","0.00022","102.436","0.0019","103.177","0.0031","98.6481","0.0025","833.92","0.04","293","","","","","","","","","","","4","P -1","-P 1","2","Acrinol anhydrous form I","","","- C18 H21 N3 O4 -","- C18 H21 N3 O4 -","- C36 H42 N6 O8 -","2","1","","Fujii, Kotaro; Uekusa, Hidehiro; Itoda, Naoko; Hasegawa, Gen; Yonemochi, Etsuo; Terada, Katsuhide; Pan, Zhigang; Harris, Kenneth D. M.","Physicochemical Understanding of Polymorphism and Solid-State Dehydration/Rehydration Processes for the Pharmaceutical Material Acrinol, by Ab Initio Powder X-ray Diffraction Analysis and Other Techniques","The Journal of Physical Chemistry C","2010","114","1","580","","10.1021/jp908636t","powder diffraction","x-ray","1.19712","","","","","","","","","0.0842","","3.45","","","","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502752","14.0496","0.0005","11.80399","0.00019","20.9323","0.0008","90","","100.936","0.0033","90","","3408.4","0.19","293","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Acrinol anhydrous form II","","","- C18 H21 N3 O4 -","- C18 H21 N3 O4 -","- C144 H168 N24 O32 -","8","1","","Fujii, Kotaro; Uekusa, Hidehiro; Itoda, Naoko; Hasegawa, Gen; Yonemochi, Etsuo; Terada, Katsuhide; Pan, Zhigang; Harris, Kenneth D. M.","Physicochemical Understanding of Polymorphism and Solid-State Dehydration/Rehydration Processes for the Pharmaceutical Material Acrinol, by Ab Initio Powder X-ray Diffraction Analysis and Other Techniques","The Journal of Physical Chemistry C","2010","114","1","580","","10.1021/jp908636t","powder diffraction","x-ray","1.5406","","","","","","","","","0.08533","","3.61","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1502753","12.5499","0.0005","14.0994","0.0006","14.8676","0.0006","88.659","0.001","71.166","0.001","80.833","0.001","2457","0.17","223","2","223","2","","","","","","","","5","P -1","-P 1","2","","","","- C60 H55 N3 O2 S2 -","- C60 H55 N3 O2 S2 -","- C120 H110 N6 O4 S4 -","2","1","","Balaji, Ganapathy; Parameswaran, Manoj; Jin, Tan Mein; Vijila, Chellappan; Furong, Zhu; Valiyaveettil, Suresh","Synthesis and Hole-Transporting Properties of Highly FluorescentN-Aryl Dithieno[3,2-b:2′,3′-d]pyrrole-Based Oligomers","The Journal of Physical Chemistry C","2010","114","10","4628","","10.1021/jp909064n","","","0.71073","MoKα","","0.0847","0.0714","","","0.1847","0.1942","","","","","","1.093","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502757","3.89","0.0008","9.37","0.0019","29.06","0.006","90","","90.64","0.03","90","","1059.2","0.4","270","2","270","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Busse, Gerhard; Hallmann, Jörg; Paulmann, Carsten; Scholz, Mirko; Techert, Simone","Photodimerization of Crystalline 9-Anthracenecarboxylic Acid: A Nontopotactic Autocatalytic Transformation","The Journal of Physical Chemistry C","2010","114","9","4142","","10.1021/jp909513v","","","0.6","synchrotronradiation","","0.0492","0.0388","","","0.1017","0.108","","","","","","1.044","","","","has coordinates,has disorder","301775","2025-08-18","14:01:18",""
"1502758","3.9","0.0008","9.37","0.0019","29.07","0.006","90","","90.64","0.03","90","","1062.2","0.4","270","2","270","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Busse, Gerhard; Hallmann, Jörg; Paulmann, Carsten; Scholz, Mirko; Techert, Simone","Photodimerization of Crystalline 9-Anthracenecarboxylic Acid: A Nontopotactic Autocatalytic Transformation","The Journal of Physical Chemistry C","2010","114","9","4142","","10.1021/jp909513v","","","0.6","synchrotronradiation","","0.0608","0.0471","","","0.1269","0.1355","","","","","","1.105","","","","has coordinates,has disorder","301775","2025-08-18","14:01:18",""
"1502767","18.382","0.004","5.7303","0.0011","25.034","0.005","90","","92.7","0.03","90","","2634","0.9","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C34 H30 N4 O -","- C34 H30 N4 O -","- C136 H120 N16 O4 -","4","1","","Xu, Jialiang; Zheng, Haiyan; Liu, Huibiao; Zhou, Chunjie; Zhao, Yingjie; Li, Yongjun; Li, Yuliang","Crystal Hierarchical Supramolecular Architectures from 1-D Precursor Single-Crystal Seeds","The Journal of Physical Chemistry C","2010","114","7","2925","","10.1021/jp911595m","","","0.71073","MoKα","","0.1874","0.1456","","","0.2172","0.2359","","","","","","1.305","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1507134","7.6291","0.0008","7.6291","0.0008","10.977","0.002","90","","90","","120","","553.3","0.13","100","","100","","","","","","","","","4","R 3 :H","R 3","146","","","","- B3 H12 K Zn -","- B3 H12 K Zn -","- B9 H36 K3 Zn3 -","3","0.333333","","Černý, Radovan; Ravnsbæk, Dorthe B.; Schouwink, Pascal; Filinchuk, Yaroslav; Penin, Nicolas; Teyssier, Jeremie; Smrčok, L'ubomír; Jensen, Torben R.","Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]−and Tetrahedral [Zn(BH4)xCl4‒x]2‒Anions","The Journal of Physical Chemistry C","2012","116","1","1563","","10.1021/jp209848r","powder diffraction","","0.72846","synchrotron","","","","","","","","","","","","","","","","","has coordinates","191890","2020-10-21","18:00:00",""
"1507135","12.3628","0.0038","9.1099","0.0025","7.3394","0.0024","90","","95.737","0.024","90","","822.5","0.4","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- B1.89 Cl2.11 H16 K2 Zn -","- B1.876 Cl2.124 H16 K2 Zn -","- B7.504 Cl8.496 H64 K8 Zn4 -","4","1","","Černý, Radovan; Ravnsbæk, Dorthe B.; Schouwink, Pascal; Filinchuk, Yaroslav; Penin, Nicolas; Teyssier, Jeremie; Smrčok, L'ubomír; Jensen, Torben R.","Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]−and Tetrahedral [Zn(BH4)xCl4‒x]2‒Anions","The Journal of Physical Chemistry C","2012","116","1","1563","","10.1021/jp209848r","powder diffraction","","0.72846","synchrotron","","","","","","","","","1.76","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507790","9.3227","0.0001","10.6215","0.0002","13.2099","0.0002","76.492","0.001","69.406","0.001","78.765","0.002","1181.44","0.03","100","","100","","","","","","","","Synthesized by the authors. See text","3","P -1","-P 1","2","","","","- C26 H26 O8 -","- C26 H26 O8 -","- C52 H52 O16 -","2","1","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.0415","0.0412","","","0.106","0.1064","","","","","","1.158","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507791","9.0092","0.0002","9.5914","0.0002","10.1026","0.0001","70.319","0.002","66.113","0.001","65.792","0.001","712.59","0.02","100","2","100","2","","","","","","","Synthesized by the authors. See text","3","P -1","-P 1","2","","","","- C34 H30 O8 -","- C34 H30 O8 -","- C34 H30 O8 -","1","0.5","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.042","0.0419","","","0.1011","0.1012","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507792","10.2725","0.0002","15.2009","0.0003","23.731","0.0004","90","","95.896","0.001","90","","3686.02","0.12","100","2","100","2","","","","","","","Synthesized by the authors. See text","4","P 1 21 1","P 2yb","4","","","","- C41 H35 Cl3 O8 -","- C41 H35 Cl3 O8 -","- C164 H140 Cl12 O32 -","4","2","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.0284","0.0282","","","0.0761","0.0763","","","","","","1.035","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1507793","9.0194","0.0007","10.271","0.0012","13.3188","0.0011","67.405","0.005","73.348","0.003","64.216","0.004","1015.07","0.17","100","","100","","","","","","","","Synthesized by the authors. See text","4","P -1","-P 1","2","","","","- C44 H36 Cl6 O8 -","- C44 H36 Cl6 O8 -","- C44 H36 Cl6 O8 -","1","0.5","","Zhou, Hui; Maris, Thierry; Wuest, James D.","Using Systematic Comparisons of 2D and 3D Structures To Reveal Principles of Molecular Organization. Tetraesters of Linear Bisisophthalic Acids","The Journal of Physical Chemistry C","2012","116","24","13052","","10.1021/jp300029z","","","1.54178","CuKα","","0.044","0.0415","","","0.1132","0.1155","","","","","","1.043","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507794","12.2489","0.0008","9.598","0.0008","31.693","0.002","90","","96.914","0.003","90","","3698.9","0.5","150","2","150","2","","","","","","","synthesis as described","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H18 S4 Si -","- C16 H18 S4 Si -","- C128 H144 S32 Si8 -","8","1","","Yzambart, Gilles; Fabre, Bruno; Camerel, Franck; Roisnel, Thierry; Lorcy, Dominique","Controlled Grafting of Tetrathiafulvalene (TTF) Containing Diacetylenic Units on Hydrogen-Terminated Silicon Surfaces: From Redox-Active TTF Monolayer to Polymer Films","The Journal of Physical Chemistry C","2012","116","22","12093","","10.1021/jp302041z","","x-ray","0.71073","MoKα","","0.1101","0.0594","","","0.1072","0.1229","","","","","","1.036","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1507795","7.514","0.0005","7.9218","0.0008","22.6337","0.0019","90","","93.267","0.003","90","","1345.1","0.2","150","2","150","2","","","","","","","synthesis as described","3","P 1 21/n 1","-P 2yn","14","","","","- C13 H10 S4 -","- C13 H10 S4 -","- C52 H40 S16 -","4","1","","Yzambart, Gilles; Fabre, Bruno; Camerel, Franck; Roisnel, Thierry; Lorcy, Dominique","Controlled Grafting of Tetrathiafulvalene (TTF) Containing Diacetylenic Units on Hydrogen-Terminated Silicon Surfaces: From Redox-Active TTF Monolayer to Polymer Films","The Journal of Physical Chemistry C","2012","116","22","12093","","10.1021/jp302041z","","x-ray","0.71073","MoKα","","0.0827","0.0462","","","0.0969","0.1106","","","","","","1.029","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1507796","20.123","0.002","20.123","0.002","20.123","0.002","90","","90","","90","","8148.5","1.4","258","2","258","2","","","","","","","","5","P a -3","-P 2ac 2ab 3","205","","","","- C24 H12 N12 O25 Zn6 -","- C24 H12 N12 O25 Zn6 -","- C96 H48 N48 O100 Zn24 -","4","0.166667","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.1024","0.0841","","","0.255","0.2651","","","","","","1.176","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507797","42.606","0.003","42.606","0.003","42.606","0.003","90","","90","","90","","77341","9","258","2","258","2","","","","","","","","5","F m -3 m","-F 4 2 3","225","mof325","Cu3[(Cu3O)(PyC)3(NO3)]2.(DEF)18(NMP)3(H2O)8","","- C24 H12 Cu9 N12 O23 -","- C24 H12 Cu9 N12 O23 -","- C384 H192 Cu144 N192 O368 -","16","0.0833333","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.1251","0.0573","","","0.1566","0.2157","","","","","","0.67","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507798","33.41","0.004","33.41","0.004","33.41","0.004","90","","90","","90","","37293","8","258","2","258","2","","","","","","","","6","F m -3 m","-F 4 2 3","225","MOF326, SQUEEZED refinement","","","- C48 H72 B6 N12 O13 Zn4 -","- C48 H72 B6 N12 O13 Zn4 -","- C384 H576 B48 N96 O104 Zn32 -","8","0.0416667","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.1335","0.0829","","","0.2551","0.2846","","","","","","0.974","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507799","19.7213","0.0013","19.7213","0.0013","39.411","0.003","90","","90","","90","","15328.1","1.8","258","2","258","2","","","","","","","","4","P 42/n c m :2","-P 4ac 2ac","138","","","","- C48 H24 O13 Zn4 -","- C48 H24 O13 Zn4 -","- C192 H96 O52 Zn16 -","4","0.25","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.0951","0.0526","","","0.1336","0.1554","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507800","31.114","0.002","31.114","0.002","39.28","0.003","90","","90","","120","","32932","4","258","2","258","2","","","","","","","","4","P 32 1 2","P 32 2 (0 0 2)","153","","","","- C54 H24 O13 Zn4 -","- C54 H24 O13 Zn4 -","- C648 H288 O156 Zn48 -","12","2","","Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.","Hydrogen Storage in New Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2012","116","24","13143","","10.1021/jp302356q","","","0.71073","MoKα","","0.0978","0.0782","","","0.2221","0.2338","","","","","","0.997","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507801","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.; Joy, Jimmy; Alex, Andrews P.; Shaji, Anil; Hariharan, Mahesh","Energy Transfer in Near-Orthogonally Arranged Chromophores Separated through a Single Bond","The Journal of Physical Chemistry C","2012","116","23","12489","","10.1021/jp303406p","","","1.54178","CuKα","","0.0661","0.0549","","","0.1506","0.1571","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508260","19.5","0.012","6.929","0.004","26.031","0.016","90","","90","","90","","3517","4","273","2","273","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C24 H16 N2 -","- C24 H16 N2 -","- C192 H128 N16 -","8","2","","Chang, Chih-Wei; Bhongale, Chetan Jagdish; Lee, Chi-Shen; Huang, Wei-Kai; Hsu, Chain-Shu; Diau, Eric Wei-Guang","Relaxation Dynamics and Structural Characterization of Organic Nanobelts with Aggregation-Induced Emission","The Journal of Physical Chemistry C","2012","116","28","15146","","10.1021/jp304117n","","","0.71073","MoKα","","0.1099","0.0948","","","0.2384","0.2529","","","","","","1.048","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508268","32.2759","0.0004","25.4517","0.0003","13.9332","0.0002","90","","110.053","0.0008","90","","10751.9","0.2","193","1","193","1","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C58 Cr6 K2 N6 O70 Si W12 -","- C58 Cr6 K2 N6 O70 Si W12 -","- C232 Cr24 K8 N24 O280 Si4 W48 -","4","0.5","","Eguchi, Ryo; Uchida, Sayaka; Mizuno, Noritaka","Highly Selective Sorption and Separation of CO2from a Gas Mixture of CO2and CH4at Room Temperature by a Zeolitic Organic‒Inorganic Ionic Crystal and Investigation of the Interaction with CO2","The Journal of Physical Chemistry C","2012","116","30","16105","","10.1021/jp305890s","","","0.71069","MoKα","","","0.0612","","","","0.1873","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1508526","5.77","0.0005","5.3158","0.0005","20.0297","0.0017","90","","94.956","0.001","90","","612.06","0.09","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C3 H7 O5 P -","- C3 H7 O5 P -","- C12 H28 O20 P4 -","4","1","","Blanchard, John W.; Groy, Thomas L.; Yarger, Jeffery L.; Holland, Gregory P.","Investigating Hydrogen-Bonded Phosphonic Acids with Proton Ultrafast MAS NMR and DFT Calculations","The Journal of Physical Chemistry C","2012","116","35","18824","","10.1021/jp305229s","","","0.71073","MoKα","","0.0325","0.0313","","","0.0849","0.0861","","","","","","1.086","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508527","5.40134","0.00004","8.6917","0.00004","14.09262","0.00009","90","","112.636","","90","","610.638","0.007","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.6 O7 Si2 Y1.4 -","- La1.4 O7 Si2 Y0.6 -","- La5.6 O28 Si8 Y2.4 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41243","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508528","5.381678","0.000015","8.60257","0.00002","14.03235","0.00004","90","","113.212","0.0002","90","","597.06","0.003","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.6 O7 Si2 Y1.4 -","- La O7 Si2 Y -","- La4 O28 Si8 Y4 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41326","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508529","5.379664","0.00001","8.581892","0.000018","14.03969","0.00002","90","","113.369","0.0001","90","","595.01","0.0019","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.9 O7 Si2 Y1.1 -","- La0.9 O7 Si2 Y1.1 -","- La3.6 O28 Si8 Y4.4 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41336","","","0.0208","0.0208","","0.0227","0.0227","","","","1.65","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508530","5.37478","0.00004","8.54709","0.00004","14.0561","0.00009","90","","113.637","","90","","591.545","0.006","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- La0.6 O7 Si2 Y1.4 -","- La0.82 O7 Si2 Y1.18 -","- La3.28 O28 Si8 Y4.72 -","4","1","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41326","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508531","13.74372","0.00004","5.02936","0.00004","8.20701","0.00009","90","","90","","90","","567.286","0.008","293","","293","","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- La0.2 O7 Si2 Y1.8 -","- La0.2 O7 Si2 Y1.8 -","- La0.8 O28 Si8 Y7.2 -","4","0.5","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41243","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508532","13.70483","0.00004","5.02519","0.00004","8.17844","0.00009","90","","90","","90","","563.244","0.008","293","","293","","","","","","","","","4","P n a m","-P 2c 2n","62","","","","- La0.2 O7 Si2 Y1.8 -","- La0.1 O7 Si2 Y1.9 -","- La0.4 O28 Si8 Y7.6 -","4","0.5","","Fernández-Carrión, A. J.; Allix, M.; Florian, P.; Suchomel, M. R.; Becerro, A. I.","Revealing Structural Detail in the High Temperature La2Si2O7‒Y2Si2O7Phase Diagram by Synchrotron Powder Diffraction and Nuclear Magnetic Resonance Spectroscopy","The Journal of Physical Chemistry C","2012","116","40","21523","","10.1021/jp305777m","powder diffraction","x-ray","0.41243","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1508533","5.8387","0.0004","5.8387","0.0004","5.8387","0.0004","90","","90","","90","","199.04","0.02","100","2","100","2","","","","","","","synthesis as described","3","P -4 3 m","P -4 2 3","215","","","","- B4 H16 Zr -","- B4 H16 Zr -","- B4 H16 Zr -","1","0.0416667","","Rude, Line H.; Corno, Marta; Ugliengo, Piero; Baricco, Marcello; Lee, Young-Su; Cho, Young Whan; Besenbacher, Flemming; Overgaard, Jacob; Jensen, Torben R.","Synthesis and Structural Investigation of Zr(BH4)4","The Journal of Physical Chemistry C","2012","116","38","20239","","10.1021/jp306665a","","x-ray","0.71073","MoKα","","0.0154","0.0154","","","0.0296","0.0296","","","","","","1.176","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508534","9.4067","0.0012","10.9795","0.0014","15.662","0.002","86.97","0.002","85.99","0.002","88.859","0.002","1611.2","0.4","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C38 H44 O4 -","- C38 H44 O4 -","- C76 H88 O8 -","2","1","","Luo, Xiaoliang; Zhao, Weijun; Shi, Junqing; Li, Cuihong; Liu, Zhengping; Bo, Zhishan; Dong, Yong Qiang; Tang, Ben Zhong","Reversible Switching Emissions of Tetraphenylethene Derivatives among Multiple Colors with Solvent Vapor, Mechanical, and Thermal Stimuli","The Journal of Physical Chemistry C","2012","116","41","21967","","10.1021/jp306908u","","","0.71073","MoKα","","0.0644","0.0474","","","0.1091","0.1188","","","","","","1.049","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508535","9.5229","0.0009","12.0451","0.0013","32.149","0.003","90","","99.557","0.003","90","","3636.4","0.6","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C42 H52 O4 -","- C42 H52 O4 -","- C168 H208 O16 -","4","1","","Luo, Xiaoliang; Zhao, Weijun; Shi, Junqing; Li, Cuihong; Liu, Zhengping; Bo, Zhishan; Dong, Yong Qiang; Tang, Ben Zhong","Reversible Switching Emissions of Tetraphenylethene Derivatives among Multiple Colors with Solvent Vapor, Mechanical, and Thermal Stimuli","The Journal of Physical Chemistry C","2012","116","41","21967","","10.1021/jp306908u","","","0.71073","MoKα","","0.0632","0.0448","","","0.0999","0.1102","","","","","","1.031","","","","has coordinates,has disorder","301775","2025-08-18","14:03:05",""
"1508536","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.; Joy, Jimmy; Rajagopal, Shinaj K.; Nagarajan, Kalaivanan; Hariharan, Mahesh","DNA-Enforced Conformational Restriction of an Atropisomer","The Journal of Physical Chemistry C","2012","116","42","22631","","10.1021/jp308260a","","","1.54178","CuKα","","0.0661","0.0549","","","0.1506","0.1571","","","","","","1.074","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1508537","7.2802","0.0009","19.228","0.003","22.545","0.003","112.045","0.002","90.085","0.003","94.351","0.002","2915.2","0.7","293.1","","293.1","","","","","","","","","4","P -1","-P 1","2","","perylene 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane","","- C84 H36 F8 N8 -","- C84 H36 F8 N8 -","- C168 H72 F16 N16 -","2","1","","Tsutsumi, Jun’ya; Matsui, Hiroyuki; Yamada, Toshikazu; Kumai, Reiji; Hasegawa, Tatsuo","Generation and Diffusion of Photocarriers in Molecular Donor–Acceptor Systems: Dependence on Charge-Transfer Gap Energy","The Journal of Physical Chemistry C","2012","116","45","23957","","10.1021/jp308720d","","","0.6885","synchrotron","","","0.0532","","","","0.0582","","","","","","1.133","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508538","6.7481","0.0012","21.891","0.003","8.1279","0.0011","90","","100.229","0.011","90","","1181.6","0.3","293.1","","293.1","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","3,3',5,5'-tetramethylbenzidine 7,7,8,8-tetracyanoquinodimethnae","","- C28 H24 N6 -","- C28 H24 N6 -","- C56 H48 N12 -","2","0.5","","Tsutsumi, Jun’ya; Matsui, Hiroyuki; Yamada, Toshikazu; Kumai, Reiji; Hasegawa, Tatsuo","Generation and Diffusion of Photocarriers in Molecular Donor–Acceptor Systems: Dependence on Charge-Transfer Gap Energy","The Journal of Physical Chemistry C","2012","116","45","23957","","10.1021/jp308720d","","","1","synchrotron","","","0.0434","","","","0.0493","","","","","","1.047","","","","has coordinates","301775","2025-08-18","14:03:05",""
"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","301775","2025-08-18","14:03:06",""
"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","301775","2025-08-18","14:03:06",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:40",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:41",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:42",""
"1513377","14.766","0.0017","14.766","0.0017","17.858","0.004","90","","90","","120","","3372","0.9","293","2","293","2","","","","","","","","3","P 63/m","-P 6c","176","","","","- C28 H20 O4 -","- C28 H20 O4 -","- C168 H120 O24 -","6","0.5","","Surov, Oleg V.; Voronova, Marina I.; Barannikov, Vladimir P.; Shaposhnikov, Gennady P.","Structural Features and Thermal Stability of 25,26,27,28-Tetrahydroxycalix[4]arene Molecular Complexes with Solvents","The Journal of Physical Chemistry C","2014","118","1","338","","10.1021/jp409003f","","","0.71073","MoKα","","0.0789","0.0569","","","0.1553","0.1637","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513378","11.1947","0.0006","5.6858","0.0003","23.9486","0.0016","90","","101.642","0.006","90","","1492.99","0.15","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C32 H28 N2 O6 S4 -","- C32 H28 N2 O6 S4 -","- C64 H56 N4 O12 S8 -","2","0.5","","Salammal, Shabi Thankaraj; Balandier, Jean-Yves; Arlin, Jean-Baptiste; Olivier, Yoann; Lemaur, Vincent; Wang, Linjun; Beljonne, David; Cornil, Jérôme; Kennedy, Alan Robert; Geerts, Yves Henri; Chattopadhyay, Basab","Polymorphism in Bulk and Thin Films: The Curious Case of Dithiophene-DPP(Boc)-Dithiophene","The Journal of Physical Chemistry C","2014","118","1","657","","10.1021/jp410824u","","","0.71073","MoKα","","0.1186","0.0592","","","0.0831","0.1001","","","","","","1.024","","","","has coordinates","301776","2025-08-18","14:47:43",""
"1513379","34.5079","0.0008","19.159","0.0004","23.9838","0.0005","90","","128.019","0.001","90","","12491.9","0.5","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C43 H34 Cl N6 O29 Tb4 -","- C43 H34 Cl N6 O29 Tb4 -","- C344 H272 Cl8 N48 O232 Tb32 -","8","1","","Zhou, Jing-Min; Shi, Wei; Li, Hui-Min; Li, Han; Cheng, Peng","Experimental Studies and Mechanism Analysis of High-Sensitivity Luminescent Sensing of Pollutional Small Molecules and Ions in Ln4O4Cluster Based Microporous Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2014","118","1","416","","10.1021/jp4097502","","","0.71073","MoKα","","0.0385","0.0315","","","0.0741","0.0792","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513380","34.5583","0.0008","19.0573","0.0003","23.688","0.0004","90","","128.188","0.001","90","","12261.9","0.4","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C43 H34 Cl Gd4 N6 O29 -","- C43 H34 Cl Gd4 N6 O29 -","- C344 H272 Cl8 Gd32 N48 O232 -","8","1","","Zhou, Jing-Min; Shi, Wei; Li, Hui-Min; Li, Han; Cheng, Peng","Experimental Studies and Mechanism Analysis of High-Sensitivity Luminescent Sensing of Pollutional Small Molecules and Ions in Ln4O4Cluster Based Microporous Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2014","118","1","416","","10.1021/jp4097502","","","0.71073","MoKα","","0.0371","0.0324","","","0.0753","0.0781","","","","","","1.046","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513806","12.4443","0.0006","12.4443","0.0006","13.0384","0.0006","90","","90","","120","","1748.62","0.14","293","","293","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C8 H24 O12 Si8 -","- C8 H24 O12 Si8 -","- C24 H72 O36 Si24 -","3","0.166667","","Jalarvo, Niina; Gourdon, Olivier; Ehlers, Georg; Tyagi, Madhusudan; Kumar, Sanat K.; Dobbs, Kerwin D.; Smalley, Robert J.; Guise, William E.; Ramirez-Cuesta, Anibal; Wildgruber, Christoph; Crawford, Michael K.","Structure and Dynamics of Octamethyl-POSS Nanoparticles","The Journal of Physical Chemistry C","2014","118","10","5579","","10.1021/jp412228r","powder diffraction","neutron","","","","","","","","","","","","","","","","","","","has coordinates","301776","2025-08-18","14:47:44",""
"1513807","12.3948","0.0006","12.3948","0.0006","12.8871","0.0006","90","","90","","120","","1714.61","0.14","293","","293","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C8 H24 O12 Si8 -","- C8 H24 O12 Si8 -","- C24 H72 O36 Si24 -","3","0.166667","","Jalarvo, Niina; Gourdon, Olivier; Ehlers, Georg; Tyagi, Madhusudan; Kumar, Sanat K.; Dobbs, Kerwin D.; Smalley, Robert J.; Guise, William E.; Ramirez-Cuesta, Anibal; Wildgruber, Christoph; Crawford, Michael K.","Structure and Dynamics of Octamethyl-POSS Nanoparticles","The Journal of Physical Chemistry C","2014","118","10","5579","","10.1021/jp412228r","powder diffraction","neutron","","","","","","","","","","","","","","","","","","","has coordinates","301776","2025-08-18","14:47:44",""
"1513808","12.4109","0.00007","12.4109","0.00007","12.99059","0.00011","90","","90","","120","","1732.87","0.02","293","","293","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C8 H24 O12 Si8 -","- C8 H24 O12 Si8 -","- C24 H72 O36 Si24 -","3","0.166667","","Jalarvo, Niina; Gourdon, Olivier; Ehlers, Georg; Tyagi, Madhusudan; Kumar, Sanat K.; Dobbs, Kerwin D.; Smalley, Robert J.; Guise, William E.; Ramirez-Cuesta, Anibal; Wildgruber, Christoph; Crawford, Michael K.","Structure and Dynamics of Octamethyl-POSS Nanoparticles","The Journal of Physical Chemistry C","2014","118","10","5579","","10.1021/jp412228r","powder diffraction","neutron","","","","","","","","","","","","","","","","","","","has coordinates","301776","2025-08-18","14:47:44",""
"1513809","12.3959","0.0005","12.3959","0.0005","12.9208","0.0005","90","","90","","120","","1719.4","0.12","293","","293","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C8 H24 O12 Si8 -","- C8 H24 O12 Si8 -","- C24 H72 O36 Si24 -","3","0.166667","","Jalarvo, Niina; Gourdon, Olivier; Ehlers, Georg; Tyagi, Madhusudan; Kumar, Sanat K.; Dobbs, Kerwin D.; Smalley, Robert J.; Guise, William E.; Ramirez-Cuesta, Anibal; Wildgruber, Christoph; Crawford, Michael K.","Structure and Dynamics of Octamethyl-POSS Nanoparticles","The Journal of Physical Chemistry C","2014","118","10","5579","","10.1021/jp412228r","powder diffraction","neutron","","","","","","","","","","","","","","","","","","","has coordinates","301776","2025-08-18","14:47:44",""
"1513810","12.5077","0.0007","12.5077","0.0007","13.0995","0.0007","90","","90","","120","","1774.76","0.17","293","","293","","","","","","","","","4","R -3 :H","-R 3","148","","","","- C8 H24 O12 Si8 -","- C8 H24 O12 Si8 -","- C24 H72 O36 Si24 -","3","0.166667","","Jalarvo, Niina; Gourdon, Olivier; Ehlers, Georg; Tyagi, Madhusudan; Kumar, Sanat K.; Dobbs, Kerwin D.; Smalley, Robert J.; Guise, William E.; Ramirez-Cuesta, Anibal; Wildgruber, Christoph; Crawford, Michael K.","Structure and Dynamics of Octamethyl-POSS Nanoparticles","The Journal of Physical Chemistry C","2014","118","10","5579","","10.1021/jp412228r","powder diffraction","neutron","","","","","","","","","","","","","","","","","","","has coordinates","301776","2025-08-18","14:47:44",""
"1514183","10.1307","0.0009","9.1486","0.001","10.6002","0.0011","90","","106.526","0.009","90","","941.86","0.17","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C6 Al K O5 Si2 -","- C6 Al K0.99 O5 Si2 -","- C24 Al4 K3.96 O20 Si8 -","4","1","","Bellettato, Michela; Bonoldi, Lucia; Cruciani, Giuseppe; Flego, Cristina; Guidetti, Stefania; Millini, Roberto; Montanari, Erica; Parker, Wallace O’Neil; Zanardi, Stefano","Flexible Structure of a Thermally Stable Hybrid Aluminosilicate Built with Only the Three-Ring Unit","The Journal of Physical Chemistry C","2014","118","14","7458","","10.1021/jp5005133","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514184","10.831","0.0003","10.4782","0.0004","10.6059","0.0004","90","","109.924","0.002","90","","1131.61","0.07","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C6 Al K0.883 O7.255 Si2 -","- C6 Al K0.89 O7.26 Si2 -","- C24 Al4 K3.56 O29.04 Si8 -","4","1","","Bellettato, Michela; Bonoldi, Lucia; Cruciani, Giuseppe; Flego, Cristina; Guidetti, Stefania; Millini, Roberto; Montanari, Erica; Parker, Wallace O’Neil; Zanardi, Stefano","Flexible Structure of a Thermally Stable Hybrid Aluminosilicate Built with Only the Three-Ring Unit","The Journal of Physical Chemistry C","2014","118","14","7458","","10.1021/jp5005133","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514242","6.0001","0.0002","11.0822","0.0004","7.5504","0.0002","90","","94.0457","0.0016","90","","500.81","0.03","110","","110","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","HDCTA","","- C4 H N5 -","- C4 H N5 -","- C16 H4 N20 -","4","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0499","0.0422","","","0.1104","0.1144","","","","","","1.08","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514243","7.3027","0.0002","12.0514","0.0003","13.4782","0.0003","78.9079","0.0013","84.1793","0.0016","73.2896","0.0013","1113.53","0.05","110","","110","","","","","","","","","5","P -1","-P 1","2","","(G1)1-LiDCTA","","- C16 H20 Li2 N10 O4 -","- C16 H20 Li2 N10 O4 -","- C32 H40 Li4 N20 O8 -","2","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","1.54178","CuKα","","0.0431","0.0398","","","0.107","0.1101","","","","","","1.025","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514244","9.1877","0.0002","9.2708","0.0002","9.6723","0.0002","104.991","0.0012","111.404","0.0012","103.684","0.0013","688.94","0.03","110","","110","","","","","","","","","5","P -1","-P 1","2","","(G2)1-LiDCTA","","- C20 H28 Li2 N10 O6 -","- C20 H28 Li2 N10 O6 -","- C20 H28 Li2 N10 O6 -","1","0.5","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0797","0.0453","","","0.1088","0.1237","","","","","","1.03","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514245","6.327","0.002","7.943","0.003","14.558","0.007","90","","90","","90","","731.6","0.5","110","","110","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","HTDI","","- C6 H F3 N4 -","- C6 H F3 N4 -","- C24 H4 F12 N16 -","4","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0376","0.0326","","","0.0794","0.0817","","","","","","1.075","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514246","8.5394","0.0002","9.0672","0.0002","12.4686","0.0003","84.359","0.001","84.592","0.001","86.347","0.001","955.03","0.04","110","2","110","2","","","","","","","","6","P -1","-P 1","2","DM730","","","- C14 H20 F3 Li N4 O4 -","- C14 H20 F3 Li N4 O4 -","- C28 H40 F6 Li2 N8 O8 -","2","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.049","0.0386","","","0.107","0.1145","","","","","","1.039","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514247","15.741","0.004","16.454","0.005","18.665","0.006","90","","90","","90","","4834","2","198","","198","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","(G2)2-LiTDI","","- C18 H28 F3 Li N4 O6 -","- C18 H28 F3 Li N4 O6 -","- C144 H224 F24 Li8 N32 O48 -","8","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.11","0.0785","","","0.2137","0.2423","","","","","","1.055","","","","has coordinates,has disorder","301776","2025-08-18","14:47:46",""
"1514248","7.2884","0.0015","14.667","0.004","17.635","0.004","90","","108.341","0.006","90","","1789.4","0.7","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(G3)1-LiTDI","","- C14 H18 F3 Li N4 O4 -","- C14 H18 F3 Li N4 O4 -","- C56 H72 F12 Li4 N16 O16 -","4","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0791","0.0468","","","0.1102","0.1244","","","","","","1.016","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514249","8.521","0.003","8.659","0.003","10.512","0.003","100.382","0.015","101.817","0.015","113.835","0.012","663.8","0.4","110","","110","","","","","","","","","5","P -1","-P 1","2","","(AN)2-LiTDI","","- C20 H12 F6 Li2 N12 -","- C20 H12 F6 Li2 N12 -","- C20 H12 F6 Li2 N12 -","1","0.5","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0833","0.0522","","","0.1382","0.1543","","","","","","1.038","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514250","8.128","0.002","8.606","0.002","8.614","0.002","73.415","0.016","85.388","0.011","88.509","0.012","575.6","0.2","110","","110","","","","","","","","","6","P -1","-P 1","2","","(THF)1-LiTDI","","- C10 H8 F3 Li N4 O -","- C10 H8 F3 Li N4 O -","- C20 H16 F6 Li2 N8 O2 -","2","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0679","0.0417","","","0.098","0.1103","","","","","","1.078","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514251","11.582","0.004","8.604","0.003","14.248","0.005","90","","125.08","0.009","90","","1161.9","0.7","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(EC)1-LiTDI","","- C9 H4 F3 Li N4 O3 -","- C9 H4 F3 Li N4 O3 -","- C36 H16 F12 Li4 N16 O12 -","4","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0794","0.043","","","0.0983","0.1119","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514252","9.2612","0.0015","14.667","0.003","11.5933","0.0019","90","","127.825","0.006","90","","1243.9","0.4","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(PC)1-LiTDI","","- C10 H6 F3 Li N4 O3 -","- C10 H6 F3 Li N4 O3 -","- C40 H24 F12 Li4 N16 O12 -","4","1","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.1225","0.059","","","0.1383","0.1861","","","","","","1.028","","","","has coordinates,has disorder","301776","2025-08-18","14:47:46",""
"1514253","15.114","0.005","8.782","0.003","15.345","0.005","90","","95.378","0.015","90","","2027.8","1.2","110","","110","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","(DMC)1-(LiTDI)2","","- C15 H6 F6 Li2 N8 O3 -","- C15 H6 F6 Li2 N8 O3 -","- C60 H24 F24 Li8 N32 O12 -","4","0.5","","McOwen, Dennis W.; Delp, Samuel A.; Paillard, Elie; Herriot, Cristelle; Han, Sang-Don; Boyle, Paul D.; Sommer, Roger D.; Henderson, Wesley A.","Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI","The Journal of Physical Chemistry C","2014","118","15","7781","","10.1021/jp412601x","","","0.71073","MoKα","","0.0715","0.0484","","","0.1209","0.1312","","","","","","1.042","","","","has coordinates,has disorder","301776","2025-08-18","14:47:46",""
"1514330","14.11","0.005","11.504","0.005","17.793","0.005","90","0.005","111.155","0.005","90","0.005","2693.5","1.7","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C33 H30 N2 O2 -","- C33 H30 N2 O2 -","- C132 H120 N8 O8 -","4","1","","Wang, Lianke; Shen, Yanfang; Zhu, Qiuju; Xu, Weinan; Yang, Mingdi; Zhou, Hongping; Wu, Jieying; Tian, Yupeng","Systematic Study and Imaging Application of Aggregation-Induced Emission of Ester-Isophorone Derivatives","The Journal of Physical Chemistry C","2014","118","16","8531","","10.1021/jp412279m","","","0.71069","MoKα","","0.0774","0.0529","","","0.1393","0.1583","","","","","","1.015","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514331","30.567","0.005","7.925","0.005","17.725","0.005","90","0.005","98.37","0.005","90","0.005","4248","3","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H24 N4 O2 -","- C23 H24 N4 O2 -","- C184 H192 N32 O16 -","8","1","","Wang, Lianke; Shen, Yanfang; Zhu, Qiuju; Xu, Weinan; Yang, Mingdi; Zhou, Hongping; Wu, Jieying; Tian, Yupeng","Systematic Study and Imaging Application of Aggregation-Induced Emission of Ester-Isophorone Derivatives","The Journal of Physical Chemistry C","2014","118","16","8531","","10.1021/jp412279m","","","0.71069","MoKα","","0.0907","0.0535","","","0.1518","0.1877","","","","","","1.049","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514332","7.516","0.005","8.738","0.005","16.992","0.005","98.617","0.005","97.284","0.005","97.346","0.005","1082.1","1","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H25 N3 O2 -","- C24 H25 N3 O2 -","- C48 H50 N6 O4 -","2","1","","Wang, Lianke; Shen, Yanfang; Zhu, Qiuju; Xu, Weinan; Yang, Mingdi; Zhou, Hongping; Wu, Jieying; Tian, Yupeng","Systematic Study and Imaging Application of Aggregation-Induced Emission of Ester-Isophorone Derivatives","The Journal of Physical Chemistry C","2014","118","16","8531","","10.1021/jp412279m","","","0.71069","MoKα","","0.0894","0.0632","","","0.1766","0.2021","","","","","","1.025","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514333","48.93","0.02","5.783","0.002","7.453","0.003","90","","90","","90","","2108.9","1.4","296","2","296","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C24 H25 N3 O2 -","- C24 H25 N3 O2 -","- C96 H100 N12 O8 -","4","1","","Wang, Lianke; Shen, Yanfang; Zhu, Qiuju; Xu, Weinan; Yang, Mingdi; Zhou, Hongping; Wu, Jieying; Tian, Yupeng","Systematic Study and Imaging Application of Aggregation-Induced Emission of Ester-Isophorone Derivatives","The Journal of Physical Chemistry C","2014","118","16","8531","","10.1021/jp412279m","","","0.71073","MoKα","","0.0798","0.0536","","","0.1486","0.1807","","","","","","0.852","","","","has coordinates","301776","2025-08-18","14:47:46",""
"1514905","9.1328","0.0006","9.0544","0.0005","39.49","0.004","90","","90","","90","","3265.5","0.4","293","2","293","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C12 H16 N4 O8 S Zn -","- C12 H16 N4 O8 S Zn -","- C96 H128 N32 O64 S8 Zn8 -","8","1","","Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S.","Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands","The Journal of Physical Chemistry C","2014","118","17","9217","","10.1021/jp5007395","","","0.71073","MoKα","","0.0782","0.0571","","","0.1038","0.1124","","","","","","1.103","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514906","6.8863","0.0009","10.0489","0.0009","12.7212","0.0013","90","","90.543","0.01","90","","880.26","0.17","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C12 H16 Cd N4 O8 S -","- C12 H16 Cd N4 O8 S -","- C24 H32 Cd2 N8 O16 S2 -","2","1","","Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S.","Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands","The Journal of Physical Chemistry C","2014","118","17","9217","","10.1021/jp5007395","","","0.71073","MoKα","","0.0678","0.0625","","","0.1454","0.1545","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514907","21.2322","0.0006","8.5552","0.0003","9.475","0.0003","90","","94.688","0.003","90","","1715.34","0.09","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 N6 O8 S Zn -","- C12 H18 N6 O8 S Zn -","- C48 H72 N24 O32 S4 Zn4 -","4","1","","Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S.","Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands","The Journal of Physical Chemistry C","2014","118","17","9217","","10.1021/jp5007395","","","0.71073","MoKα","","0.0464","0.0366","","","0.0859","0.0917","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514908","9.5591","0.001","21.864","0.002","8.5122","0.0008","90","","90","","90","","1779.1","0.3","293","2","293","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C12 H18 Cd N6 O8 S -","- C12 H18 Cd N6 O8 S -","- C48 H72 Cd4 N24 O32 S4 -","4","0.5","","Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S.","Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands","The Journal of Physical Chemistry C","2014","118","17","9217","","10.1021/jp5007395","","","0.71073","MoKα","","0.0876","0.0578","","","0.1158","0.1293","","","","","","1.028","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514909","7.9153","0.0002","10.9871","0.0003","21.5221","0.0005","90","","90","","90","","1871.7","0.08","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C12 H20 N6 O9 S Zn -","- C12 H20 N6 O9 S Zn -","- C48 H80 N24 O36 S4 Zn4 -","4","1","","Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S.","Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands","The Journal of Physical Chemistry C","2014","118","17","9217","","10.1021/jp5007395","","","0.71073","MoKα","","0.0392","0.0336","","","0.0723","0.0768","","","","","","1.062","","","","has coordinates","301776","2025-08-18","14:47:47",""
"1516032","10.6097","0.0011","10.6097","0.0011","32.495","0.007","90","","90","","90","","3657.8","1","296","2","296","2","","","","","","","","3","P 43 21 2","P 4nw 2abw","96","AN2TPAN","2,2'-((phenylazanediyl)bis(4,1-phenylene))bis(3,3-diphenylacrylonitrile)","","- C48 H33 N3 -","- C48 H33 N3 -","- C192 H132 N12 -","4","0.5","","Gong, Yongyang; Zhang, Yiren; Yuan, Wang Zhang; Sun, Jing Zhi; Zhang, Yongming","D–A Solid Emitter with Crowded and Remarkably Twisted Conformations Exhibiting Multifunctionality and Multicolor Mechanochromism","The Journal of Physical Chemistry C","2014","118","20","10998","","10.1021/jp500556p","","","0.71073","MoKα","","0.0903","0.0414","","","0.0842","0.1023","","","","","","1.01","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516120","4.97456","0.00029","7.9607","0.0004","10.2456","0.0005","90","","115.166","0.0022","90","","367.22","0.03","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- B H6 N2 Na -","- B H6 N2 Na -","- B4 H24 N8 Na4 -","4","1","","Chua, Yong Shen; Pei, Qijun; Ju, Xiaohua; Zhou, Wei; Udovic, Terrence J.; Wu, Guotao; Xiong, Zhitao; Chen, Ping; Wu, Hui","Alkali Metal Hydride Modification on Hydrazine Borane for Improved Dehydrogenation","The Journal of Physical Chemistry C","2014","118","21","11244","","10.1021/jp502144u","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","0.16034","","4.59","","","","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516287","25.8247","0.0004","25.8247","0.0004","25.8247","0.0004","90","","90","","90","","17222.9","0.5","280","2","280","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0899","0.0315","","","0.0855","0.1221","","","","","","1.115","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516288","25.773","0.0008","25.773","0.0008","25.773","0.0008","90","","90","","90","","17119.7","0.9","440","2","440","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0841","0.0328","","","0.0907","0.1786","","","","","","1.15","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516289","25.8825","0.0003","25.8825","0.0003","25.8825","0.0003","90","","90","","90","","17338.8","0.3","120","2","120","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0699","0.0405","","","0.1409","0.1834","","","","","","1.32","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516290","25.755","0.001","25.755","0.001","25.755","0.001","90","","90","","90","","17083.8","1.1","480","2","480","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0919","0.031","","","0.0926","0.1872","","","","","","1.158","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516291","25.8323","0.0003","25.8323","0.0003","25.8323","0.0003","90","","90","","90","","17238.1","0.3","260","2","260","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0908","0.0334","","","0.1044","0.1684","","","","","","1.061","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516292","25.7555","0.0008","25.7555","0.0008","25.7555","0.0008","90","","90","","90","","17084.8","0.9","500","2","500","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.1026","0.0346","","","0.1033","0.1948","","","","","","1.191","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516293","25.8604","0.0004","25.8604","0.0004","25.8604","0.0004","90","","90","","90","","17294.4","0.5","180","2","180","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0739","0.0297","","","0.1021","0.1525","","","","","","1.022","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516294","25.8643","0.0004","25.8643","0.0004","25.8643","0.0004","90","","90","","90","","17302.2","0.5","160","2","160","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0686","0.033","","","0.1104","0.1539","","","","","","1.064","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516295","25.8164","0.0008","25.8164","0.0008","25.8164","0.0008","90","","90","","90","","17206.3","0.9","300","2","300","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0707","0.0314","","","0.089","0.1601","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516296","25.7874","0.0007","25.7874","0.0007","25.7874","0.0007","90","","90","","90","","17148.4","0.8","400","2","400","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0788","0.0309","","","0.0885","0.1711","","","","","","1.132","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516297","25.8751","0.0008","25.8751","0.0008","25.8751","0.0008","90","","90","","90","","17323.9","0.9","140","2","140","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0671","0.0361","","","0.1254","0.1634","","","","","","1.133","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516298","25.8104","0.0005","25.8104","0.0005","25.8104","0.0005","90","","90","","90","","17194.3","0.6","320","2","320","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0667","0.0313","","","0.0841","0.1554","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516299","25.8919","0.0004","25.8919","0.0004","25.8919","0.0004","90","","90","","90","","17357.7","0.5","100","2","100","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0758","0.0488","","","0.1875","0.2223","","","","","","1.09","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516300","25.803","0.0005","25.803","0.0005","25.803","0.0005","90","","90","","90","","17179.5","0.6","340","2","340","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0708","0.0313","","","0.0841","0.1599","","","","","","1.101","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516301","25.8449","0.0004","25.8449","0.0004","25.8449","0.0004","90","","90","","90","","17263.3","0.5","220","2","220","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0792","0.0297","","","0.1042","0.1569","","","","","","1.012","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516302","25.8503","0.0005","25.8503","0.0005","25.8503","0.0005","90","","90","","90","","17274.2","0.6","200","2","200","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0541","0.0314","","","0.1023","0.1436","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516303","25.8382","0.0005","25.8382","0.0005","25.8382","0.0005","90","","90","","90","","17249.9","0.6","240","2","240","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0821","0.0311","","","0.1023","0.1591","","","","","","1.019","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516304","25.7677","0.0011","25.7677","0.0011","25.7677","0.0011","90","","90","","90","","17109.1","1.3","460","2","460","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.1522","0.069","","","0.1355","0.2518","","","","","","1.199","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516305","25.7984","0.0006","25.7984","0.0006","25.7984","0.0006","90","","90","","90","","17170.3","0.7","360","2","360","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0704","0.0326","","","0.0874","0.1604","","","","","","1.087","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516306","25.7783","0.0005","25.7783","0.0005","25.7783","0.0005","90","","90","","90","","17130.2","0.6","420","2","420","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.085","0.036","","","0.0957","0.1774","","","","","","1.149","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516307","25.7894","0.0005","25.7894","0.0005","25.7894","0.0005","90","","90","","90","","17152.4","0.6","380","2","380","2","","","","","","","synthesis as described","4","F m -3 m","-F 4 2 3","225","","","","- C24 H12 O13 Zn4 -","- C24 H12 O13 Zn4 -","- C192 H96 O104 Zn32 -","8","0.0416667","","Lock, Nina; Wu, Yue; Christensen, Mogens; Cameron, Lisa J.; Peterson, Vanessa K.; Bridgeman, Adam J.; Kepert, Cameron J.; Iversen, Bo B.","Elucidating Negative Thermal Expansion in MOF-5","The Journal of Physical Chemistry C","2010","114","39","16181","","10.1021/jp103212z","","x-ray","0.71073","MoKα","","0.0782","0.0321","","","0.0853","0.1688","","","","","","1.138","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516308","9.1454","0.0004","9.1454","0.0004","13.3651","0.0008","90","","90","","90","","1117.83","0.1","150","2","150","2","","","","","","","","6","I 4/m","-I 4","87","","","","- C7 H14 F N O20 Si10 -","- C7 F N O20 Si10 -","- C14 F2 N2 O40 Si20 -","2","0.125","","Amri, Mahrez; Clarkson, Guy J.; Walton, Richard I.","Anisotropic Thermal Expansion of SiO2and AlPO4Clathrasils with the AST-Type Structure","The Journal of Physical Chemistry C","2010","114","14","6726","","10.1021/jp100368e","","","0.71073","MoKα","","0.0416","0.035","","","0.0916","0.0938","","","","","","1.118","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516309","9.1827","0.0004","9.1827","0.0004","13.3572","0.0009","90","","90","","90","","1126.31","0.1","350","2","350","2","","","","","","","","6","I 4/m","-I 4","87","","","","- C7 H14 F N O20 Si10 -","- C7 F N O20 Si10 -","- C14 F2 N2 O40 Si20 -","2","0.125","","Amri, Mahrez; Clarkson, Guy J.; Walton, Richard I.","Anisotropic Thermal Expansion of SiO2and AlPO4Clathrasils with the AST-Type Structure","The Journal of Physical Chemistry C","2010","114","14","6726","","10.1021/jp100368e","","","0.71073","MoKα","","0.0409","0.0353","","","0.0866","0.0885","","","","","","1.188","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516310","9.1666","0.0004","9.1666","0.0004","13.3662","0.0008","90","","90","","90","","1123.12","0.1","250","2","250","2","","","","","","","","6","I 4/m","-I 4","87","","","","- C7 H14 F N O20 Si10 -","- C7 F N O20 Si10 -","- C14 F2 N2 O40 Si20 -","2","0.125","","Amri, Mahrez; Clarkson, Guy J.; Walton, Richard I.","Anisotropic Thermal Expansion of SiO2and AlPO4Clathrasils with the AST-Type Structure","The Journal of Physical Chemistry C","2010","114","14","6726","","10.1021/jp100368e","","","0.71073","MoKα","","0.0419","0.035","","","0.0886","0.091","","","","","","1.135","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516311","9.154","0.0004","9.154","0.0004","13.3636","0.0008","90","","90","","90","","1119.81","0.1","200","2","200","2","","","","","","","","6","I 4/m","-I 4","87","","","","- C7 H14 F N O20 Si10 -","- C7 F N O20 Si10 -","- C14 F2 N2 O40 Si20 -","2","0.125","","Amri, Mahrez; Clarkson, Guy J.; Walton, Richard I.","Anisotropic Thermal Expansion of SiO2and AlPO4Clathrasils with the AST-Type Structure","The Journal of Physical Chemistry C","2010","114","14","6726","","10.1021/jp100368e","","","0.71073","MoKα","","0.0417","0.0335","","","0.0888","0.0914","","","","","","1.153","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516312","9.1379","0.0004","9.1379","0.0004","13.3657","0.0008","90","","90","","90","","1116.05","0.1","100","2","100","2","","","","","","","","6","I 4/m","-I 4","87","","","","- C7 H14 F N O20 Si10 -","- C7 F N O20 Si10 -","- C14 F2 N2 O40 Si20 -","2","0.125","","Amri, Mahrez; Clarkson, Guy J.; Walton, Richard I.","Anisotropic Thermal Expansion of SiO2and AlPO4Clathrasils with the AST-Type Structure","The Journal of Physical Chemistry C","2010","114","14","6726","","10.1021/jp100368e","","","0.71073","MoKα","","0.0443","0.0355","","","0.0934","0.0966","","","","","","1.13","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516313","9.1695","0.0018","9.1695","0.0018","13.344","0.011","90","","90","","90","","1122","1","296","2","296","2","","","","","","","","6","I 4/m","-I 4","87","","","","- C7 H14 F N O20 Si10 -","- C7 F N O20 Si10 -","- C14 F2 N2 O40 Si20 -","2","0.125","","Amri, Mahrez; Clarkson, Guy J.; Walton, Richard I.","Anisotropic Thermal Expansion of SiO2and AlPO4Clathrasils with the AST-Type Structure","The Journal of Physical Chemistry C","2010","114","14","6726","","10.1021/jp100368e","","","0.71073","MoKα","","0.0406","0.0342","","","0.0855","0.0871","","","","","","1.176","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516322","8.2225","0.0003","15.7819","0.0007","13.9342","0.0005","90","","94.669","0.004","90","","1802.19","0.12","293","2","293","2","","","","","","","synthesis as described","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 B F2 I O3 -","- C20 H14 B F2 I O3 -","- C80 H56 B4 F8 I4 O12 -","4","1","","D’Aléo, Anthony; Heresanu, Vasile; Giorgi, Michel; Le Guennic, Boris; Jacquemin, Denis; Fages, Frédéric","NIR Emission in Borondifluoride Complexes of 2′-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring","The Journal of Physical Chemistry C","2014","118","22","11906","","10.1021/jp5041597","","x-ray","0.71073","MoKα","","0.1028","0.0389","","","0.091","0.1072","","","","","","0.964","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516323","7.0724","0.0002","13.4708","0.0003","18.7873","0.0006","90","","92.283","0.001","90","","1788.46","0.09","293","2","293","2","","","","","","","synthesis as described","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H17 B F2 O3 -","- C22 H17 B F2 O3 -","- C88 H68 B4 F8 O12 -","4","1","","D’Aléo, Anthony; Heresanu, Vasile; Giorgi, Michel; Le Guennic, Boris; Jacquemin, Denis; Fages, Frédéric","NIR Emission in Borondifluoride Complexes of 2′-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring","The Journal of Physical Chemistry C","2014","118","22","11906","","10.1021/jp5041597","","x-ray","0.71073","MoKα","","0.1104","0.0586","","","0.1477","0.1802","","","","","","1.081","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516324","7.4641","0.0001","17.7664","0.0004","14.5841","0.0003","90","","101.072","0.001","90","","1898","0.06","293","2","293","2","","","","","","","synthesis as described","6","P 1 21/n 1","-P 2yn","14","","","","- C20 H13 B Br2 F2 O3 -","- C20 H13 B Br2 F2 O3 -","- C80 H52 B4 Br8 F8 O12 -","4","1","","D’Aléo, Anthony; Heresanu, Vasile; Giorgi, Michel; Le Guennic, Boris; Jacquemin, Denis; Fages, Frédéric","NIR Emission in Borondifluoride Complexes of 2′-Hydroxychalcone Derivatives Containing an Acetonaphthone Ring","The Journal of Physical Chemistry C","2014","118","22","11906","","10.1021/jp5041597","","x-ray","0.71073","MoKα","","0.0743","0.0517","","","0.0992","0.1086","","","","","","1.155","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516419","6.844","0.006","22.211","0.019","13.877","0.01","90","","90","","90","","2109","3","293.1","","","","","","","","","","","5","C m c a","-C 2ac 2","64","","","","- C24 H12 F6 O2 S2 -","- C24 H12 F6 O2 S2 -","- C96 H48 F24 O8 S8 -","4","","","Ie, Yutaka; Nitani, Masashi; Uemura, Takafumi; Tominari, Yukihiro; Takeya, Jun; Honsho, Yoshihito; Saeki, Akinori; Seki, Shu; Aso, Yoshio","Comprehensive Evaluation of Electron Mobility for a Trifluoroacetyl-Terminated Electronegative Conjugated Oligomer","The Journal of Physical Chemistry C","2009","113","39","17189","","10.1021/jp9077322","","","0.71075","MoKα","","","0.0405","","","","0.0754","","","","","","1.31","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516420","5.25","0.001","9.4591","0.0019","20.734","0.004","90","","90.7","0.03","90","","1029.6","0.3","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C30 H22 -","- C30 H22 -","- C60 H44 -","2","0.5","","He, Jiating; Xu, Bin; Chen, Feipeng; Xia, Haijian; Li, Kunpeng; Ye, Ling; Tian, Wenjing","Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene Derivatives: The Essential Role of Restricted Intramolecular Torsion","The Journal of Physical Chemistry C","2009","113","22","9892","","10.1021/jp900205k","","","0.71073","MoKα","","0.1268","0.0736","","","0.2221","0.246","","","","","","1.074","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516421","9.5989","0.0019","12.563","0.003","14.354","0.003","110.05","0.03","107.52","0.03","99.46","0.03","1479.8","0.8","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C38 H38 O2 -","- C38 H38 O2 -","- C76 H76 O4 -","2","1","","He, Jiating; Xu, Bin; Chen, Feipeng; Xia, Haijian; Li, Kunpeng; Ye, Ling; Tian, Wenjing","Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene Derivatives: The Essential Role of Restricted Intramolecular Torsion","The Journal of Physical Chemistry C","2009","113","22","9892","","10.1021/jp900205k","","","0.71073","MoKα","","0.1582","0.067","","","0.1571","0.1941","","","","","","1.006","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516422","9.2404","0.0018","8.6917","0.0017","18.711","0.004","90","","97.04","0.03","90","","1491.4","0.5","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C38 H38 O2 -","- C76 H48 O4 -","- C76 H48 O4 -","1","0.25","","He, Jiating; Xu, Bin; Chen, Feipeng; Xia, Haijian; Li, Kunpeng; Ye, Ling; Tian, Wenjing","Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene Derivatives: The Essential Role of Restricted Intramolecular Torsion","The Journal of Physical Chemistry C","2009","113","22","9892","","10.1021/jp900205k","","","0.71073","MoKα","","0.1293","0.0882","","","0.281","0.3171","","","","","","1.108","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516423","6.9598","0.0014","8.8751","0.0018","10.465","0.002","101.5","0.03","99.17","0.03","105.19","0.03","595.8","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C32 H26 O2 -","- C32 H26 O2 -","- C32 H26 O2 -","1","0.5","","He, Jiating; Xu, Bin; Chen, Feipeng; Xia, Haijian; Li, Kunpeng; Ye, Ling; Tian, Wenjing","Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene Derivatives: The Essential Role of Restricted Intramolecular Torsion","The Journal of Physical Chemistry C","2009","113","22","9892","","10.1021/jp900205k","","","0.71073","MoKα","","0.14","0.062","","","0.1218","0.1477","","","","","","1.02","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516424","5.12981","0.00022","5.12981","","9.6191","0.0007","90","","90","","90","","253.13","0.02","","","","","","","","","","","","4","I -4 2 m","I -4 2","121","","","","- H4 Li2.79 Mg2.66 N4 -","- H4 Li2.79 Mg2.658 N4 -","- H8 Li5.58 Mg5.316 N8 -","2","0.125","","Weidner, Eveline; Dolci, Francesco; Hu, Jianjiang; Lohstroh, Wiebke; Hansen, Thomas; Bull, Daniel J.; Fichtner, Maximilian","Hydrogenation Reaction Pathway in Li2Mg(NH)2","The Journal of Physical Chemistry C","2009","113","35","15772","","10.1021/jp9034997","powder diffraction","x-ray","1.5405","Kα~1~","","","","","","","","0.17219","","1.67","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516425","38.898","0.003","6.1786","0.0005","19.3956","0.0018","90","","112.449","0.004","90","","4308.2","0.6","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C23 H33 N S -","- C23 H33 N S -","- C184 H264 N8 S8 -","8","1","","Bourque, Alex N.; Dufresne, Stéphane; Skene, W. G.","Thiophene-Phenyl Azomethines with Varying Rotational Barriers - Model Compounds for Examining Imine Fluorescence Deactivation","The Journal of Physical Chemistry C","2009","113","45","19677","","10.1021/jp907263p","","","1.54178","CuKα","","0.1471","0.0743","","","0.1743","0.2173","","","","","","0.985","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516426","36.842","0.004","14.498","0.002","24.607","0.004","90","","115.396","0.005","90","","11873","3","133.2","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C166 H64 N12 Ni2 -","- C166 H64 N12 Ni2 -","- C664 H256 N48 Ni8 -","4","0.5","","Nobukuni, Hirofumi; Tani, Fumito; Shimazaki, Yuichi; Naruta, Yoshinori; Ohkubo, Kei; Nakanishi, Tatsuaki; Kojima, Takahiko; Fukuzumi, Shunichi; Seki, Shu","Anisotropic High Electron Mobility and Photodynamics of a Self-Assembled Porphyrin Nanotube Including C60Molecules","The Journal of Physical Chemistry C","2009","113","45","19694","","10.1021/jp9076849","","","0.7107","MoKα","","","0.0767","","","","0.2024","","","","","","1.513","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516427","19.1697","0.0013","21.281","0.0015","9.166","0.0006","90","","90","","90","","3739.3","0.4","293","2","293","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","","","","- C21 H21 N Si -","- C21 H21 N Si -","- C168 H168 N8 Si8 -","8","1","","Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook","Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers","The Journal of Physical Chemistry C","2009","113","45","19686","","10.1021/jp907104j","","","0.71073","MoKα","","0.1979","0.0781","","","0.2189","0.334","","","","","","0.984","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516428","8.4321","0.0012","12.7787","0.0018","13.8467","0.0019","88.084","0.003","81.072","0.003","80.929","0.003","1455.4","0.4","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C38 H30 N2 Si -","- C38 H30 N2 Si -","- C76 H60 N4 Si2 -","2","1","","Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook","Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers","The Journal of Physical Chemistry C","2009","113","45","19686","","10.1021/jp907104j","","","0.71073","MoKα","","0.0951","0.0474","","","0.1117","0.1343","","","","","","1.005","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516429","15.3044","0.0013","20.9557","0.0017","14.1004","0.0012","90","","97.804","0.002","90","","4480.3","0.7","233","2","233","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C56 H36 Cl2 N3 Si -","- C56 H41 Cl2 N3 Si -","- C224 H164 Cl8 N12 Si4 -","4","1","","Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook","Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers","The Journal of Physical Chemistry C","2009","113","45","19686","","10.1021/jp907104j","","","0.71073","MoKα","","0.2881","0.0958","","","0.2405","0.3904","","","","","","0.929","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516430","8.2688","0.0014","13.798","0.002","23.516","0.004","79.314","0.004","80.893","0.004","81.98","0.004","2586.4","0.7","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C72 H48 N4 Si -","- C72 H48 N4 Si -","- C144 H96 N8 Si2 -","2","1","","Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook","Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers","The Journal of Physical Chemistry C","2009","113","45","19686","","10.1021/jp907104j","","","0.71073","MoKα","","0.1168","0.0506","","","0.1111","0.1433","","","","","","1.036","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516431","12.622","0.011","7.267","0.006","16.01","0.014","90","","110.752","0.015","90","","1373","2","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C36 H27 N Si -","- C36 H27 N Si -","- C72 H54 N2 Si2 -","2","1","","Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook","Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers","The Journal of Physical Chemistry C","2009","113","45","19686","","10.1021/jp907104j","","","0.71073","MoKα","","0.3351","0.1195","","","0.2594","0.3578","","","","","","0.837","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516432","17.632","0.004","20.248","0.004","30.81","0.006","90","","101.527","0.004","90","","10778","4","253","2","253","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C48 H34 N2 Si -","- C48 H34 N2 Si -","- C576 H408 N24 Si12 -","12","1.5","","Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook","Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers","The Journal of Physical Chemistry C","2009","113","45","19686","","10.1021/jp907104j","","","0.71073","MoKα","","0.2057","0.1165","","","0.2415","0.3219","","","","","","0.979","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516433","9.0748","0.0016","12.493","0.002","19.025","0.003","90","","90","","90","","2156.9","0.6","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C30 H20 N2 -","- C30 H20 N2 -","- C120 H80 N8 -","4","1","","Han, Won-Sik; Son, Ho-Jin; Wee, Kyung-Ryang; Min, Kyoung-Tae; Kwon, Soonnam; Suh, Il-Hwan; Choi, Seung-Hoon; Jung, Dong Hyun; Kang, Sang Ook","Silicon-Based Blue Phosphorescence Host Materials: Structure and Photophysical Property Relationship on Methyl/Phenylsilanes Adorned with 4-(N-Carbazolyl)phenyl Groups and Optimization of Their Electroluminescence by Peripheral 4-(N-Carbazolyl)phenyl Numbers","The Journal of Physical Chemistry C","2009","113","45","19686","","10.1021/jp907104j","","","0.71073","MoKα","","0.0786","0.036","","","0.0761","0.0948","","","","","","1.032","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516434","7.03062","0.00028","10.65399","0.00043","7.0093","0.00047","90","","94.6759","0.0038","90","","523.28","0.05","293","","293","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","Disodium dodecahydro-closo-dodecaborate","","- B12 H12 Na2 -","- B12 H12 Na2 -","- B24 H24 Na4 -","2","0.5","","Her, Jae-Hyuk; Zhou, Wei; Stavila, Vitalie; Brown, Craig M.; Udovic, Terrence J.","Role of Cation Size on the Structural Behavior of the Alkali-Metal Dodecahydro-closo-Dodecaborates","The Journal of Physical Chemistry C","2009","113","26","11187","","10.1021/jp904980m","powder diffraction","","1.54059","CuKα","","","","","","","","","0.01","1.126","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516435","6.7344","0.0009","13.4028","0.0018","14.985","0.0019","74.755","0.002","84.053","0.003","76.716","0.003","1268.7","0.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H28 B F2 N2 -","- C32 H23 B F2 N2 -","- C64 H46 B2 F4 N4 -","2","1","","Hu, Rongrong; Lager, Erik; Aguilar-Aguilar, Angélica; Liu, Jianzhao; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Zhong, Yongchun; Wong, Kam Sing; Peña-Cabrera, Eduardo; Tang, Ben Zhong","Twisted Intramolecular Charge Transfer and Aggregation-Induced Emission of BODIPY Derivatives","The Journal of Physical Chemistry C","2009","113","36","15845","","10.1021/jp902962h","","","0.71073","MoKα","","0.1033","0.0569","","","0.1444","0.161","","","","","","0.957","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516436","13.1915","0.0016","13.6706","0.0017","12.3036","0.0015","90","","106.822","0.002","90","","2123.8","0.5","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H20 B F2 N3 -","- C27 H20 B F2 N3 -","- C108 H80 B4 F8 N12 -","4","1","","Hu, Rongrong; Lager, Erik; Aguilar-Aguilar, Angélica; Liu, Jianzhao; Lam, Jacky W. Y.; Sung, Herman H. Y.; Williams, Ian D.; Zhong, Yongchun; Wong, Kam Sing; Peña-Cabrera, Eduardo; Tang, Ben Zhong","Twisted Intramolecular Charge Transfer and Aggregation-Induced Emission of BODIPY Derivatives","The Journal of Physical Chemistry C","2009","113","36","15845","","10.1021/jp902962h","","","0.71073","MoKα","","0.0942","0.0473","","","0.0869","0.1016","","","","","","0.992","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516437","12.019","0.002","12.068","0.002","13.281","0.002","109.45","0.03","105.58","0.03","93.4","0.03","1726.1","0.7","301","2","301","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H34 Br N2 O10 Re -","- C33 H34 Br N2 O10 Re -","- C66 H68 Br2 N4 O20 Re2 -","2","1","","Yam, Vivian Wing-Wah; Song, Hai-Ou; Chan, Steve Tak-Wah; Zhu, Nianyong; Tao, Chi-Hang; Wong, Keith Man-Chung; Wu, Li-Xin","Synthesis, Characterization, Ion-Binding Properties, and Fluorescence Resonance Energy Transfer Behavior of Rhenium(I) Complexes Containing a Coumarin-Appended 2,2′-Bipyridine†","The Journal of Physical Chemistry C","2009","113","27","11674","","10.1021/jp901561v","","","0.71073","MoKα","","0.0406","0.028","","","0.0728","0.0834","","","","","","0.525","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516438","29.3274","0.0005","6.97802","0.00013","16.074","0.0003","90","","121.103","0.0007","90","","2816.61","0.09","273.1","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C13 H13 N3 O3 S -","- C13 H12 N3 O3 S -","- C104 H96 N24 O24 S8 -","8","1","","Tohnai, Norimitsu; Kurata, Mitsuru; Nakajima, Hiromi; Yamamoto, Atsushi; Hinoue, Tomoaki; Mizobe, Yuji; Hisaki, Ichiro; Miyata, Mikiji","Effect of Steric Complementarity on Solid-State Optical Properties of Ternary CT Complexes: 4,4′-Biphenyldisulfonic Acid, Aliphatic Amines, and Tetracyanoquinodimethane†","The Journal of Physical Chemistry C","2009","113","27","11725","","10.1021/jp901794m","","","1.54187","CuKα","","","0.0495","","","","0.1584","","","","","","1.135","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516439","29.7095","0.0005","7.07728","0.00013","16.852","0.0003","90","","122.519","0.0008","90","","2987.79","0.1","273.1","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C14 H13 N3 O3 S -","- C14 H14 N3 O3 S -","- C112 H112 N24 O24 S8 -","8","1","","Tohnai, Norimitsu; Kurata, Mitsuru; Nakajima, Hiromi; Yamamoto, Atsushi; Hinoue, Tomoaki; Mizobe, Yuji; Hisaki, Ichiro; Miyata, Mikiji","Effect of Steric Complementarity on Solid-State Optical Properties of Ternary CT Complexes: 4,4′-Biphenyldisulfonic Acid, Aliphatic Amines, and Tetracyanoquinodimethane†","The Journal of Physical Chemistry C","2009","113","27","11725","","10.1021/jp901794m","","","1.54187","CuKα","","","0.0623","","","","0.2189","","","","","","1.127","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516440","30.9476","0.0007","6.97466","0.00018","17.6192","0.0005","90","","121.616","0.0013","90","","3238.63","0.15","273.1","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C16 H18 N3 O3 S -","- C16 H18 N3 O3 S -","- C128 H144 N24 O24 S8 -","8","1","","Tohnai, Norimitsu; Kurata, Mitsuru; Nakajima, Hiromi; Yamamoto, Atsushi; Hinoue, Tomoaki; Mizobe, Yuji; Hisaki, Ichiro; Miyata, Mikiji","Effect of Steric Complementarity on Solid-State Optical Properties of Ternary CT Complexes: 4,4′-Biphenyldisulfonic Acid, Aliphatic Amines, and Tetracyanoquinodimethane†","The Journal of Physical Chemistry C","2009","113","27","11725","","10.1021/jp901794m","","","1.54187","CuKα","","","0.0955","","","","0.3111","","","","","","1.102","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516441","7.0287","0.0005","8.6449","0.0006","13.1179","0.0008","93.794","0.004","99.168","0.004","100.054","0.004","771.18","0.09","273.1","","","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H13 N3 O3 S -","- C15 H16 N3 O3 S -","- C30 H32 N6 O6 S2 -","2","1","","Tohnai, Norimitsu; Kurata, Mitsuru; Nakajima, Hiromi; Yamamoto, Atsushi; Hinoue, Tomoaki; Mizobe, Yuji; Hisaki, Ichiro; Miyata, Mikiji","Effect of Steric Complementarity on Solid-State Optical Properties of Ternary CT Complexes: 4,4′-Biphenyldisulfonic Acid, Aliphatic Amines, and Tetracyanoquinodimethane†","The Journal of Physical Chemistry C","2009","113","27","11725","","10.1021/jp901794m","","","1.54187","CuKα","","","0.0523","","","","0.1584","","","","","","1.114","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516442","12.3282","0.0017","12.4191","0.0017","17.625","0.002","70.167","0.003","78","0.003","68.64","0.002","2353.1","0.5","292","2","292","2","","","","","","","","9","P -1","-P 1","2","","","","- C48 H39 B Cu F4 N3 O P2 S -","- C48 H39 B Cu F4 N3 O P2 S -","- C96 H78 B2 Cu2 F8 N6 O2 P4 S2 -","2","1","","Zhang, Liming; Li, Bin; Su, Zhongmin","Realization of High-Energy Emission from [Cu(N−N)(P−P)]+Complexes for Organic Light-Emitting Diode Applications","The Journal of Physical Chemistry C","2009","113","31","13968","","10.1021/jp903774g","","","0.71073","MoKα","","0.1653","0.0908","","","0.2544","0.3149","","","","","","1.003","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516443","11.5602","0.0006","15.13","0.0008","25.815","0.0013","90","","96.195","0.001","90","","4488.8","0.4","293","2","293","2","","","","","","","","8","P 1 21/n 1","-P 2yn","14","","","","- C48 H37 B Cu F4 N3 O P2 -","- C48 H37 B Cu F4 N3 O P2 -","- C192 H148 B4 Cu4 F16 N12 O4 P8 -","4","1","","Zhang, Liming; Li, Bin; Su, Zhongmin","Realization of High-Energy Emission from [Cu(N−N)(P−P)]+Complexes for Organic Light-Emitting Diode Applications","The Journal of Physical Chemistry C","2009","113","31","13968","","10.1021/jp903774g","","","0.71073","MoKα","","0.1227","0.0717","","","0.24","0.2771","","","","","","1.017","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516444","10.7084","0.0014","15.3419","0.0019","15.984","0.002","90","","90","","90","","2626","0.6","295","2","295","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C10 H38 Cl3 La O15 -","- C10 H38 Cl3 La O15 -","- C40 H152 Cl12 La4 O60 -","4","1","","Lindqvist-Reis, Patric; Walther, Clemens; Klenze, Reinhardt; Edelstein, Norman M.","Optical Spectra and Crystal-Field Levels of [Cm(H2O)9]3+Ions withC3hSymmetry in Isotypic Rare-Earth Triflate and Ethyl Sulfate Salts","The Journal of Physical Chemistry C","2009","113","1","449","","10.1021/jp808491k","","","0.71073","MoKα","","0.0559","0.0341","","","0.0737","0.0774","","","","","","0.929","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516456","5.912339","0.000006","10.201282","0.000012","10.988655","0.000012","90","","90.3422","0.0001","90","","662.752","0.0013","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Ca3 Cl2 O4 Si -","- Ca3 Cl2 O4 Si -","- Ca12 Cl8 O16 Si4 -","4","1","","Kim, Tae-Gon; Kim, Taehyung; Kim, Jaegyeom; Kim, Seung-Joo; Im, Seoung-Jae","Interplay between Crystal Structure and Photoluminescence Properties of β-Ca3SiO4Cl2:Eu2+","The Journal of Physical Chemistry C","2014","118","23","12428","","10.1021/jp5002379","powder diffraction","","1.5498","Synchrotron","","","","","","","","","11.8538","1.739","","","","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516472","5.584","0.004","12.995","0.008","19.423","0.012","90","","93.534","0.015","90","","1406.7","1.6","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 O -","- C20 H14 O -","- C80 H56 O4 -","4","1","","Ryerson, Joseph L.; Schrauben, Joel N.; Ferguson, Andrew J.; Sahoo, Subash Chandra; Naumov, Panče; Havlas, Zdenĕk; Michl, Josef; Nozik, Arthur J.; Johnson, Justin C.","Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran","The Journal of Physical Chemistry C","2014","118","23","12121","","10.1021/jp502122d","","","0.71073","MoKα","","0.0668","0.0441","","","0.1074","0.1193","","","","","","1.033","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516473","12.998","0.005","5.59","0.002","20.271","0.008","90","","106.215","0.009","90","","1414.3","0.9","298","2","298","2","","","","","","","","3","P 1 2/c 1","-P 2yc","13","","","","- C20 H14 O -","- C20 H14 O -","- C80 H56 O4 -","4","1","","Ryerson, Joseph L.; Schrauben, Joel N.; Ferguson, Andrew J.; Sahoo, Subash Chandra; Naumov, Panče; Havlas, Zdenĕk; Michl, Josef; Nozik, Arthur J.; Johnson, Justin C.","Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran","The Journal of Physical Chemistry C","2014","118","23","12121","","10.1021/jp502122d","","","0.71073","MoKα","","0.0491","0.0367","","","0.0939","0.1031","","","","","","1.046","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516682","14.2395","0.0016","6.7738","0.0013","11.281","0.001","81.264","0.014","100.378","0.01","101.773","0.01","1040.3","0.3","296","2","293","2","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C84 H56 -","2","1","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","0.661","synchrotron","","0.0775","0.06","","","0.1485","0.161","","","","","","1.076","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516683","6.6779","0.0005","7.9256","0.0017","11.3415","0.0016","89.367","0.017","104.46","0.007","96.321","0.009","577.63","0.16","293","2","293","2","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C42 H28 -","1","0.5","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","0.661","synchrotron","","0.0769","0.0656","","","0.1719","0.1845","","","","","","1.155","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516684","7.0883","0.0007","8.5994","0.0008","12.0059","0.0011","93.486","0.005","105.642","0.005","95.977","0.005","697.86","0.12","293","2","","","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C42 H28 -","1","0.5","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","","","","0.073","0.0524","","","0.121","0.1341","","","","","","1.046","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516685","6.635","0.0003","7.7995","0.0016","11.2182","0.0014","88.437","0.017","104.348","0.007","96.316","0.008","559.02","0.14","293","2","293","2","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C42 H28 -","1","0.5","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","0.661","synchrotron","","0.0822","0.0639","","","0.1628","0.1743","","","","","","1.101","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516686","6.8535","0.0004","8.2642","0.0012","11.6573","0.0011","91.614","0.011","104.921","0.005","96.311","0.007","633.03","0.12","293","2","293","2","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C42 H28 -","1","0.5","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","0.661","synchrotron","","0.0667","0.045","","","0.1175","0.1281","","","","","","1.09","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516687","6.7392","0.0004","8.0591","0.0015","11.4641","0.0014","90.271","0.015","104.627","0.006","96.329","0.008","598.44","0.14","293","2","293","2","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C42 H28 -","1","0.5","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","0.661","synchrotron","","0.0688","0.0602","","","0.1867","0.195","","","","","","1.124","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516688","7.0478","0.0003","8.5495","0.0013","11.9485","0.0011","93.201","0.011","105.501","0.005","96.079","0.006","687.2","0.13","293","2","293","2","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C42 H28 -","1","0.5","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","0.661","synchrotron","","0.0724","0.0589","","","0.1224","0.129","","","","","","1.153","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516689","6.6162","0.0004","7.6757","0.0017","11.1002","0.0013","87.399","0.017","104.322","0.007","96.289","0.009","542.81","0.14","293","2","293","2","","","","","","","","2","P -1","-P 1","2","rubrene","5,6,11,12-tetraphenyltetracene","","- C42 H28 -","- C42 H28 -","- C42 H28 -","1","0.5","","Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.","Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene","The Journal of Physical Chemistry C","2014","118","25","13476","","10.1021/jp503271h","","","0.661","synchrotron","","0.0711","0.0561","","","0.1546","0.1681","","","","","","1.122","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516695","7.662","0.003","11.01","0.004","11.473","0.004","90.434","0.004","106.459","0.004","103.436","0.005","900","0.6","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H23 Cl N2 O4 -","- C19 H23 Cl N2 O4 -","- C38 H46 Cl2 N4 O8 -","2","1","","Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang","Predicting Solar-Cell Dyes for Cosensitization","The Journal of Physical Chemistry C","2014","118","26","14082","","10.1021/jp501159g","","","0.71073","MoKα","","0.0443","0.0415","","","","0.1107","","","","","","1.085","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516696","7.91","0.005","11.892","0.005","13.602","0.005","76.675","0.005","77.828","0.005","72.459","0.005","1173.3","1","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C26 H27 Cl N2 O6 -","- C26 H27 Cl N2 O6 -","- C52 H54 Cl2 N4 O12 -","2","1","","Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang","Predicting Solar-Cell Dyes for Cosensitization","The Journal of Physical Chemistry C","2014","118","26","14082","","10.1021/jp501159g","","","0.71069","MoKα","","0.0453","0.0418","","","","0.1137","","","","","","1.054","","","","has coordinates,has disorder","301776","2025-08-18","14:47:50",""
"1516697","30.833","0.005","7.2235","0.001","22.094","0.004","90","","119.936","0.002","90","","4264.3","1.2","120","2","120","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C23 H27 Cl N2 O4 -","- C23 H27 Cl N2 O4 -","- C184 H216 Cl8 N16 O32 -","8","1","","Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang","Predicting Solar-Cell Dyes for Cosensitization","The Journal of Physical Chemistry C","2014","118","26","14082","","10.1021/jp501159g","","","0.71073","MoKα","","0.0514","0.0456","","","","0.1217","","","","","","1.07","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516698","8.0856","0.0013","12.518","0.002","22.631","0.004","90","","95.377","0.002","90","","2280.5","0.7","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C25 H30 Cl N3 O4 -","- C25 H30 Cl N3 O4 -","- C100 H120 Cl4 N12 O16 -","4","1","","Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang","Predicting Solar-Cell Dyes for Cosensitization","The Journal of Physical Chemistry C","2014","118","26","14082","","10.1021/jp501159g","","","0.71073","MoKα","","0.0472","0.0455","","","","0.1254","","","","","","1.063","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516699","11.101","0.003","16.452","0.004","12.347","0.004","90","","108.375","0.004","90","","2140","1","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C23 H25 Cl N2 O4 -","- C23 H25 Cl N2 O4 -","- C92 H100 Cl4 N8 O16 -","4","1","","Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang","Predicting Solar-Cell Dyes for Cosensitization","The Journal of Physical Chemistry C","2014","118","26","14082","","10.1021/jp501159g","","","0.71073","MoKα","","0.0526","0.0496","","","","0.1281","","","","","","1.082","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516700","9.77","0.004","12.728","0.005","13.24","0.005","99.575","0.003","111.36","0.002","105.87","0.004","1408.4","1","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C28.5 H33 Cl2 N2 O4 S -","- C28.5 H33 Cl2 N2 O4 S -","- C57 H66 Cl4 N4 O8 S2 -","2","1","","Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang","Predicting Solar-Cell Dyes for Cosensitization","The Journal of Physical Chemistry C","2014","118","26","14082","","10.1021/jp501159g","","","0.71073","MoKα","","0.0493","0.0439","","","","0.123","","","","","","1.047","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516701","8.027","0.01","11.283","0.013","17.69","0.02","92.665","0.019","102.552","0.017","99.03","0.02","1539","3","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C31.5 H29 Cl N2 O5.125 S -","- C31.5 H29 Cl N2 O5.13 S -","- C63 H58 Cl2 N4 O10.26 S2 -","2","1","","Bayliss, Sam L.; Cole, Jacqueline M.; Waddell, Paul G.; McKechnie, Scott; Liu, Xiaogang","Predicting Solar-Cell Dyes for Cosensitization","The Journal of Physical Chemistry C","2014","118","26","14082","","10.1021/jp501159g","","","0.71073","MoKα","","0.0824","0.0715","","","","0.1979","","","","","","1.061","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516964","7.55755","0.00012","11.47093","0.00016","11.51584","0.00018","90","","109.278","0.001","90","","942.36","0.03","300","","300","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- Eu2 Mo3 O12 -","- Eu2 Mo3 O12 -","- Eu8 Mo12 O48 -","4","0.5","","Atuchin, V. V.; Aleksandrovsky, A. S.; Chimitova, O. D.; Gavrilova, T. A.; Krylov, A. S.; Molokeev, M. S.; Oreshonkov, A. S.; Bazarov, B. G.; Bazarova, J. G.","Synthesis and Spectroscopic Properties of Monoclinic α-Eu2(MoO4)3","The Journal of Physical Chemistry C","2014","118","28","15404","","10.1021/jp5040739","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","0.842","1.369","","","1.17","","","","has coordinates","205493","2020-10-21","18:00:00",""
"1517090","9.2539","0.0011","14.9631","0.0019","22.219","0.003","81.005","0.009","85.178","0.009","88.053","0.009","3027.3","0.7","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C64 H8 F2 N4 S8 Si -","- C63.828 H8 F2 N4 S8 Si -","- C127.656 H16 F4 N8 S16 Si2 -","2","1","","Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei","A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors","The Journal of Physical Chemistry C","2014","118","29","15610","","10.1021/jp506172a","","","0.7749","","","0.1795","0.1361","","","0.3409","0.3698","","","","","","1.347","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517091","18.34","0.02","7.326","0.009","31.8","0.05","90","","103.18","0.05","90","","4160","9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C44 H46 N4 S6 Si -","- C44 H9 N4 S6 Si -","- C176 H36 N16 S24 Si4 -","4","1","","Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei","A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors","The Journal of Physical Chemistry C","2014","118","29","15610","","10.1021/jp506172a","","","0.71073","MoKα","","0.1615","0.0961","","","0.2222","0.2436","","","","","","1.501","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517092","18.817","0.004","7.9805","0.0017","28.301","0.006","90","","107.018","0.003","90","","4063.8","1.5","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C42 H44 N6 S6 Si -","- C42 H44 N6 S6 Si -","- C168 H176 N24 S24 Si4 -","4","1","","Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei","A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors","The Journal of Physical Chemistry C","2014","118","29","15610","","10.1021/jp506172a","","","0.71073","MoKα","","0.137","0.0841","","","0.1942","0.2111","","","","","","1.664","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517093","8.808","0.003","16.279","0.006","22.976","0.009","108.413","0.005","100.019","0.006","95.249","0.005","3040.1","1.9","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C64 H72 F2 N4 S8 Si -","- C64 H72 F2 N4 S8 Si -","- C128 H144 F4 N8 S16 Si2 -","2","1","","Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei","A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors","The Journal of Physical Chemistry C","2014","118","29","15610","","10.1021/jp506172a","","","0.7749","synchrotron","","0.0986","0.0661","","","0.1812","0.201","","","","","","1.049","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517094","10.4822","0.0007","13.6007","0.0009","16.4254","0.0011","67.272","0.002","88.286","0.002","71.732","0.002","2039.9","0.2","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C42 H42 N6 S6 Si -","- C42 H42 N6 S6 Si -","- C84 H84 N12 S12 Si2 -","2","1","","Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei","A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors","The Journal of Physical Chemistry C","2014","118","29","15610","","10.1021/jp506172a","","","0.7749","synchrotron","","0.0745","0.0663","","","0.1908","0.2004","","","","","","1.026","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517095","9.2916","0.0012","14.916","0.002","22.551","0.003","80.585","0.01","78.642","0.009","87.741","0.01","3022.9","0.7","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C64 H68 F2 N4 S8 Si -","- C64 H68 F2 N4 S8 Si -","- C128 H136 F4 N8 S16 Si2 -","2","1","","Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei","A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors","The Journal of Physical Chemistry C","2014","118","29","15610","","10.1021/jp506172a","","","0.7749","synchrotron","","0.1779","0.1308","","","0.3161","0.348","","","","","","1.118","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517256","8.257","0.004","7.98","0.003","15.947","0.007","90","","119.764","0.011","90","","912.1","0.7","268","","268","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(AN)2:LiBF4","","- C4 H6 B F4 Li N2 -","- C4 H6 B F4 Li N2 -","- C16 H24 B4 F16 Li4 N8 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.1102","0.0928","","","0.2788","0.3028","","","","","","1.07","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517257","7.108","0.003","9.283","0.003","15.675","0.006","90","","90","","90","","1034.3","0.7","110","","110","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","(Et-G1)1:LiBF4","","- C6 H14 B F4 Li O2 -","- C6 H14 B F4 Li O2 -","- C24 H56 B4 F16 Li4 O8 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.0541","0.0326","","","0.055","0.0605","","","","","","1.009","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517258","16.139","0.004","27.437","0.008","8.805","0.002","90","","97.894","0.007","90","","3862","1.7","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(Et-G2)1:LiBF4","","- C24 H54 B3 F12 Li3 O9 -","- C24 H54 B3 F12 Li3 O9 -","- C96 H216 B12 F48 Li12 O36 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.074","0.042","","","0.0915","0.1045","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517259","9.0057","0.0006","9.1739","0.0006","9.669","0.0006","90","","110.862","0.003","90","","746.46","0.08","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","(THF)1:LiBF4","","- C4 H8 B F4 Li O -","- C4 H8 B F4 Li O -","- C16 H32 B4 F16 Li4 O4 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.0921","0.0615","","","0.1648","0.1871","","","","","","1.05","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1517260","5.173","0.002","11.741","0.006","13.35","0.005","90","","90","","90","","810.8","0.6","110","","110","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","(MMA)1:LiBF4","","- C4 H8 B F4 Li O3 -","- C4 H8 B F4 Li O3 -","- C16 H32 B4 F16 Li4 O12 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.0373","0.0299","","","0.0652","0.0683","","","","","","1.047","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1517261","4.9525","0.0015","9.1","0.003","15.704","0.002","90","","90","","90","","707.7","0.3","110","","110","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","(SN)1:LiBF4","","- C4 H4 B F4 Li N2 -","- C4 H4 B F4 Li N2 -","- C16 H16 B4 F16 Li4 N8 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.0435","0.0297","","","0.0563","0.0588","","","","","","0.934","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517262","9.8068","0.0004","11.6816","0.0005","14.8941","0.0006","90","","127.942","0.0015","90","","1345.61","0.1","110","","110","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(PMDETA)1:HBF4","","- C9 H24 B F4 N3 -","- C9 H24 B F4 N3 -","- C36 H96 B4 F16 N12 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.0811","0.0494","","","0.1079","0.1383","","","","","","1.17","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1517263","16.092","0.008","12.116","0.005","14.483","0.005","90","","102.202","0.01","90","","2760","2","110","","110","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","(TMEDA)3/2:HBF4","","- C18 H50 B2 F8 N6 -","- C18 H50 B2 F8 N6 -","- C72 H200 B8 F32 N24 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.0975","0.0519","","","0.1237","0.1471","","","","","","1.026","","","","has coordinates,has disorder","301776","2025-08-18","14:47:50",""
"1517264","7.276","0.002","12.981","0.005","21.737","0.008","76.968","0.011","84.43","0.008","82.375","0.008","1977.7","1.2","110","","110","","","","","","","","","5","P -1","-P 1","2","","(PHEN)1:HBF4","","- C24 H17 B F4 N4 -","- C24 H17 B F4 N4 -","- C96 H68 B4 F16 N16 -","4","2","","Seo, Daniel M.; Boyle, Paul D.; Allen, Joshua L.; Han, Sang-Don; Jónsson, Erlendur; Johansson, Patrik; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiBF4Electrolytes","The Journal of Physical Chemistry C","2014","118","32","18377","","10.1021/jp5046782","","","0.71073","MoKα","","0.1141","0.0556","","","0.1299","0.159","","","","","","1.023","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1517427","10.1824","0.0007","12.0243","0.0008","14.6817","0.0015","90","","90","","90","","1797.6","0.3","100","2","100","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","bis(1,5-Dimethoxy-3-oxapentane)-lithium iodide","bis(1,5-Dimethoxy-3-oxapentane)-lithium iodide","","- C12 H28 I Li O6 -","- C12 H28 I Li O6 -","- C48 H112 I4 Li4 O24 -","4","0.5","","Vanhoutte, Gijs; Brooks, Neil R.; Schaltin, Stijn; Opperdoes, Bastiaan; Van Meervelt, Luc; Locquet, Jean-Pierre; Vereecken, Philippe M.; Fransaer, Jan; Binnemans, Koen","Electrodeposition of Lithium from Lithium-Containing Solvate Ionic Liquids","The Journal of Physical Chemistry C","2014","118","35","20152","","10.1021/jp505479x","","","0.71073","MoKα","","0.0546","0.028","","","0.0531","0.0607","","","","","","1.01","","","","has coordinates,has disorder","301776","2025-08-18","14:47:51",""
"1517955","10.0162","0.0017","14.452","0.003","19.359","0.003","90","","97.485","0.003","90","","2778.4","0.9","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C10 H10 N8 O7 -","- C10 H10 N8 O7 -","- C80 H80 N64 O56 -","8","1","","Liu, Xiangyu; Su, Zhiyong; Ji, Wenxin; Chen, Sanping; Wei, Qing; Xie, Gang; Yang, Xuwu; Gao, Shengli","Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity","The Journal of Physical Chemistry C","2014","","","141007164223007","","10.1021/jp5062418","","","0.71073","MoKα","","0.118","0.0543","","","0.1132","0.1387","","","","","","1.008","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1517956","9.1481","0.0013","11.429","0.0017","14.247","0.002","86.182","0.003","86.184","0.003","68.419","0.003","1380.7","0.3","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C9 H11 N7 O8 -","- C9 H11 N7 O8 -","- C36 H44 N28 O32 -","4","2","","Liu, Xiangyu; Su, Zhiyong; Ji, Wenxin; Chen, Sanping; Wei, Qing; Xie, Gang; Yang, Xuwu; Gao, Shengli","Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity","The Journal of Physical Chemistry C","2014","","","141007164223007","","10.1021/jp5062418","","","0.71073","MoKα","","0.1843","0.0647","","","0.0782","0.1013","","","","","","1.014","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1517957","18.581","0.003","4.9297","0.0008","26.8","0.004","90","","101.387","0.002","90","","2406.5","0.7","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H8 N6 O6 -","- C9 H8 N6 O6 -","- C72 H64 N48 O48 -","8","1","","Liu, Xiangyu; Su, Zhiyong; Ji, Wenxin; Chen, Sanping; Wei, Qing; Xie, Gang; Yang, Xuwu; Gao, Shengli","Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity","The Journal of Physical Chemistry C","2014","","","141007164223007","","10.1021/jp5062418","","","0.71073","MoKα","","0.0586","0.048","","","0.1306","0.1384","","","","","","1.087","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1517958","9.7042","0.0013","4.9681","0.0007","13.5275","0.0019","90","","93.494","0.002","90","","650.97","0.16","296","2","296","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C8 H12 N6 O7 -","- C8 H12 N6 O7 -","- C16 H24 N12 O14 -","2","1","","Liu, Xiangyu; Su, Zhiyong; Ji, Wenxin; Chen, Sanping; Wei, Qing; Xie, Gang; Yang, Xuwu; Gao, Shengli","Structure, Physicochemical Properties, and Density Functional Theory Calculation of High-Energy-Density Materials Constructed with Intermolecular Interaction: Nitro Group Charge Determines Sensitivity","The Journal of Physical Chemistry C","2014","","","141007164223007","","10.1021/jp5062418","","","0.71073","MoKα","","0.0417","0.0359","","","0.1034","0.1107","","","","","","0.963","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1517995","7.1812","","11.08","0.005","11.904","0.004","103.81","0.04","102.91","0.03","101.32","0.01","864.8","0.5","293","","293","","","","","","","","","3","P -1","-P 1","2","Perylene2- TCNQ","TCNQ (perylene)1-perylene","","- C52 H28 N4 -","- C52 H28 N4 -","- C52 H28 N4 -","1","0.5","","Vermeulen, D.; Zhu, L. Y.; Goetz, K. P.; Hu, Peng; Jiang, Hui; Day, C. S.; Jurchescu, O. D.; Coropceanu, V.; Kloc, C.; McNeil, L. E.","Charge Transport Properties of Perylene–TCNQ Crystals: The Effect of Stoichiometry","The Journal of Physical Chemistry C","2014","118","42","24688","","10.1021/jp508520x","","","0.71073","MoKα","","0.0776","0.0412","","","0.097","0.1163","","","","2.21","2.21","1.98","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1517996","16.5699","0.0016","10.4295","0.0013","6.4616","0.0004","90","","90","","90","","1116.67","0.19","293","2","293","2","","","100","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H14 N4 Ni O4 -","- C32 H56 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.118","0.0531","","","0.0761","0.0952","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517997","16.569","0.0018","10.3439","0.0016","6.4085","0.0004","90","","90","","90","","1098.3","0.2","293","2","293","2","","","200000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H16 N4 Ni O4 -","- C32 H64 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.0823","0.0443","","","0.0748","0.0861","","","","","","1.115","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517998","16.4739","0.0016","10.2024","0.0014","6.2972","0.0004","90","","90","","90","","1058.39","0.19","293","2","293","2","","","600000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H14 N4 Ni O4 -","- C32 H56 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.0779","0.0445","","","0.0747","0.0843","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517999","16.3688","0.0017","10.0853","0.0015","6.1843","0.0004","90","","90","","90","","1020.9","0.2","293","2","293","2","","","1200000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H14 N4 Ni O4 -","- C32 H56 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.1023","0.061","","","0.1648","0.2308","","","","","","1.229","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518000","16.2653","0.0017","10.0195","0.0014","6.0897","0.0004","90","","90","","90","","992.44","0.19","293","2","293","2","","","1900000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H16 N4 Ni O4 -","- C32 H64 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.0724","0.0407","","","0.0737","0.0851","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518001","16.1082","0.0014","9.9613","0.0012","5.9848","0.0003","90","","90","","90","","960.31","0.15","293","2","293","2","","","2800000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H14 N4 Ni O4 -","- C32 H56 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.067","0.0426","","","0.0801","0.0869","","","","","","1.114","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518002","16.038","0.0011","9.939","0.001","5.9397","0.0003","90","","90","","90","","946.8","0.12","293","2","293","2","","","3200000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H14 N4 Ni O4 -","- C32 H56 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.0741","0.0489","","","0.0826","0.0898","","","","","","1.141","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518003","15.9507","0.0013","9.9145","0.0011","5.8872","0.0003","90","","90","","90","","931.02","0.14","293","2","293","2","","","3900000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H16 N4 Ni O4 -","- C32 H64 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.0641","0.0399","","","0.0857","0.0959","","","","","","1.07","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518004","15.8529","0.0013","9.8959","0.001","5.8379","0.0003","90","","90","","90","","915.84","0.13","293","2","293","2","","","4500000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H14 N4 Ni O4 -","- C32 H56 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.0613","0.0384","","","0.0806","0.0896","","","","","","1.08","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518005","15.7412","0.00013","9.8887","0.00012","5.7878","0.0003","90","","90","","90","","900.93","0.05","293","2","293","2","","","5100000","","","","","5","I b a m","-I 2 2c","72","Nickel Dimethylglyoxime","Nickel Dimethylglyoxime","","- C8 H14 N4 Ni O4 -","- C8 H14 N4 Ni O4 -","- C32 H56 N16 Ni4 O16 -","4","0.25","","Bruce-Smith, Ian F.; Zakharov, Boris A.; Stare, Jernej; Boldyreva, Elena V.; Pulham, Colin R.","Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies","The Journal of Physical Chemistry C","2014","118","42","24705","","10.1021/jp508939g","","","0.71073","MoKα","","0.0674","0.0446","","","0.0937","0.1047","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518150","11.748","0.002","15.892","0.003","16.271","0.003","90","","108.86","0.03","90","","2874.7","1","170","2","170","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H39 Cl2 N2 O4 Rh -","- C26 H39 Cl2 N2 O4 Rh -","- C104 H156 Cl8 N8 O16 Rh4 -","4","1","","Kim, Soojin; Lee, Ga Ye; Baeg, Jin-Ook; Kim, Youngmee; Kim, Sung-Jin; Kim, Jinheung","Visible-Light-Driven Photoproduction of Hydrogen Using Rhodium Catalysts and Platinum Nanoparticles with Formate","The Journal of Physical Chemistry C","2014","118","45","25844","","10.1021/jp504876w","","","0.71073","MoKα","","0.0612","0.0446","","","0.1071","0.1146","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518222","14.7963","0.0006","13.6149","0.0005","18.8067","0.0008","90","","129.438","0.0017","90","","2926","0.2","110","","110","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(EC)3:LiClO4","","","- C9 H12 Cl Li O13 -","- C9 H12 Cl Li O13 -","- C72 H96 Cl8 Li8 O104 -","8","2","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.0806","0.0454","","","0.105","0.1192","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518223","26.5286","0.0008","5.1986","0.0002","26.4558","0.0008","90","","117.866","0.0013","90","","3225.49","0.19","110","","110","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(EC)2:LiClO4","","","- C6 H8 Cl Li O10 -","- C6 H8 Cl Li O10 -","- C72 H96 Cl12 Li12 O120 -","12","3","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.0586","0.0435","","","0.1108","0.119","","","","","","1.015","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518224","31.63","0.009","5.1779","0.0015","12.978","0.004","90","","90","","90","","2125.5","1.1","110","","110","","","","","","","","","6","P n a 21","P 2c -2n","33","(EC)2:LiBF4","","","- C6 H8 B F4 Li O6 -","- C6 H8 B F4 Li O6 -","- C48 H64 B8 F32 Li8 O48 -","8","2","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.0807","0.0592","","","0.1345","0.1469","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518225","5.156","0.0001","10.4912","0.0002","16.5902","0.0004","90","","107.515","0.0011","90","","855.8","0.03","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(EC)1:LiCF3SO3","","","- C4 H4 F3 Li O6 S -","- C4 H4 F3 Li O6 S -","- C16 H16 F12 Li4 O24 S4 -","4","1","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.0403","0.0283","","","0.0739","0.0784","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518226","10.74","0.003","11.985","0.004","16.694","0.005","90","","90","","90","","2148.8","1.1","110","","110","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","(GBL)4:LiPF6","","","- C16 H24 F6 Li O8 P -","- C16 H24 F6 Li O8 P -","- C64 H96 F24 Li4 O32 P4 -","4","1","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.146","0.066","","","0.1679","0.2056","","","","","","1.023","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518227","5.0108","0.0003","7.9888","0.0005","9.7127","0.0007","88.487","0.003","82.677","0.003","73.945","0.003","370.57","0.04","110","","110","","","","","","","","","5","P -1","-P 1","2","(GBL)1:LiClO4","","","- C4 H6 Cl Li O6 -","- C4 H6 Cl Li O6 -","- C8 H12 Cl2 Li2 O12 -","2","1","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.0353","0.0301","","","0.0812","0.0838","","","","","","1.093","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1518228","5.0857","0.0012","8.0239","0.0018","11.052","0.003","88.389","0.004","85.458","0.009","73.193","0.006","430.37","0.18","110","","110","","","","","","","","","5","P -1","-P 1","2","(GVL)1:LiClO4","","","- C5 H8 Cl Li O6 -","- C5 H8 Cl Li O6 -","- C10 H16 Cl2 Li2 O12 -","2","1","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.0456","0.0361","","","0.0945","0.0984","","","","","","1.037","","","","has coordinates,has disorder","301776","2025-08-18","14:47:52",""
"1518229","5.0642","0.0002","9.9457","0.0003","14.6921","0.0005","90","","90","","90","","740","0.04","110","","110","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","(GBL)1:LiBF4","","","- C4 H6 B F4 Li O2 -","- C4 H6 B F4 Li O2 -","- C16 H24 B4 F16 Li4 O8 -","4","1","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.058","0.0388","","","0.0937","0.1034","","","","","","1.005","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518230","10.4705","0.0004","17.4648","0.0007","19.037","0.0007","90","","122.592","0.0016","90","","2933","0.2","110","","110","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(GBL)1:LiCF3SO3","","","- C15 H18 F9 Li3 O15 S3 -","- C15 H18 F9 Li3 O15 S3 -","- C60 H72 F36 Li12 O60 S12 -","4","1","","Seo, Daniel M.; Afroz, Taliman; Allen, Joshua L.; Boyle, Paul D.; Trulove, Paul C.; De Long, Hugh C.; Henderson, Wesley A.","Structural Interactions within Lithium Salt Solvates: Cyclic Carbonates and Esters","The Journal of Physical Chemistry C","2014","118","45","25884","","10.1021/jp5079168","","","0.71073","MoKα","","0.0916","0.0557","","","0.1406","0.1628","","","","","","1.044","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518237","9.0844","0.0006","7.373","0.0005","23.5319","0.0015","90","","90.457","0.004","90","","1576.1","0.18","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","TTPO","5,6,7-trithiapentacene-13-one","","- C22 H10 O S3 -","- C22 H10 O S3 -","- C88 H40 O4 S12 -","4","1","","Kintigh, Jeremy T.; Hodgson, Jennifer L.; Singh, Anup; Pramanik, Chandrani; Larson, Amanda M.; Zhou, Lei; Briggs, Jonathan B.; Noll, Bruce C.; Kheirkhahi, Erfan; Pohl, Karsten; McGruer, Nicol E.; Miller, Glen P.","A Robust, High-Temperature Organic Semiconductor","The Journal of Physical Chemistry C","2014","118","46","26955","","10.1021/jp505011x","","","1.54178","CuKα","","0.0629","0.0459","","","0.1221","0.1326","","","","","","1.033","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1518454","9.5289","0.0003","9.1191","0.0003","8.667","0.0002","90","","90","","90","","753.12","0.04","110","2","110","2","","","","","","","","4","P m n 21","P 2ac -2","31","melamine barbital addition compound","","","- C11 H18 N8 O3 -","- C11 H18 N8 O3 -","- C22 H36 N16 O6 -","2","0.5","","Gryl, Marlena; Cenedese, Simone; Stadnicka, Katarzyna","Crystal Engineering and Charge Density Study of Pharmaceutical Nonlinear Optical Material: Melamine-Barbital Co-Crystal","The Journal of Physical Chemistry C","2015","119","1","590","","10.1021/jp509210g","","","0.71073","MoKα","","0.089","0.028","","","","0.023","","","","","","0.952","","","","has coordinates","301776","2025-08-18","14:47:52",""
"1518776","11.703","0.0007","10.8732","0.0006","20.5169","0.0012","90","","92.636","0.002","90","","2608","0.3","153","2","153","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C12 H18 F12 N3 Na O9 S4 -","- C12 H18 F12 N3 Na O9 S4 -","- C48 H72 F48 N12 Na4 O36 S16 -","4","1","","Giffin, Guinevere A.; Tannert, Jens; Jeong, Sangsik; Uhl, Werner; Passerini, Stefano","Crystalline Complexes of Pyr12O1TFSI-Based Ionic Liquid Electrolytes","The Journal of Physical Chemistry C","2015","119","11","5878","","10.1021/jp512895h","","","0.71073","MoKα","","0.0498","0.0371","","","0.0886","0.0955","","","","","","1.062","","","","has coordinates","301776","2025-08-18","14:47:53",""
"1518777","11.4359","0.0002","12.0538","0.0002","13.8956","0.0002","69.152","0.001","82.96","0.001","81.651","0.001","1765.86","0.05","153","2","153","2","","","","","","","","7","P 1","P 1","1","","","","- C28 H36 F36 Mg2 N8 O26 S12 -","- C28 H36 F36 Mg2 N8 O26 S12 -","- C28 H36 F36 Mg2 N8 O26 S12 -","1","1","","Giffin, Guinevere A.; Tannert, Jens; Jeong, Sangsik; Uhl, Werner; Passerini, Stefano","Crystalline Complexes of Pyr12O1TFSI-Based Ionic Liquid Electrolytes","The Journal of Physical Chemistry C","2015","119","11","5878","","10.1021/jp512895h","","","0.71073","MoKα","","0.0348","0.0334","","","0.0892","0.0927","","","","","","1.053","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518834","7.01187","0.00014","7.01187","","14.8008","0.0005","90","","90","","120","","630.21","0.02","7","","7","","","","","","","","","3","P 64 2 2","P 64 2 (0 0 2)","181","","","","- B10 D10 Li2 -","- B10 D10 Li2 -","- B30 D30 Li6 -","3","0.25","","Wu, Hui; Tang, Wan Si; Stavila, Vitalie; Zhou, Wei; Rush, John J.; Udovic, Terrence J.","Structural Behavior of Li2B10H10","The Journal of Physical Chemistry C","2015","","","150312100216002","","10.1021/acs.jpcc.5b00533","powder diffraction","neutron","1.5398","","","","","","","","","0.03857","","1.06","","","","","","","has coordinates","215051","2020-10-21","18:00:00",""
"1518890","20.9864","0.0005","26.4023","0.0006","3.98755","0.00009","90","","90","","90","","2209.46","0.09","100","2","100","2","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- Mo7.62 O29.23 V2.38 -","- Mo7.625 O29.23 V2.3745 -","- Mo30.5 O116.92 V9.498 -","4","1","","Ishikawa, Satoshi; Kobayashi, Daichi; Konya, Takeshi; Ohmura, Shunpei; Murayama, Toru; Yasuda, Nobuhiro; Sadakane, Masahiro; Ueda, Wataru","Redox Treatment of Orthorhombic Mo29V11O112and Relationships between Crystal Structure, Microporosity and Catalytic Performance for Selective Oxidation of Ethane","The Journal of Physical Chemistry C","2015","119","13","7195","","10.1021/jp512848w","","","0.83077","Synchrotron","","0.0413","0.0351","","","0.079","0.0832","","","","","","1.049","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1519661","3.53131","0.00008","3.53131","0.00008","18.609","0.0006","90","","90","","120","","200.967","0.009","973","","973","","","","","","","","synthetic","3","R -3 m :H","-R 3 2""","166","","lithium titanium disulfide (lithium deficient)","","- Li0.9 S2 Ti -","- Li0.9 S2 Ti -","- Li2.7 S6 Ti3 -","3","0.0833333","","Wiedemann, Dennis; Islam, Mazharul M.; Nakhal, Suliman; Senyshyn, Anatoliy; Bredow, Thomas; Lerch, Martin","Lithium Diffusion Pathways in 3R-LixTiS2: A Combined Neutron Diffraction and Computational Study","The Journal of Physical Chemistry C","2015","119","21","11370","","10.1021/acs.jpcc.5b01166","powder diffraction","neutron","1.54829","neutron","","0.0296","0.0229","","0.0305","0.0298","","","0.0296","1.22","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1519662","3.49902","0.00007","3.49902","0.00007","18.6498","0.0006","90","","90","","120","","197.741","0.008","873","","873","","","","","","","","synthetic","3","R -3 m :H","-R 3 2""","166","","lithium titanium disulfide (lithium deficient)","","- Li0.7 S2 Ti -","- Li0.7 S2 Ti -","- Li2.1 S6 Ti3 -","3","0.0833333","","Wiedemann, Dennis; Islam, Mazharul M.; Nakhal, Suliman; Senyshyn, Anatoliy; Bredow, Thomas; Lerch, Martin","Lithium Diffusion Pathways in 3R-LixTiS2: A Combined Neutron Diffraction and Computational Study","The Journal of Physical Chemistry C","2015","119","21","11370","","10.1021/acs.jpcc.5b01166","powder diffraction","neutron","1.54829","neutron","","0.0423","0.026","","0.0281","0.0261","","","0.0277","1.17","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1519663","3.52138","0.00008","3.52138","0.00008","18.5588","0.0006","90","","90","","120","","199.3","0.009","873","","873","","","","","","","","synthetic","3","R -3 m :H","-R 3 2""","166","","lithium titanium disulfide (lithium deficient)","","- Li0.9 S2 Ti -","- Li0.9 S2 Ti -","- Li2.7 S6 Ti3 -","3","0.0833333","","Wiedemann, Dennis; Islam, Mazharul M.; Nakhal, Suliman; Senyshyn, Anatoliy; Bredow, Thomas; Lerch, Martin","Lithium Diffusion Pathways in 3R-LixTiS2: A Combined Neutron Diffraction and Computational Study","The Journal of Physical Chemistry C","2015","119","21","11370","","10.1021/acs.jpcc.5b01166","powder diffraction","neutron","1.54829","neutron","","0.0261","0.0171","","0.0221","0.0202","","","0.0211","1.23","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1519664","3.49658","0.00008","3.49658","0.00008","18.6529","0.0007","90","","90","","120","","197.499","0.01","973","","973","","","","","","","","synthetic","3","R -3 m :H","-R 3 2""","166","","lithium titanium disulfide (lithium deficient)","","- Li0.7 S2 Ti -","- Li0.7 S2 Ti -","- Li2.1 S6 Ti3 -","3","0.0833333","","Wiedemann, Dennis; Islam, Mazharul M.; Nakhal, Suliman; Senyshyn, Anatoliy; Bredow, Thomas; Lerch, Martin","Lithium Diffusion Pathways in 3R-LixTiS2: A Combined Neutron Diffraction and Computational Study","The Journal of Physical Chemistry C","2015","119","21","11370","","10.1021/acs.jpcc.5b01166","powder diffraction","neutron","1.54829","neutron","","0.0366","0.0239","","0.0277","0.0263","","","0.0291","1.04","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1520063","5.6265","0.0007","9.1195","0.001","9.5532","0.0011","90","","97.913","0.004","90","","485.52","0.1","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C4 H2 N10 O6 -","- C4 H2 N10 O6 -","- C8 H4 N20 O12 -","2","0.5","","Zhang, Jiaheng; Shreeve, Jean’ne M.","Nitroaminofurazans with Azo and Azoxy Linkages: A Comparative Study of Structural, Electronic, Physicochemical, and Energetic Properties","The Journal of Physical Chemistry C","2015","119","23","12887","","10.1021/acs.jpcc.5b03714","","x-ray","0.71073","MoKα","","0.0619","0.0425","","","0.1021","0.1122","","","","","","1.039","","","","has coordinates","301777","2025-08-18","15:08:06",""
"1520064","7.8","0.0016","8.2","0.0016","8.6","0.0017","90","","115.4","0.03","90","","496.9","0.2","173","2","173","2","","","","","","","","4","P 1 n 1","P -2yac","7","","","","- C4 H2 N10 O7 -","- C4 H2 N10 O7 -","- C8 H4 N20 O14 -","2","1","","Zhang, Jiaheng; Shreeve, Jean’ne M.","Nitroaminofurazans with Azo and Azoxy Linkages: A Comparative Study of Structural, Electronic, Physicochemical, and Energetic Properties","The Journal of Physical Chemistry C","2015","119","23","12887","","10.1021/acs.jpcc.5b03714","","","0.71073","MoKα","","0.0352","0.035","","","0.0815","0.0816","","","","","","1.049","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1520296","9.66584","0.00033","9.66584","0.00033","7.19","0.00029","90","","90","","120","","581.75","0.04","300","","300","","","","","","","","","5","P 63/m","-P 6c","176","","","","- B0.6 La10 N1.4 O24.6 Si5.4 -","- B0.6 La10 N1.4 O24.6 Si5.4 -","- B0.6 La10 N1.4 O24.6 Si5.4 -","1","0.0833333","","Xia, Zhiguo; Molokeev, Maxim S.; Im, Won Bin; Unithrattil, Sanjith; Liu, Quanlin","Crystal Structure and Photoluminescence Evolution of La5(Si2+xB1‒x)(O13‒xNx):Ce3+Solid Solution Phosphors","The Journal of Physical Chemistry C","2015","119","17","9488","","10.1021/acs.jpcc.5b01211","powder diffraction","neutron","1.83515","neutron","","","","","","","","","3.1","3.124","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"1529074","17.7691","0.0006","7.9596","0.0002","25.4492","0.0008","90","","107.241","0.002","90","","3437.67","0.18","110","2","110","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","VOLF-1","","","- C18 H18 F2 N O4 V -","- C18 H18 F2 N O4 V -","- C144 H144 F16 N8 O32 V8 -","8","2","","Choing, Stephanie N.; Francis, Aaron J.; Clendenning, Graham; Schuurman, Michael S.; Sommer, Roger D.; Tamblyn, Isaac; Weare, Walter W.; Cuk, Tanja","Long-Lived LMCT in a d0Vanadium(V) Complex by Internal Conversion to a State of 3dxyCharacter","The Journal of Physical Chemistry C","2015","119","30","17029","","10.1021/acs.jpcc.5b00513","","","0.71073","MoKα","","0.0553","0.0389","","","0.091","0.0992","","","","","","1.03","","","","has coordinates","301777","2025-08-18","15:08:08",""
"1529245","10.59141","0.00004","10.59141","0.00004","10.59141","0.00004","90","","90","","90","","1188.12","0.008","300","","300","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Cs F3 Mn Mo O3 -","- Cs F3 Mn Mo O3 -","- Cs8 F24 Mn8 Mo8 O24 -","8","0.0416667","","V.V. Atuchin; M.S. Molokeev; G.Yu. Yurkin; T.A. Gavrilova; V.G. Kesler; N.M. Laptash; I.N. Flerov; G.S. Patrin","Synthesis, Structural, Magnetic, and Electronic Properties of Cubic CsMnMoO3F3 Oxyfluoride","The Journal of Physical Chemistry C","2012","116","18","10162","","10.1021/jp302020f","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","3.44","","","","","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"1529460","5.6019","0.00032","5.6019","0.00032","20.9878","0.0012","90","","90","","120","","570.39","0.06","300","","300","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- Ba3 O8 P2 -","- Ba3 O8 P2 -","- Ba9 O24 P6 -","3","0.0833333","","Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu","Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets","The Journal of Physical Chemistry C","2015","119","0","2038","2045","10.1021/jp509743r","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","3.32","2.181","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"1529461","5.54011","0.00024","5.54011","0.00024","20.6573","0.0011","90","","90","","120","","549.09","0.04","300","","300","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ba0.81 O4 P Sr0.69 -","- Ba0.8125 O4 P Sr0.6875 -","- Ba4.875 O24 P6 Sr4.125 -","6","0.166667","","Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu","Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets","The Journal of Physical Chemistry C","2015","119","0","2038","2045","10.1021/jp509743r","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","5.77","2.863","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"1529462","5.46471","0.00011","5.46471","0.00011","20.22347","0.00044","90","","90","","120","","523.023","0.019","300","","300","","","","","","","","","4","R -3 m :H","-R 3 2""","166","","","","- Ba1.16 O12 P3 Sr3.34 -","- Ba1.164 O12 P3 Sr3.336 -","- Ba2.328 O24 P6 Sr6.672 -","2","0.0555556","","Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu","Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets","The Journal of Physical Chemistry C","2015","119","0","2038","2045","10.1021/jp509743r","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","2.38","2.341","","","","","","","has coordinates","205493","2020-10-21","18:00:00",""
"1529463","5.387993","0.000028","5.387993","0.000028","19.78604","0.00011","90","","90","","120","","497.443","0.005","300","","300","","","","","","","","","3","R -3 m :H","-R 3 2""","166","","","","- O8 P2 Sr3 -","- O8 P2 Sr3 -","- O24 P6 Sr9 -","3","0.0833333","","Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu","Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets","The Journal of Physical Chemistry C","2015","119","0","2038","2045","10.1021/jp509743r","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","1.99","1.041","","","","","","","has coordinates,has Fobs","215051","2020-10-21","18:00:00",""
"1529464","10.66855","0.0002","10.66855","0.0002","38.9832","0.00084","90","","90","","120","","3842.54","0.13","300","","300","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- Ca0.5 O4 P Sr1.05 -","- Ca0.500143 O4 P Sr1.05343 -","- Ca21.006 O168 P42 Sr44.244 -","42","2.33333","","Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu","Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets","The Journal of Physical Chemistry C","2015","119","0","2038","2045","10.1021/jp509743r","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","5.07","2.145","","","","","","","has coordinates,has Fobs","205493","2020-10-21","18:00:00",""
"1529465","10.56198","0.00031","10.56198","0.00031","38.0712","0.0013","90","","90","","120","","3678.1","0.2","300","","300","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- Ca O4 P Sr0.43 -","- Ca1.00029 O4 P Sr0.426 -","- Ca42.012 O168 P42 Sr17.892 -","42","2.33333","","Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu","Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets","The Journal of Physical Chemistry C","2015","119","0","2038","2045","10.1021/jp509743r","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","4.45","1.665","","","","","","","has coordinates,has Fobs","205493","2020-10-21","18:00:00",""
"1529466","10.4414","0.0002","10.4414","0.0002","37.4208","0.00083","90","","90","","120","","3533.14","0.12","300","","300","","","","","","","","","3","R 3 c :H","R 3 -2""c","161","","","","- Ca11 O28 P7 -","- Ca11 O28 P7 -","- Ca66 O168 P42 -","6","0.333333","","Haipeng Ji; Zhaohui Huang; Zhiguo Xia; Maxim S. Molokeev; Victor V. Atuchin; Minghao Fang; Yangai Liu","Discovery of New Solid Solution Phosphors via Cation Substitution-Dependent Phase Transition in M3(PO4)2:Eu2+ (M = Ca/Sr/Ba) Quasi-Binary Sets","The Journal of Physical Chemistry C","2015","119","0","2038","2045","10.1021/jp509743r","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","4.4","1.408","","","","","","","has coordinates,has Fobs","205493","2020-10-21","18:00:00",""
"1529489","9.55299","0.00024","9.55299","0.00024","7.21426","0.00023","90","","90","","120","","570.17","0.03","300","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- B La5 O13 Si2 -","- B La5 O13 Si2 -","- B2 La10 O26 Si4 -","2","0.166667","","Zhiguo Xia; Maxim S. Molokeev; Won Bin Im; Sanjith Unithrattil; Quanlin Liu","Crystal Structure and Photoluminescence Evolution of La5(Si2+xB1-x)(O13-xNx):Ce3+ Solid Solution Phosphors","The Journal of Physical Chemistry C","2015","119","17","9488","9495","10.1021/acs.jpcc.5b01211","powder diffraction","","1.83515","neutron","","","","","","","","","1.98","2.31","","","","","","","has coordinates,has Fobs","205493","2020-10-21","18:00:00",""
"1529490","9.71207","0.00023","9.71207","0.00023","7.18946","0.0002","90","","90","","120","","587.29","0.03","300","","300","","","","","","","","","4","P 63/m","-P 6c","176","","","","- La5 N O12 Si3 -","- La5 N1.0002 O11.9998 Si3 -","- La10 N2.0004 O23.9996 Si6 -","2","0.166667","","Zhiguo Xia; Maxim S. Molokeev; Won Bin Im; Sanjith Unithrattil; Quanlin Liu","Crystal Structure and Photoluminescence Evolution of La5(Si2+xB1-x)(O13-xNx):Ce3+ Solid Solution Phosphors","The Journal of Physical Chemistry C","2015","119","17","9488","9495","10.1021/acs.jpcc.5b01211","powder diffraction","neutron","1.83515","neutron","","","","","","","","","3.45","3.483","","","","","","","has coordinates,has Fobs","205493","2020-10-21","18:00:00",""
"1542266","10.1949","0.0008","8.4085","0.0007","35.446","0.003","90","","96.69","0.0011","90","","3017.9","0.4","173","2","173","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C14 H22 F12 Mg N2 O13 S4 -","- C14 H22 F12 Mg N2 O13 S4 -","- C56 H88 F48 Mg4 N8 O52 S16 -","4","1","","Terada, Shoshi; Mandai, Toshihiko; Suzuki, Soma; Tsuzuki, Seiji; Watanabe, Katsuya; Kamei, Yutaro; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Thermal and Electrochemical Stability of Tetraglyme‒Magnesium Bis(trifluoromethanesulfonyl)amide Complex: Electric Field Effect of Divalent Cation on Solvate Stability","The Journal of Physical Chemistry C","2016","120","3","1353","","10.1021/acs.jpcc.5b09779","","","0.71073","MoKα","","0.0623","0.0389","","","0.0787","0.0911","","","","","","1.015","","","","has coordinates","175801","2020-10-21","18:00:00",""
"1542288","7.872","0.0009","7.872","0.0009","7.3258","0.001","90","","90","","120","","393.15","0.08","293","2","293","2","","","","","","","","3","P 63/m","-P 6c","176","","","","- Fe2 O9 Se3 -","- Fe2 O9 Se3 -","- Fe4 O18 Se6 -","2","0.166667","","Kovrugin, Vadim M.; Gordon, Elijah E.; Kasapbasi, Esra E.; Whangbo, Myung-Hwan; Colmont, Marie; Siidra, Oleg I.; Colis, Silviu; Krivovichev, Sergey V.; Mentré, Olivier","Bonding Scheme, Hydride Character, and Magnetic Paths of (HPO3)2‒Versus (SeO3)2‒Building Units in Solids","The Journal of Physical Chemistry C","2016","120","3","1650","","10.1021/acs.jpcc.5b10889","","","0.71073","MoKα","","0.0157","0.0141","","","0.0308","0.0311","","","","","","1.098","","","","has coordinates","177424","2020-10-21","18:00:00",""
"1542289","8.0195","0.0002","8.0195","0.0002","7.37","0.0002","90","","90","","120","","410.481","0.018","293","2","293","2","","","","","","","","4","P 63/m","-P 6c","176","","","","- Fe2 H3 O9 P3 -","- Fe2 H3 O9 P3 -","- Fe4 H6 O18 P6 -","2","0.166667","","Kovrugin, Vadim M.; Gordon, Elijah E.; Kasapbasi, Esra E.; Whangbo, Myung-Hwan; Colmont, Marie; Siidra, Oleg I.; Colis, Silviu; Krivovichev, Sergey V.; Mentré, Olivier","Bonding Scheme, Hydride Character, and Magnetic Paths of (HPO3)2‒Versus (SeO3)2‒Building Units in Solids","The Journal of Physical Chemistry C","2016","120","3","1650","","10.1021/acs.jpcc.5b10889","","","0.71073","MoKα","","0.0154","0.0133","","","0.0413","0.0433","","","","","","1.249","","","","has coordinates","177424","2020-10-21","18:00:00",""
"1542290","10.7568","0.0008","11.9888","0.0009","14.3677","0.0012","90","","108.538","0.003","90","","1756.7","0.2","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C15 H9 Cl3 N3 O3 Re -","- C15 H9 Cl3 N3 O3 Re -","- C60 H36 Cl12 N12 O12 Re4 -","4","1","","Clark, Melissa L.; Rudshteyn, Benjamin; Ge, Aimin; Chabolla, Steven A.; Machan, Charles W.; Psciuk, Brian T.; Song, Jia; Canzi, Gabriele; Lian, Tianquan; Batista, Victor S.; Kubiak, Clifford P.","Orientation of Cyano-Substituted Bipyridine Re(I)fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces","The Journal of Physical Chemistry C","2016","120","3","1657","","10.1021/acs.jpcc.5b10912","","","0.71073","MoKα","","0.019","0.0148","","","0.0277","0.0287","","","","","","1.0388","","","","has coordinates","177425","2020-10-21","18:00:00",""
"1542291","8.3755","0.001","11.7615","0.0014","19.164","0.002","90","","100.728","0.005","90","","1854.8","0.4","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C16 H8 Cl3 N4 O3 Re -","- C16 H8 Cl3 N4 O3 Re -","- C64 H32 Cl12 N16 O12 Re4 -","4","1","","Clark, Melissa L.; Rudshteyn, Benjamin; Ge, Aimin; Chabolla, Steven A.; Machan, Charles W.; Psciuk, Brian T.; Song, Jia; Canzi, Gabriele; Lian, Tianquan; Batista, Victor S.; Kubiak, Clifford P.","Orientation of Cyano-Substituted Bipyridine Re(I)fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces","The Journal of Physical Chemistry C","2016","120","3","1657","","10.1021/acs.jpcc.5b10912","","","0.71073","MoKα","","0.0279","0.0228","","","0.0492","0.0518","","","","","","1.0383","","","","has coordinates","177425","2020-10-21","18:00:00",""
"1542417","19.9909","0.0006","37.6313","0.0011","11.8656","0.0004","90","","93.9256","0.0014","90","","8905.4","0.5","100","","100","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","[Cu(t-butylPyridine)4(triflate)2]","","","- C38 H52.2 Cu F6 N4 O6.1 S2 -","- C38 H52.197 Cu F6 N4 O6.0985 S2 -","- C304 H417.576 Cu8 F48 N32 O48.788 S16 -","8","2","","Hoffeditz, William L.; Katz, Michael J.; Deria, Pravas; Cutsail III, George E.; Pellin, Michael J.; Farha, Omar K.; Hupp, Joseph T.","One Electron Changes Everything. A Multispecies Copper Redox Shuttle for Dye-Sensitized Solar Cells","The Journal of Physical Chemistry C","2016","120","7","3731","","10.1021/acs.jpcc.6b01020","","","0.71073","MoKα","","0.1616","0.0833","","0.2319","0.1792","0.1722","","","","","","1.0025","","","","has coordinates,has disorder","177423","2020-10-21","18:00:00",""
"1543239","9.7156","0.0002","12.4425","0.0003","14.4092","0.0003","99.2448","0.0019","98.284","0.002","98.193","0.002","1676.66","0.07","295","2","295","2","","","","","","","","7","P -1","-P 1","2","","","","- C35 H31 F6 Ir N4 O3 P -","- C35 H31 F6 Ir N4 O3 P -","- C70 H62 F12 Ir2 N8 O6 P2 -","2","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0449","0.036","","","0.08","0.0837","","","","","","1.021","","","","has coordinates","182484","2020-10-21","18:00:00",""
"1543240","9.5479","0.0005","30.4524","0.0013","12.3038","0.0005","90","","95.045","0.004","90","","3563.6","0.3","295","0.2","295","0.2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C36 H24 F10 Ir N4 O4 P -","- C36 H24 F10 Ir N4 O4 P -","- C144 H96 F40 Ir4 N16 O16 P4 -","4","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0601","0.046","","","0.0991","0.1034","","","","","","1.11","","","","has coordinates","182485","2020-10-21","18:00:00",""
"1543241","9.9615","0.0005","24.4176","0.0008","14.2131","0.0006","90","","97.634","0.005","90","","3426.5","0.3","295","0.2","295","0.2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H18 F12 Ir N4 P -","- C32 H18 F12 Ir N4 P -","- C128 H72 F48 Ir4 N16 P4 -","4","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0907","0.0537","","","0.1103","0.1206","","","","","","0.996","","","","has coordinates","182486","2020-10-21","18:00:00",""
"1543242","12.246","0.0007","13.3943","0.0009","22.4079","0.0012","90","","105.858","0.006","90","","3535.6","0.4","295","0.2","295","0.2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C35 H24 Cl2 F6 Ir N6 P -","- C35 H24 Cl2 F6 Ir N6 P -","- C140 H96 Cl8 F24 Ir4 N24 P4 -","4","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0561","0.0394","","","0.0951","0.1063","","","","","","1.073","","","","has coordinates","182487","2020-10-21","18:00:00",""
"1543373","28.678","0.004","9.1487","0.0011","44.801","0.006","90","","98.503","0.005","90","","11625","3","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C117 H86 Au4 Cl2 O4 P4 -","- C117 H86 Au4 Cl2 O4 P4 -","- C468 H344 Au16 Cl8 O16 P16 -","4","0.5","","Kondrasenko, Ilya; Chung, Kun-you; Chen, Yi-Ting; Koivistoinen, Juha; Grachova, Elena V.; Karttunen, Antti J.; Chou, Pi-Tai; Koshevoy, Igor O.","Harnessing Fluorescence versus Phosphorescence Ratio via Ancillary Ligand Fine-Tuned MLCT Contribution","The Journal of Physical Chemistry C","2016","120","22","12196","","10.1021/acs.jpcc.6b03064","","","0.71073","MoKα","","0.0633","0.0418","","","0.0919","0.0986","","","","","","1.012","","","","has coordinates","301779","2025-08-18","16:06:47",""
"1543392","14.5322","0.0006","18.0326","0.0006","19.3503","0.0007","90","","94.619","0.004","90","","5054.3","0.3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C98 H95 Mo4 N13 O15 -","- C98 H95 Mo4 N13 O15 -","- C196 H190 Mo8 N26 O30 -","2","0.5","","Yu, Wei Yong; Meng, Miao; Lei, Hao; He, Xue Dan; Liu, Chun Y.","Optical Determination of Electron Transfer Dynamics and Kinetics for Asymmetrical [Mo2]‒ph‒[Mo2] Systems","The Journal of Physical Chemistry C","2016","120","23","12411","","10.1021/acs.jpcc.6b03792","","","1.54178","CuKα","","0.0682","0.0535","","","0.1207","0.1286","","","","","","1.074","","","","has coordinates,has disorder","183594","2020-10-21","18:00:00",""
"1543393","14.2854","0.0004","17.7654","0.0004","19.3037","0.0003","90","","93.602","0.002","90","","4889.33","0.19","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C98 H96 Mo4 N14 O14 -","- C98 H94 Mo4 N14 O14 -","- C196 H188 Mo8 N28 O28 -","2","0.5","","Yu, Wei Yong; Meng, Miao; Lei, Hao; He, Xue Dan; Liu, Chun Y.","Optical Determination of Electron Transfer Dynamics and Kinetics for Asymmetrical [Mo2]‒ph‒[Mo2] Systems","The Journal of Physical Chemistry C","2016","120","23","12411","","10.1021/acs.jpcc.6b03792","","","1.54178","CuKα","","0.0625","0.0523","","","0.139","0.1462","","","","","","1.044","","","","has coordinates,has disorder","183594","2020-10-21","18:00:00",""
"1543394","14.4182","0.0005","17.6154","0.0006","19.5327","0.0005","90","","94.294","0.003","90","","4947","0.3","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C99.6 H100.2 Cl3.2 Mo4 N15 O13 -","- C99.6 H96.2 Cl3.2 Mo4 N15 O13 -","- C199.2 H192.4 Cl6.4 Mo8 N30 O26 -","2","0.5","","Yu, Wei Yong; Meng, Miao; Lei, Hao; He, Xue Dan; Liu, Chun Y.","Optical Determination of Electron Transfer Dynamics and Kinetics for Asymmetrical [Mo2]‒ph‒[Mo2] Systems","The Journal of Physical Chemistry C","2016","120","23","12411","","10.1021/acs.jpcc.6b03792","","","1.54178","CuKα","","0.0912","0.0518","","","0.1183","0.142","","","","","","0.998","","","","has coordinates,has disorder","183594","2020-10-21","18:00:00",""
"1543471","14.7","0.005","14.543","0.005","22.914","0.005","90","","100.884","0.005","90","","4810","3","210","2","210","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H8.75 K4 O9.125 -","- C24 H8.75 K4 O9.125 -","- C192 H70 K32 O73 -","8","2","","Sikdar, Nivedita; Dutta, Dipak; Haldar, Ritesh; Ray, Turjya; Hazra, Arpan; Bhattacharyya, Aninda Jiban; Maji, Tapas Kumar","Coordination-Driven Fluorescent J-Aggregates in a Perylenetetracarboxylate-Based MOF: Permanent Porosity and Proton Conductivity","The Journal of Physical Chemistry C","2016","120","25","13622","","10.1021/acs.jpcc.6b04347","","","0.71073","MoKα","","0.0813","0.0726","","","0.2024","0.2115","","","","","","1.022","","","","has coordinates,has disorder","186650","2020-10-21","18:00:00",""
"1544223","5.589","0.006","5.589","0.006","4.68","0.005","90","","90","","90","","146.2","0.3","296","2","296","2","470000","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","urea","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Olejniczak, Anna; Ostrowska, Kinga; Katrusiak, Andrzej","H-Bond Breaking in High-Pressure Urea","The Journal of Physical Chemistry C","2009","113","35","15761","","10.1021/jp904942c","","","0.71073","MoKα","","0.0711","0.0645","","","0.2434","0.2572","","","","","","1.273","","","","has coordinates","301779","2025-08-18","16:06:48",""
"1544224","3.6235","0.0011","8.272","0.004","8.844","0.004","90","","90","","90","","265.09","0.19","296","2","296","2","800000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","urea","urea","","- C H4 N2 O -","- C H4 N2 O -","- C4 H16 N8 O4 -","4","1","","Olejniczak, Anna; Ostrowska, Kinga; Katrusiak, Andrzej","H-Bond Breaking in High-Pressure Urea","The Journal of Physical Chemistry C","2009","113","35","15761","","10.1021/jp904942c","","","0.71073","MoKα","","0.0579","0.0538","","","0.1194","0.1215","","","","","","1.187","","","","has coordinates","301779","2025-08-18","16:06:48",""
"1544225","3.539","0.0007","8.234","0.0016","8.79","0.0018","90","","90","","90","","256.14","0.09","296","2","296","2","1480000","","","","","","","4","P 21 21 21","P 2ac 2ab","19","urea","urea","","- C H4 N2 O -","- C H4 N2 O -","- C4 H16 N8 O4 -","4","1","","Olejniczak, Anna; Ostrowska, Kinga; Katrusiak, Andrzej","H-Bond Breaking in High-Pressure Urea","The Journal of Physical Chemistry C","2009","113","35","15761","","10.1021/jp904942c","","","0.71073","MoKα","","0.0395","0.0344","","","0.0868","0.09","","","","","","1.171","","","","has coordinates","301779","2025-08-18","16:06:48",""
"1544226","3.414","0.003","7.36","0.008","4.606","0.01","90","","90","","90","","115.7","0.3","296","2","296","2","3100000","","","","","","","4","P 21 21 2","P 2 2ab","18","urea","urea","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.5","","Olejniczak, Anna; Ostrowska, Kinga; Katrusiak, Andrzej","H-Bond Breaking in High-Pressure Urea","The Journal of Physical Chemistry C","2009","113","35","15761","","10.1021/jp904942c","","","0.71073","MoKα","","0.0573","0.0332","","","0.0661","0.0839","","","","","","1.217","","","","has coordinates","301779","2025-08-18","16:06:48",""
"1544298","17.9549","0.0011","5.7818","0.0003","55.027","0.003","90","","91.498","0.005","90","","5710.5","0.6","150","2","150","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C38 H26 N2 S -","- C38 H26 N2 S -","- C304 H208 N16 S8 -","8","1","","Jadhav, Thaksen; Dhokale, Bhausaheb; Patil, Yuvraj; Mobin, Shaikh M.; Misra, Rajneesh","Multi-Stimuli Responsive Donor–Acceptor Tetraphenylethylene Substituted Benzothiadiazoles","The Journal of Physical Chemistry C","2016","120","42","24030","","10.1021/acs.jpcc.6b09015","","","1.5418","CuKα","","0.1152","0.0788","","","0.2292","0.2809","","","","","","1.066","","","","has coordinates","301779","2025-08-18","16:06:48",""
"1544299","5.9323","0.0003","9.0092","0.0005","28.6842","0.0016","91.068","0.004","90.99","0.004","101.891","0.004","1499.53","0.14","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C39 H28 N2 S -","- C39 H28 N2 S -","- C78 H56 N4 S2 -","2","1","","Jadhav, Thaksen; Dhokale, Bhausaheb; Patil, Yuvraj; Mobin, Shaikh M.; Misra, Rajneesh","Multi-Stimuli Responsive Donor–Acceptor Tetraphenylethylene Substituted Benzothiadiazoles","The Journal of Physical Chemistry C","2016","120","42","24030","","10.1021/acs.jpcc.6b09015","","","0.71073","MoKα","","0.0967","0.061","","","0.1419","0.1647","","","","","","1.097","","","","has coordinates","301779","2025-08-18","16:06:48",""
"1544750","18.6824","0.001","9.7571","0.0005","27.8985","0.001","90","","93.921","0.002","90","","5073.6","0.4","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C40 H32 Bi2 Cl12 N8 -","- C40 H32 Bi2 Cl12 N8 -","- C160 H128 Bi8 Cl48 N32 -","4","1","","Wagner, Bettina; Dehnhardt, Natalie; Schmid, Martin; Klein, Benedikt P.; Ruppenthal, Lukas; Müller, Philipp; Zugermeier, Malte; Gottfried, J. Michael; Lippert, Sina; Halbich, Marc-Uwe; Rahimi-Iman, Arash; Heine, Johanna","Color Change Effect in an Organic‒Inorganic Hybrid Material Based on a Porphyrin Diacid","The Journal of Physical Chemistry C","2016","","","","","10.1021/acs.jpcc.6b11188","","","0.71073","MoKα","","0.0525","0.0376","","","0.0678","0.0717","","","","","","1.033","","","","has coordinates","188997","2020-10-21","18:00:00",""
"1545186","24.664","0.0003","24.664","0.0003","24.664","0.0003","90","","90","","90","","15003.4","0.3","323","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","","Faujasite-NaY","- Al56 H600 Na56 O684 Si136 -","- Al55.9872 Na55.5917 O505.505 Sa6.64096 Si136.013 -","- Al55.9872 Na55.5917 O505.505 Sa6.64096 Si136.013 -","1","0.00520833","","Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin","Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction","The Journal of Physical Chemistry C","2017","121","5","2755","","10.1021/acs.jpcc.6b11111","","","","","","","","","","","","","","","","","","","","","has coordinates","193605","2020-10-21","18:00:00",""
"1545415","24.7765","0.0003","24.7765","0.0003","24.7765","0.0003","90","","90","","90","","15209.7","0.3","323","","","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","Faujasite-NaY","- Al56 Na56 O384 Si136 -","- Al55.9872 Na47.9654 O401.892 Sa0.68352 Si136.013 -","- Al55.9872 Na47.9654 O401.892 Sa0.68352 Si136.013 -","1","0.00520833","","Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin","Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction","The Journal of Physical Chemistry C","2017","121","5","2755","","10.1021/acs.jpcc.6b11111","","","","","","","","","","","","","","","","","","","","","has coordinates","193319","2020-10-21","18:00:00",""
"1545416","24.6654","0.0004","24.6654","0.0004","24.6654","0.0004","90","","90","","90","","15006","0.4","183","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","","Faujasite-NaY","- Al56 H600 Na56 O684 Si136 -","- Al55.9872 Na56.9549 O556.118 Sa4.4 Si136.013 -","- Al55.9872 Na56.9549 O556.118 Sa4.4 Si136.013 -","1","0.00520833","","Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin","Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction","The Journal of Physical Chemistry C","2017","121","5","2755","","10.1021/acs.jpcc.6b11111","","","","","","","","","","","","","","","","","","","","","has coordinates","193320","2020-10-21","18:00:00",""
"1545417","24.6792","0.0003","24.6792","0.0003","24.6792","0.0003","90","","90","","90","","15031.2","0.3","323","","","","","","","","","","","5","F d -3 m :2","-F 4vw 2vw 3","227","","","Faujasite-NaY","- Al56 H300 Na56 O534 Si136 -","- Al55.9872 Na56.3443 O460.358 Sa2.01344 Si136.013 -","- Al55.9872 Na56.3443 O460.358 Sa2.01344 Si136.013 -","1","0.00520833","","Perez, Carlos A. C.; de Resende, Neuman S.; Salim, Vera M. M.; Schmal, Martin","Water Interaction in Faujasite Probed by in Situ X-ray Powder Diffraction","The Journal of Physical Chemistry C","2017","121","5","2755","","10.1021/acs.jpcc.6b11111","","","","","","","","","","","","","","","","","","","","","has coordinates","193321","2020-10-21","18:00:00",""
"1545418","10.4528","0.00017","6.38673","0.0001","10.87638","0.00019","90","","90","","90","","726.1","0.02","293","","293","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Co F Li2 O4 P -","- Co F Li2 O4 P -","- Co8 F8 Li16 O32 P8 -","8","1","","Fedotov, Stanislav S.; Kabanov, Artem A.; Kabanova, Natalia A.; Blatov, Vladislav A.; Zhugayevych, Andriy; Abakumov, Artem M.; Khasanova, Nellie R.; Antipov, Evgeny V.","Crystal Structure and Li-Ion Transport in Li2CoPO4F High-Voltage Cathode Material for Li-Ion Batteries","The Journal of Physical Chemistry C","2017","121","6","3194","","10.1021/acs.jpcc.6b11027","powder diffraction","neutron","1.494","neutrons","","0.0145","0.0145","","0.0186","0.0186","","","","1.82","","","","","","","has coordinates","288316","2023-12-14","16:51:45",""
"1545588","7.1933","0.0009","8.0044","0.001","9.0183","0.0012","81.181","0.006","89.31","0.006","87.721","0.005","512.7","0.11","279","","279","","","","","","","","","4","P -1","-P 1","2","","","","- C26 H12 N4 S2 -","- C26 H12 N4 S2 -","- C26 H12 N4 S2 -","1","0.5","","Sato, Ryonosuke; Dogishi, Masaki; Higashino, Toshiki; Kadoya, Tomofumi; Kawamoto, Tadashi; Mori, Takehiko","Charge-Transfer Complexes of Benzothienobenzothiophene with Tetracyanoquinodimethane and the n-Channel Organic Field-Effect Transistors","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b00902","","","1.54187","CuKα","","","0.0966","","","","0.2708","","","","","","0.96","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1545589","7.1608","0.0007","7.9489","0.0012","9.1084","0.0012","80.928","0.011","89.567","0.011","87.878","0.012","511.62","0.12","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C26 H10 F2 N4 S2 -","- C26 H10 F2 N4 S2 -","- C26 H10 F2 N4 S2 -","1","0.5","","Sato, Ryonosuke; Dogishi, Masaki; Higashino, Toshiki; Kadoya, Tomofumi; Kawamoto, Tadashi; Mori, Takehiko","Charge-Transfer Complexes of Benzothienobenzothiophene with Tetracyanoquinodimethane and the n-Channel Organic Field-Effect Transistors","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b00902","","","0.71069","MoKα","","","0.0534","","","","0.1467","","","","","","0.969","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1545590","7.1911","0.0013","8.039","0.003","9.156","0.003","80.96","0.03","89.226","0.019","88.727","0.019","522.6","0.3","295","","295","","","","","","","","","5","P -1","-P 1","2","","","","- C26 H10 F2 N4 Se2 -","- C26 H10 F2 N4 Se2 -","- C26 H10 F2 N4 Se2 -","1","0.5","","Sato, Ryonosuke; Dogishi, Masaki; Higashino, Toshiki; Kadoya, Tomofumi; Kawamoto, Tadashi; Mori, Takehiko","Charge-Transfer Complexes of Benzothienobenzothiophene with Tetracyanoquinodimethane and the n-Channel Organic Field-Effect Transistors","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b00902","","","0.71069","MoKα","","","0.0555","","","","0.1417","","","","","","0.965","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1545591","7.9628","0.0014","7.062","0.004","19.111","0.004","90","","99.328","0.014","90","","1060.5","0.7","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H8 F4 N4 S2 -","- C26 H8 F4 N4 S2 -","- C52 H16 F8 N8 S4 -","2","0.5","","Sato, Ryonosuke; Dogishi, Masaki; Higashino, Toshiki; Kadoya, Tomofumi; Kawamoto, Tadashi; Mori, Takehiko","Charge-Transfer Complexes of Benzothienobenzothiophene with Tetracyanoquinodimethane and the n-Channel Organic Field-Effect Transistors","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b00902","","","0.71069","MoKα","","","0.0505","","","","0.1443","","","","","","0.991","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1545776","16.3409","0.0006","9.0662","0.0003","35.1804","0.0013","90","","101.985","0.004","90","","5098.4","0.3","99.9","0.2","99.9","0.2","","","","","","","","2","I 1 2/a 1","-I 2ya","15","","","","- C64 H82 -","- C64 H82 -","- C256 H328 -","4","0.5","","Ivanov, Maxim V.; Thakur, Khushabu; Boddeda, Anitha; Wang, Denan; Rathore, Rajendra","Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic Coupling in Isomeric Polypyrene Wires","The Journal of Physical Chemistry C","2017","121","17","9202","","10.1021/acs.jpcc.7b02264","","x-ray","1.54184","CuKα","","0.0832","0.0542","","","0.153","0.1822","","","","","","1.023","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1545794","6.024","0.0002","12.4238","0.0004","20.231","0.0006","78.658","0.002","86.669","0.002","78.084","0.002","1452.31","0.08","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C68 H78 N2 O2 S4 -","- C68 H78 N2 O2 S4 -","- C68 H78 N2 O2 S4 -","1","0.5","","Ganguly, Anindya; Zhu, Jianfeng; Kelly, Timothy L.","Effect of Cross-Conjugation on Derivatives of Benzoisoindigo, an Isoindigo Analogue with an Extended π-System","The Journal of Physical Chemistry C","2017","121","17","9110","","10.1021/acs.jpcc.7b00742","","","0.71073","MoKα","","0.118","0.0956","","","0.2719","0.2978","","","","","","1.039","","","","has coordinates,has disorder","301779","2025-08-18","16:06:50",""
"1545874","8.9922","0.0004","9.6614","0.0005","10.2093","0.0005","90","","105.422","0.001","90","","855.02","0.07","113","","113","","","","","","","","","7","P 1 21/a 1","-P 2yab","14","Li[C2C1im][N(SO2F)2]2","lithium 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)amide","","- C6 H11 F4 Li N4 O8 S4 -","- C6 H11 F4 Li N4 O8 S4 -","- C12 H22 F8 Li2 N8 O16 S8 -","2","0.5","","Matsumoto, Kazuhiko; Nishiwaki, Erisa; Hosokawa, Takafumi; Tawa, Shinya; Nohira, Toshiyuki; Hagiwara, Rika","Thermal, Physical, and Electrochemical Properties of Li[N(SO2F)2]-[1-Ethyl-3-methylimidazolium][N(SO2F)2] Ionic Liquid Electrolytes for Li Secondary Batteries Operated at Room and Intermediate Temperatures","The Journal of Physical Chemistry C","2017","121","17","9209","","10.1021/acs.jpcc.7b02296","","","0.71073","MoKα","","0.0325","0.0305","","","0.0856","0.0867","","","","","","1.13","","","","has coordinates,has disorder","301779","2025-08-18","16:06:50",""
"1545926","7.75029","0.00012","34.4156","0.0005","9.25694","0.00017","90","","94.6142","0.0015","90","","2461.11","0.07","100","0.1","100","0.1","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C32 H42 -","- C32 H42 -","- C128 H168 -","4","1","","Ivanov, Maxim V.; Thakur, Khushabu; Boddeda, Anitha; Wang, Denan; Rathore, Rajendra","Nodal Arrangement of HOMO Controls the Turning On/Off the Electronic Coupling in Isomeric Polypyrene Wires","The Journal of Physical Chemistry C","2017","121","17","9202","","10.1021/acs.jpcc.7b02264","","x-ray","1.54184","CuKα","","0.0504","0.0403","","","0.1106","0.1201","","","","","","1.071","","","","has coordinates","301779","2025-08-18","16:06:50",""
"1546093","24.2286","0.0011","5.6429","0.0002","7.6125","0.0003","90","","90","","90","","1040.78","0.07","123","2","123","2","","","","","","","","3","P c a 21","P 2c -2ac","29","PC","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Jhun, Byung Hak; Yi, Seung Yeon; Jeong, Donghyun; Cho, Jaeheung; Park, Soo Young; You, Youngmin","Aggregation of an n–π* Molecule Induces Fluorescence Turn-on","The Journal of Physical Chemistry C","2017","121","21","11907","","10.1021/acs.jpcc.7b02797","","","0.71073","MoKa","","0.066","0.0518","","","0.1445","0.1547","","","","","","1.173","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546144","8.794","0.007","10.086","0.008","12.604","0.009","76.44","0.03","78.13","0.03","79.99","0.03","1054.2","1.4","93","","93","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H20 Br2 Mn N3 O5 -","- C20 H20 Br2 Mn N3 O5 -","- C40 H40 Br4 Mn2 N6 O10 -","2","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.067","","","","0.1945","","","","","","1.059","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546145","8.7051","0.0007","15.844","0.0007","14.3082","0.0014","90","","111.219","0.004","90","","1839.6","0.3","123","","123","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H22 Mn N3 O5 -","- C20 H22 Mn N3 O5 -","- C80 H88 Mn4 N12 O20 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0272","","","","0.0723","","","","","","1.039","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546146","7.8995","0.0004","19.6273","0.0011","14.075","0.0008","90","","103.223","0.001","90","","2124.4","0.2","90","2","90","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C21 H20 Cl2 Mn N3 O2 S -","- C21 H20 Cl2 Mn N3 O2 S -","- C84 H80 Cl8 Mn4 N12 O8 S4 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0734","0.041","","","0.0746","0.0842","","","","","","0.988","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546147","7.3227","0.0013","16.417","0.003","20.421","0.004","90","","107.009","0.0018","90","","2347.6","0.8","103","","103","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C22 H28 Cl Mn N2 O9 -","- C22 H28 Cl Mn N2 O9 -","- C88 H112 Cl4 Mn4 N8 O36 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.044","","","","0.1242","","","","","","1.047","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546148","14.2637","0.0005","17.4799","0.0006","17.7014","0.0006","90","","90","","90","","4413.5","0.3","100","","100","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C22 H26 Mn N2 O6 Re -","- C22 H26 Mn N2 O6 Re -","- C176 H208 Mn8 N16 O48 Re8 -","8","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0227","0.0196","","","0.0468","0.0477","","","","","","1.161","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546149","8.428","0.006","14.1","0.009","19.038","0.013","90","","97.917","0.008","90","","2241","3","103","","103","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C21 H20 Br2 Mn N3 O2 S -","- C21 H20 Br2 Mn N3 O2 S -","- C84 H80 Br8 Mn4 N12 O8 S4 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0505","","","","0.1075","","","","","","1.099","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546150","7.3187","0.0004","20.537","0.001","16.1889","0.0008","90","","95.132","0.001","90","","2423.5","0.2","90","","90","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C22 H28 F6 Mn N2 O5 P -","- C22 H28 F6 Mn N2 O5 P -","- C88 H112 F24 Mn4 N8 O20 P4 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0512","0.0354","","","0.0805","0.0865","","","","","","1.029","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546151","8.1","0.005","11.44","0.007","12.45","0.007","71.154","0.013","73.375","0.014","86.565","0.016","1045.5","1.1","103","","103","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H20 Br2 Mn N5 O2 -","- C20 H20 Br2 Mn N5 O2 -","- C40 H40 Br4 Mn2 N10 O4 -","2","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.026","","","","0.0704","","","","","","1.047","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546152","9.223","0.004","13.875","0.006","16.951","0.007","90","","101.021","0.006","90","","2129.2","1.6","103","","103","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H26 Mn N3 O7 -","- C22 H26 Mn N3 O7 -","- C88 H104 Mn4 N12 O28 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0671","","","","0.176","","","","","","1.156","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546153","7.3962","0.0011","15.437","0.002","19.592","0.003","90","","90","","90","","2236.9","0.6","93","","93","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H28 Cl Mn N2 O7 -","- C22 H28 Cl Mn N2 O7 -","- C88 H112 Cl4 Mn4 N8 O28 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0601","0.0456","","","0.0919","0.0972","","","","","","1.073","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546154","15.9799","0.0004","15.253","0.0004","17.7327","0.0005","90","","90","","90","","4322.2","0.2","100","","100","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C23 H26 Mn N3 O2 S -","- C23 H26 Mn N3 O2 S -","- C184 H208 Mn8 N24 O16 S8 -","8","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0397","0.0296","","","0.074","0.0793","","","","","","1.034","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546155","8.08","0.005","11.412","0.007","12.082","0.007","71.822","0.014","73.52","0.014","86.773","0.017","1014.4","1.1","103","","103","","","","","","","","","6","P -1","-P 1","2","","","","- C20 H20 Cl2 Mn N5 O2 -","- C20 H20 Cl2 Mn N5 O2 -","- C40 H40 Cl4 Mn2 N10 O4 -","2","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0237","","","","0.0643","","","","","","1.063","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546156","7.416","0.007","17.927","0.016","18.623","0.017","90","","93.457","0.011","90","","2471","4","103","","103","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C23 H28 F3 Mn N2 O8 S -","- C23 H28 F3 Mn N2 O8 S -","- C92 H112 F12 Mn4 N8 O32 S4 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0744","","","","0.1725","","","","","","1.125","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546157","14.7377","0.0007","16.7073","0.0008","18.4223","0.0009","90","","90","","90","","4536.1","0.4","103","2","103","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C22 H26 Mn N2 O8 Re -","- C22 H26 Mn N2 O8 Re -","- C176 H208 Mn8 N16 O64 Re8 -","8","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0565","0.0531","","","0.1031","0.1043","","","","","","1.329","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546158","8.7807","0.0014","14.932","0.0016","17.271","0.003","90","","102.122","0.006","90","","2214","0.6","103","","103","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C23 H26 Mn N3 O4 S -","- C23 H26 Mn N3 O4 S -","- C92 H104 Mn4 N12 O16 S4 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0413","","","","0.119","","","","","","1.075","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546159","7.324","0.003","15.433","0.007","19.273","0.008","90","","90.0406","0.0014","90","","2178.5","1.6","103","","103","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H22 Cl3 Mn N2 O7 -","- C20 H22 Cl3 Mn N2 O7 -","- C80 H88 Cl12 Mn4 N8 O28 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0286","","","","0.0693","","","","","","1.066","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546160","8.741","0.005","18.116","0.009","13.841","0.007","90","","100.912","0.005","90","","2152","2","93","","93","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H20 Cl2 Mn N2 O6 Re -","- C20 H20 Cl2 Mn N2 O6 Re -","- C80 H80 Cl8 Mn4 N8 O24 Re4 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.7107","MoKα","","","0.0166","","","","0.0544","","","","","","1.21","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546161","16.719","0.0006","14.5578","0.0005","17.9507","0.0006","90","","104.338","0.001","90","","4233","0.3","90","","90","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C44 H52 Mn2 N10 O8 -","- C44 H52 Mn2 N10 O8 -","- C176 H208 Mn8 N40 O32 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0465","0.0328","","","0.08","0.0859","","","","","","1.043","","","","has coordinates","197105","2020-10-21","18:00:00",""
"1546162","8.813","0.0004","14.3852","0.0006","16.9362","0.0007","81.336","0.001","75.607","0.001","84.498","0.001","2052.16","0.15","103","2","103","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H26 Mn N3 O5 -","- C22 H26 Mn N3 O5 -","- C88 H104 Mn4 N12 O20 -","4","2","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71073","MoKα","","0.0504","0.0366","","","0.0883","0.0944","","","","","","1.038","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546163","13.849","0.004","18.445","0.007","8.901","0.003","90","","100.56","0.02","90","","2235.2","1.3","153","","153","","","","","","","","","7","P 1 21/a 1","-P 2yab","14","","","","- C20 H20 Br2 Mn N2 O6 Re -","- C20 H20 Br2 Mn N2 O6 Re -","- C80 H80 Br8 Mn4 N8 O24 Re4 -","4","1","","Kachi-Terajima, Chihiro; Ishii, Rikako; Tojo, Yoshiaki; Fukuda, Masato; Kitagawa, Yasutaka; Asaoka, Mizuki; Miyasaka, Hitoshi","Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type Schiff-Base Out-of-Plane Dimers","The Journal of Physical Chemistry C","2017","","","","","10.1021/acs.jpcc.7b03336","","","0.71069","MoKα","","","0.0342","","","","0.1052","","","","","","1.047","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546361","19.5843","0.001","20.1047","0.001","31.3508","0.0018","84.483","0.003","72.593","0.003","63.99","0.002","10576.8","1","173","","173.01","","","","","","","","","6","P -1","-P 1","2","","","","- C168 H202 Ag24 P2 Pd S18 -","- C192 H179 Ag24 P2 Pd S18 -","- C384 H358 Ag48 P4 Pd2 S36 -","2","1","","Liu, Xu; Yuan, Jinyun; Yao, Chuanhao; Chen, Jishi; Li, Lingling; Bao, Xiaoli; Yang, Jinlong; Wu, Zhikun","Crystal and Solution Photoluminescence of MAg24(SR)18 (M = Ag/Pd/Pt/Au) Nanoclusters and Some Implications for the Photoluminescence Mechanisms","The Journal of Physical Chemistry C","2017","121","25","13848","","10.1021/acs.jpcc.7b01730","","","1.54178","CuKα","","0.168","0.1465","","","0.4139","0.4417","","","","","","1.861","","","","has coordinates","198422","2020-10-21","18:00:00",""
"1546383","5.03","","5.03","","13.75","","90","","90","","120","","301.279","","","","","","","","","","","","","2","R -3 c :H","-R 3 2""c","167","","","","- Fe2 O3 -","- Fe2 O3 -","- Fe12 O18 -","6","0.166667","","El Mendili, Yassine; Bardeau, Jean-François; Randrianantoandro, Nirina; Grasset, Fabien; Greneche, Jean-Marc","Insights into the Mechanism Related to the Phase Transition from α-Fe2O3 to γ-Fe2O3 Nanoparticles Induced by Thermal Treatment and Laser Irradiation","The Journal of Physical Chemistry C","2012","116","44","23785","23792","10.1021/jp308418x","","","","","","","","","","","","","","","","","","","","","has coordinates","303120","2025-10-31","16:25:09",""
"1546404","19.532","0.002","22.819","0.003","16.8357","0.0018","90","","113.707","0.002","90","","6870.5","1.4","102","","102.02","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C45.5 H38.5 Cl1.5 -","- C45.5 H38.5 Cl1.5 -","- C364 H308 Cl12 -","8","2","","Ou, Chang-Jin; Ding, Xue-Hua; Li, Yin-Xiang; Zhu, Can; Yu, Meng-Na; Xie, Ling-Hai; Lin, Jin-Yi; Xu, Chun-Xiang; Huang, Wei","Conformational Effect of Polymorphic Terfluorene on Photophysics, Crystal Morphologies, and Lasing Behaviors","The Journal of Physical Chemistry C","2017","121","27","14803","","10.1021/acs.jpcc.7b03366","","x-ray","0.71073","MoKα","","0.0734","0.0492","","","0.1147","0.1297","","","","","","1.026","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546405","8.4658","0.0011","16.207","0.002","23.382","0.003","90","","93.382","0.003","90","","3202.5","0.7","295","","294.93","","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C45 H38 -","- C45 H38 -","- C180 H152 -","4","1","","Ou, Chang-Jin; Ding, Xue-Hua; Li, Yin-Xiang; Zhu, Can; Yu, Meng-Na; Xie, Ling-Hai; Lin, Jin-Yi; Xu, Chun-Xiang; Huang, Wei","Conformational Effect of Polymorphic Terfluorene on Photophysics, Crystal Morphologies, and Lasing Behaviors","The Journal of Physical Chemistry C","2017","121","27","14803","","10.1021/acs.jpcc.7b03366","","x-ray","0.71073","MoKα","","0.0793","0.0595","","","0.1528","0.1669","","","","","","1.055","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546406","8.6787","0.0008","23.1736","0.0019","16.1895","0.0014","90","","90","","90","","3256","0.5","298","","298.41","","","","","","","","","2","P b c n","-P 2n 2ab","60","","","","- C45 H38 -","- C45 H38 -","- C180 H152 -","4","0.5","","Ou, Chang-Jin; Ding, Xue-Hua; Li, Yin-Xiang; Zhu, Can; Yu, Meng-Na; Xie, Ling-Hai; Lin, Jin-Yi; Xu, Chun-Xiang; Huang, Wei","Conformational Effect of Polymorphic Terfluorene on Photophysics, Crystal Morphologies, and Lasing Behaviors","The Journal of Physical Chemistry C","2017","121","27","14803","","10.1021/acs.jpcc.7b03366","","x-ray","0.71073","MoKα","","0.0708","0.0459","","","0.1008","0.1123","","","","","","1.053","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546538","28.9533","0.0018","12.1295","0.0005","24.9285","0.0015","90","","113.233","0.007","90","","8044.7","0.9","100.1","0.14","100.1","0.14","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C22 H28 O4 -","- C22 H28 O4 -","- C352 H448 O64 -","16","2","","Ivanov, Maxim V.; Wadumethrige, Shriya H.; Wang, Denan; Rathore, Rajendra","Through-Space or Through-Bond? The Important Role of Cofaciality in Orbital Reordering and Its Implications for Hole (De)stabilization in Polychromophoric Assemblies","The Journal of Physical Chemistry C","2017","121","29","15639","","10.1021/acs.jpcc.7b05804","","","0.7107","MoKα","","0.0638","0.0473","","","0.148","0.1621","","","","","","1.071","","","","has coordinates","301779","2025-08-18","16:06:51",""
"1546983","8.906","0.006","19.873","0.013","15.385","0.01","90","","89.763","0.011","90","","2723","3","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C33 H25 Cl N2 O4 -","- C33 H25 Cl N2 O3.97 -","- C132 H100 Cl4 N8 O15.88 -","4","1","","Harlé, Jean-Baptiste; Mine, Shinya; Kamegawa, Takashi; Nguyen, Van Tay; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki","Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic Characterizations, and Ion-Specific Cooperative Adsorption at the Surface of TiO2 Anatase Nanoparticles","The Journal of Physical Chemistry C","2017","121","28","15049","","10.1021/acs.jpcc.7b03046","","","0.71075","MoKα","","","0.0933","","","","0.1107","","","","","","1.047","","","","has coordinates","200476","2020-10-21","18:00:00",""
"1546984","9.469","0.004","10.302","0.006","14.831","0.007","100.015","0.012","93.889","0.01","98.216","0.016","1403.7","1.2","293","","293","","","","","","","","","6","P -1","-P 1","2","","","","- C33 H25 B F4 N2 O2 -","- C33 H25 B F4 N2 O2 -","- C66 H50 B2 F8 N4 O4 -","2","1","","Harlé, Jean-Baptiste; Mine, Shinya; Kamegawa, Takashi; Nguyen, Van Tay; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki","Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic Characterizations, and Ion-Specific Cooperative Adsorption at the Surface of TiO2 Anatase Nanoparticles","The Journal of Physical Chemistry C","2017","121","28","15049","","10.1021/acs.jpcc.7b03046","","","0.71075","MoKα","","","0.1255","","","","0.1194","","","","","","1.064","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1546985","15.576","0.004","13.62","0.003","30.334","0.008","90","","92.976","0.006","90","","6427","3","293","","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C35 H29 Cl N2 O6 -","- C35 H29 Cl N2 O6 -","- C280 H232 Cl8 N16 O48 -","8","2","","Harlé, Jean-Baptiste; Mine, Shinya; Kamegawa, Takashi; Nguyen, Van Tay; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki","Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic Characterizations, and Ion-Specific Cooperative Adsorption at the Surface of TiO2 Anatase Nanoparticles","The Journal of Physical Chemistry C","2017","121","28","15049","","10.1021/acs.jpcc.7b03046","","","0.71075","MoKα","","","0.0941","","","","0.1188","","","","","","1.021","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1546986","19.4248","0.0014","22.9964","0.0016","16.8921","0.0013","90","","112.874","0.002","90","","6952.3","0.9","285","","284.98","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C47 H42 O0.5 -","- C47 H42 O0.5 -","- C376 H336 O4 -","8","2","","Ou, Chang-Jin; Ding, Xue-Hua; Li, Yin-Xiang; Zhu, Can; Yu, Meng-Na; Xie, Ling-Hai; Lin, Jin-Yi; Xu, Chun-Xiang; Huang, Wei","Conformational Effect of Polymorphic Terfluorene on Photophysics, Crystal Morphologies, and Lasing Behaviors","The Journal of Physical Chemistry C","2017","121","27","14803","","10.1021/acs.jpcc.7b03366","","x-ray","0.71073","MoKα","","0.1815","0.0696","","","0.1446","0.1865","","","","","","1.024","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547193","9.78469","0.00007","9.17234","0.00004","10.79906","0.00007","90","","108.096","0.0008","90","","921.262","0.011","99.98","0.13","99.98","0.13","","","","","","","","2","P 1 21 1","P 2yb","4","","","","- C26 H20 -","- C26 H20 -","- C52 H40 -","2","1","","Li, Dan; Hu, Rongrong; Guo, Dong; Zang, Qiguang; Li, Jianhui; Wang, Yuekui; Zheng, Yan-Song; Tang, Ben Zhong; Zhang, Hui","Diagnostic Absolute Configuration Determination of Tetraphenylethene Core-Based Chiral Aggregation-Induced Emission Compounds: Particular Fingerprint Bands in Comprehensive Chiroptical Spectroscopy","The Journal of Physical Chemistry C","2017","121","38","20947","","10.1021/acs.jpcc.7b06679","","x-ray","1.54184","CuKα","","0.0283","0.0281","","","0.0718","0.0719","","","","","","1.086","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547194","11.177","0.003","8.834","0.003","12.887","0.004","90","","93.357","0.005","90","","1270.2","0.7","298","","298","","","","","","","","","2","I 1 2 1","I 2y","5","","","","- C34 H20 -","- C34 H20 -","- C68 H40 -","2","0.5","","Li, Dan; Hu, Rongrong; Guo, Dong; Zang, Qiguang; Li, Jianhui; Wang, Yuekui; Zheng, Yan-Song; Tang, Ben Zhong; Zhang, Hui","Diagnostic Absolute Configuration Determination of Tetraphenylethene Core-Based Chiral Aggregation-Induced Emission Compounds: Particular Fingerprint Bands in Comprehensive Chiroptical Spectroscopy","The Journal of Physical Chemistry C","2017","121","38","20947","","10.1021/acs.jpcc.7b06679","","","0.71073","MoKα","","0.1455","0.049","","","0.0586","0.0744","","","","","","1.004","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547218","10.1714","0.0015","11.335","0.003","12.394","0.002","111.18","0.03","101.11","0.03","109.8","0.03","1170","0.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C6 H25 I5 N4 O Pb -","- C6 H25 I5 N4 O Pb -","- C12 H50 I10 N8 O2 Pb2 -","2","1","","Petrov, Andrey A.; Sokolova, Iuliia P.; Belich, Nikolai A.; Peters, Georgy S.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Petrov, Andrey V.; Grätzel, Michael; Goodilin, Eugene A.; Tarasov, Alexey B.","Crystal Structure of DMF-Intermediate Phases Uncovers the Link Between CH3NH3PbI3 Morphology and Precursor Stoichiometry","The Journal of Physical Chemistry C","2017","121","38","20739","","10.1021/acs.jpcc.7b08468","","","0.9699","synchrotron","","0.1351","0.1219","","","0.2715","0.2847","","","","","","1.057","","","","has coordinates","201751","2020-10-21","18:00:00",""
"1547219","17.165","0.004","21.955","0.004","4.5549","0.0009","90","","90","","90","","1716.5","0.6","100","2","100","2","","","","","","","","6","P n n m","-P 2 2n","58","","","","- C8 H26 I8 N4 O2 Pb3 -","- C8 H26 I8 N4 O2 Pb3 -","- C16 H52 I16 N8 O4 Pb6 -","2","0.25","","Petrov, Andrey A.; Sokolova, Iuliia P.; Belich, Nikolai A.; Peters, Georgy S.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Petrov, Andrey V.; Grätzel, Michael; Goodilin, Eugene A.; Tarasov, Alexey B.","Crystal Structure of DMF-Intermediate Phases Uncovers the Link Between CH3NH3PbI3 Morphology and Precursor Stoichiometry","The Journal of Physical Chemistry C","2017","121","38","20739","","10.1021/acs.jpcc.7b08468","","","0.9699","synchrotron","","0.1193","0.097","","","0.1908","0.2082","","","","","","0.914","","","","has coordinates","201751","2020-10-21","18:00:00",""
"1547220","4.5647","0.0009","25.446","0.005","12.119","0.002","90","","96.75","0.03","90","","1397.9","0.5","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C4 H13 I3 N2 O Pb -","- C4 H13 I3 N2 O Pb -","- C16 H52 I12 N8 O4 Pb4 -","4","1","","Petrov, Andrey A.; Sokolova, Iuliia P.; Belich, Nikolai A.; Peters, Georgy S.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.; Petrov, Andrey V.; Grätzel, Michael; Goodilin, Eugene A.; Tarasov, Alexey B.","Crystal Structure of DMF-Intermediate Phases Uncovers the Link Between CH3NH3PbI3 Morphology and Precursor Stoichiometry","The Journal of Physical Chemistry C","2017","121","38","20739","","10.1021/acs.jpcc.7b08468","","","0.9699","synchrotron","","0.1247","0.1036","","","0.226","0.2459","","","","","","1.033","","","","has coordinates","201751","2020-10-21","18:00:00",""
"1547280","7.9855","0.0016","9.6318","0.0019","16.342","0.003","90","","96.36","0.03","90","","1249.2","0.4","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C13 H9 Cl2 N O -","- C13 H9 Cl2 N O -","- C52 H36 Cl8 N4 O4 -","4","1","","Zheng, Xiaokun; Zheng, Yue; Peng, Lu; Xiang, Yu; Tong, Aijun","Mechanoresponsive Fluorescence of 2-Aminobenzophenone Derivatives Based on Amorphous Phase to Crystalline Transformation with High “Off–On” Contrast Ratio","The Journal of Physical Chemistry C","2017","121","39","21610","","10.1021/acs.jpcc.7b06920","","","0.71073","MoKα","","0.0956","0.0769","","","0.1018","0.11","","","","","","1.025","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547281","4.7737","0.0002","9.4733","0.0006","24.6076","0.0012","90","","97.36","0.003","90","","1103.65","0.1","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C13 H10 Cl N O -","- C13 H10 Cl N O -","- C52 H40 Cl4 N4 O4 -","4","1","","Zheng, Xiaokun; Zheng, Yue; Peng, Lu; Xiang, Yu; Tong, Aijun","Mechanoresponsive Fluorescence of 2-Aminobenzophenone Derivatives Based on Amorphous Phase to Crystalline Transformation with High “Off–On” Contrast Ratio","The Journal of Physical Chemistry C","2017","121","39","21610","","10.1021/acs.jpcc.7b06920","","","0.71073","MoKα","","0.0692","0.0629","","","0.1191","0.1229","","","","","","1.068","","","","has coordinates,has disorder","301779","2025-08-18","16:06:52",""
"1547282","10.1846","0.0004","10.9622","0.0004","8.9314","0.0003","90","","99.716","0.004","90","","982.85","0.06","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C13 H11 N O -","- C13 H11 N O -","- C52 H44 N4 O4 -","4","1","","Zheng, Xiaokun; Zheng, Yue; Peng, Lu; Xiang, Yu; Tong, Aijun","Mechanoresponsive Fluorescence of 2-Aminobenzophenone Derivatives Based on Amorphous Phase to Crystalline Transformation with High “Off–On” Contrast Ratio","The Journal of Physical Chemistry C","2017","121","39","21610","","10.1021/acs.jpcc.7b06920","","","0.71073","MoKα","","0.0598","0.0488","","","0.1216","0.1295","","","","","","1.049","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547283","5.6343","0.0006","11.2778","0.0012","15.9493","0.0016","90","","90","","90","","1013.46","0.18","300","","300","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","1","0.125","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","Neutron","","","","","","","","","7.3694","2.0321","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547284","5.6351","0.0005","11.3134","0.0009","15.9647","0.0011","90","","90","","90","","1017.78","0.14","400","","400","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","1","0.125","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","Neutron","","","","","","","","","6.4958","1.8298","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547285","5.6443","0.0005","11.3472","0.001","15.9872","0.0011","90","","90","","90","","1023.93","0.15","500","","500","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","1","0.125","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","Neutron","","","","","","","","","6.9791","1.7595","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547286","5.6581","0.0006","11.3735","0.0013","16.0267","0.0015","90","","90","","90","","1031.36","0.19","600","","600","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","1","0.125","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","Neutron","","","","","","","","","8.0249","1.7096","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547287","5.6848","0.0012","11.3764","0.0019","16.09","0.003","90","","90","","90","","1040.6","0.3","700","","700","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","- Fe14.4 K14.4 O32 Ti1.6 -","1","0.125","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","Neutron","","","","","","","","","8.5117","1.7788","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547288","8.0715","0.0005","8.0715","0.0005","8.0715","0.0005","90","","90","","90","","525.85","0.06","800","","800","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Fe7.2 K7.2 O16 Ti0.8 -","- Fe7.2 K7.2 O15.9994 Ti0.8 -","- Fe7.2 K7.2 O15.9994 Ti0.8 -","1","0.00520833","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","neutron","","","","","","","","","10.3727","2.6321","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547289","8.0961","0.0005","8.0961","0.0005","8.0961","0.0005","90","","90","","90","","530.67","0.06","900","","900","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Fe7.2 K7.2 O16 Ti0.8 -","- Fe7.2 K7.2 O15.9994 Ti0.8 -","- Fe7.2 K7.2 O15.9994 Ti0.8 -","1","0.00520833","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","Neutron","","","","","","","","","8.6204","1.0365","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547290","8.1062","0.0005","8.1062","0.0005","8.1062","0.0005","90","","90","","90","","532.66","0.06","950","","950","","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- Fe7.2 K7.2 O16 Ti0.8 -","- Fe7.2 K7.2 O15.9994 Ti0.8 -","- Fe7.2 K7.2 O15.9994 Ti0.8 -","1","0.00520833","","Proskurnina, Natalia V.; Voronin, Vladimir I.; Shekhtman, Georgi Sh.; Maskaeva, Larisa N.; Kabanova, Natalia A.; Kabanov, Artem A.; Blatov, Vladislav A.","Ionic Conductivity in Ti-Doped KFeO2: Experiment and Mathematical Modeling","The Journal of Physical Chemistry C","2017","121","39","21128","","10.1021/acs.jpcc.7b05164","powder diffraction","","1.494","Neutron","","","","","","","","","7.94","1.5024","","","","","","","has coordinates","202768","2020-10-21","18:00:00",""
"1547291","17.957","0.003","5.9124","0.0009","22.486","0.003","90","","122.636","0.009","90","","2010.4","0.6","100","0.2","100","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C44 H50 N2 Si4 -","- C44 H50 N2 Si4 -","- C88 H100 N4 Si8 -","2","0.5","","Margulies, Eric A.; Kerisit, Nicolas; Gawel, Przemyslaw; Mauck, Catherine M.; Ma, Lin; Miller, Claire E.; Young, Ryan M.; Trapp, Nils; Wu, Yi-Lin; Diederich, François; Wasielewski, Michael R.","Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes","The Journal of Physical Chemistry C","2017","121","39","21262","","10.1021/acs.jpcc.7b07870","","x-ray","0.71073","MoKα","","0.1268","0.0648","","","0.139","0.1636","","","","","","1.021","","","","has coordinates,has disorder","301779","2025-08-18","16:06:52",""
"1547292","9.6393","0.0009","9.6969","0.0009","11.313","0.0011","78.132","0.002","77.374","0.002","78.525","0.002","996.6","0.16","100","0.2","100","0.2","","","","","","","","3","P -1","-P 1","2","","","","- C28 H16 F4 -","- C28 H16 F4 -","- C56 H32 F8 -","2","1","","Margulies, Eric A.; Kerisit, Nicolas; Gawel, Przemyslaw; Mauck, Catherine M.; Ma, Lin; Miller, Claire E.; Young, Ryan M.; Trapp, Nils; Wu, Yi-Lin; Diederich, François; Wasielewski, Michael R.","Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes","The Journal of Physical Chemistry C","2017","121","39","21262","","10.1021/acs.jpcc.7b07870","","x-ray","0.71073","MoKα","","0.0611","0.0523","","","0.1363","0.1434","","","","","","1.039","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547293","7.0204","0.0011","7.3076","0.0013","11.485","0.002","102.679","0.005","92.77","0.005","103.071","0.005","556.96","0.16","100","0.2","100","0.2","","","","","","","","4","P -1","-P 1","2","","","","- C32 H14 F4 N2 -","- C32 H14 F4 N2 -","- C32 H14 F4 N2 -","1","0.5","","Margulies, Eric A.; Kerisit, Nicolas; Gawel, Przemyslaw; Mauck, Catherine M.; Ma, Lin; Miller, Claire E.; Young, Ryan M.; Trapp, Nils; Wu, Yi-Lin; Diederich, François; Wasielewski, Michael R.","Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes","The Journal of Physical Chemistry C","2017","121","39","21262","","10.1021/acs.jpcc.7b07870","","x-ray","0.71073","MoKα","","0.0452","0.0371","","","0.0955","0.1014","","","","","","1.061","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547294","11.1962","0.0007","11.4527","0.0007","16.6957","0.001","104.961","0.002","104.164","0.002","96.492","0.002","1969.6","0.2","100","0.2","100","0.2","","","","","","","","3","P -1","-P 1","2","","","","- C40 H52 Si4 -","- C40 H52 Si4 -","- C80 H104 Si8 -","2","1","","Margulies, Eric A.; Kerisit, Nicolas; Gawel, Przemyslaw; Mauck, Catherine M.; Ma, Lin; Miller, Claire E.; Young, Ryan M.; Trapp, Nils; Wu, Yi-Lin; Diederich, François; Wasielewski, Michael R.","Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes","The Journal of Physical Chemistry C","2017","121","39","21262","","10.1021/acs.jpcc.7b07870","","x-ray","0.71073","MoKα","","0.0927","0.0475","","","0.102","0.1166","","","","","","0.981","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547523","17.907","0.008","7.805","0.003","25.346","0.011","90","","92.386","0.009","90","","3539","3","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C19 H13 N5 -","- C19 H13 N5 -","- C152 H104 N40 -","8","1","","Philip, Abbey M.; Kuriakose, Febin; Hariharan, Mahesh","Unsolicited Photoexcited-State Pathways Relegate the Long-Lived Charge Separation in Self-Assembled Nucleobase–Arene Conjugate","The Journal of Physical Chemistry C","2017","121","42","23259","","10.1021/acs.jpcc.7b06660","","","0.71073","MoKα","","0.1304","0.0549","","","0.1442","0.1865","","","","","","0.987","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547591","19.295","0.003","20.238","0.002","21.0495","0.0019","90.57","0.008","100.738","0.011","116.476","0.014","7188.2","1.8","293","2","293","2","","","","","","","","5","P -1","-P 1","2","Cu-P6","","","- C78 H64 Cl2 Cu2 P4 -","- C78 H64 Cl2 Cu2 P4 -","- C312 H256 Cl8 Cu8 P16 -","4","2","","You, Zhensheng; Li, Heng; Zhang, Lijun; Yu, Bing; Zhang, Jin; Wu, Xiaoming","A Host Material for Deep-Blue Electrophosphorescence Based on a Cuprous Metal‒Organic Framework","The Journal of Physical Chemistry C","2017","121","41","23072","","10.1021/acs.jpcc.7b07627","","","0.71073","MoKα","","0.2529","0.12","","","0.2434","0.3221","","","","","","1.012","","","","has coordinates","202765","2020-10-21","18:00:00",""
"1547637","9.5331","0.0013","16.22","0.003","12.8433","0.0018","90","","94.694","0.004","90","","1979.3","0.5","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","C30H32Mn2N14P2F12","","","- C30 H32 F12 Mn2 N14 P2 -","- C30 H32 F12 Mn2 N14 P2 -","- C60 H64 F24 Mn4 N28 P4 -","2","0.5","","Liu, Yang; Chen, Yan-Cong; Wu, Si-Guo; Li, Quan-Wen; Chen, Wen-Bin; Liu, Jun-Liang; Tong, Ming-Liang","Exploring the Inverse Magnetocaloric Effect in Discrete MnII Dimers","The Journal of Physical Chemistry C","2017","121","41","22727","","10.1021/acs.jpcc.7b08271","","","0.71073","MoKα","","0.0712","0.0464","","","0.1164","0.1291","","","","","","1.08","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547638","9.3323","0.001","16.1831","0.0015","12.3918","0.0012","90","","95.304","0.003","90","","1863.5","0.3","295","2","295","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","C30H32Mn2N14B2F8","","","- C30 H32 B2 F8 Mn2 N14 -","- C30 H32 B2 F8 Mn2 N14 -","- C60 H64 B4 F16 Mn4 N28 -","2","0.5","","Liu, Yang; Chen, Yan-Cong; Wu, Si-Guo; Li, Quan-Wen; Chen, Wen-Bin; Liu, Jun-Liang; Tong, Ming-Liang","Exploring the Inverse Magnetocaloric Effect in Discrete MnII Dimers","The Journal of Physical Chemistry C","2017","121","41","22727","","10.1021/acs.jpcc.7b08271","","","0.71073","MoKα","","0.097","0.0657","","","0.1837","0.2067","","","","","","1.066","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1547653","18.297","0.004","10.234","0.002","7.8231","0.0016","90","","90","","90","","1464.9","0.5","293","2","293","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C4 H14 Bi Br5 N2 -","- C4 H14 Bi Br5 N2 -","- C16 H56 Bi4 Br20 N8 -","4","1","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.0722","0.0492","","","0.0791","0.0851","","","","","","0.997","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547654","18.16","0.004","10.074","0.002","7.6542","0.0015","90","","90","","90","","1400.3","0.5","293","2","293","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C4 H14 Bi Br3.1 Cl1.9 N2 -","- C4 H14 Bi Br3.1 Cl1.9 N2 -","- C16 H56 Bi4 Br12.4 Cl7.6 N8 -","4","1","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.0867","0.0605","","","0.1265","0.1355","","","","","","1.06","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547655","18.109","0.004","9.998","0.002","7.5855","0.0015","90","","90","","90","","1373.4","0.5","293","2","293","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C4 H14 Bi Br1.8 Cl3.2 N2 -","- C4 H14 Bi Br1.8 Cl3.2 N2 -","- C16 H56 Bi4 Br7.2 Cl12.8 N8 -","4","1","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.0788","0.0603","","","0.1441","0.1531","","","","","","1.055","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547656","18.12","0.004","9.95","0.002","7.5357","0.0015","90","","90","","90","","1358.6","0.5","293","2","293","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C4 H14 Bi Br1.4 Cl3.6 N2 -","- C4 H14 Bi Br1.4 Cl3.6 N2 -","- C16 H56 Bi4 Br5.6 Cl14.4 N8 -","4","1","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.0627","0.0481","","","0.1135","0.1192","","","","","","1.095","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547657","18.209","0.004","9.975","0.002","7.5491","0.0015","90","","90","","90","","1371.2","0.5","293","2","293","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C4 H14 Bi Br1.1 Cl3.9 N2 -","- C4 H14 Bi Br1.1 Cl3.9 N2 -","- C16 H56 Bi4 Br4.4 Cl15.6 N8 -","4","1","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.0571","0.0446","","","0.104","0.1094","","","","","","1.078","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547658","17.899","0.014","7.93","0.006","10.381","0.008","90","","90","","90","","1473","2","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H14 Bi Br5 N2 -","- C4 H14 Bi Br5 N2 -","- C16 H56 Bi4 Br20 N8 -","4","0.5","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.0669","0.0545","","","0.1148","0.12","","","","","","1.176","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547659","17.697","0.014","7.639","0.006","10.071","0.008","90","","90","","90","","1361.5","1.9","293","2","293","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C4 H14 Bi Br3.1 Cl1.9 N2 -","- C4 H14 Bi Br3.1 Cl1.9 N2 -","- C16 H56 Bi4 Br12.4 Cl7.6 N8 -","4","0.5","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.1267","0.1164","","","0.307","0.3169","","","","","","1.178","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547660","17.891","0.018","7.722","0.008","10.203","0.011","90","","90","","90","","1410","3","293","2","293","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C4 H14 Bi Br1.8 Cl3.2 N2 -","- C4 H14 Bi Br1.8 Cl3.2 N2 -","- C16 H56 Bi4 Br7.2 Cl12.8 N8 -","4","0.5","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.1256","0.0992","","","0.24","0.2583","","","","","","1.253","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547661","17.693","0.003","7.6587","0.0011","10.1094","0.0019","90","","90","","90","","1369.9","0.4","293","2","293","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C4 H14 Bi Br1.4 Cl3.6 N2 -","- C4 H14 Bi Br1.4 Cl3.6 N2 -","- C16 H56 Bi4 Br5.6 Cl14.4 N8 -","4","0.5","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.1093","0.0871","","","0.2177","0.2312","","","","","","1.277","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547662","17.755","0.008","7.681","0.004","10.12","0.005","90","","90","","90","","1380.1","1.2","293","2","293","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C4 H14 Bi Br1.1 Cl3.9 N2 -","- C4 H14 Bi Br1.1 Cl3.9 N2 -","- C16 H56 Bi4 Br4.4 Cl15.6 N8 -","4","0.5","","Wang, Ya; Shi, Chao; Han, Xiang-Bin","Mixed Bromine‒Chlorine Induced Great Dielectric and Second-Order Nonlinear Optical Properties Changes in Phase Transitions Compounds [H2mdap][BiBr5(1-x)Cl5x] (x = 0.00‒1.00)","The Journal of Physical Chemistry C","2017","121","41","23039","","10.1021/acs.jpcc.7b05126","","","0.71073","MoKα","","0.0815","0.0689","","","0.1793","0.1964","","","","","","1.316","","","","has coordinates","202763","2020-10-21","18:00:00",""
"1547873","19.4293","0.0016","19.4293","0.0016","129.434","0.011","90","","90","","120","","42315","6","130","","130","","","","","","","","","5","R -3 c","-R 3 2""c","167","","","","- C192 H216 Au37.01 Cu S24 -","- C192 H216 Au37.004 Cu0.996 S24 -","- C1152 H1296 Au222.024 Cu5.976 S144 -","6","","","Chai, Jinsong; Lv, Ying; Yang, Sha; Song, Yongbo; Zan, Xiaofeng; Li, Qinzhen; Yu, Haizhu; Wu, Mingzai; Zhu, Manzhou","X-ray Crystal Structure and Optical Properties of Au38‒xCux(2,4-(CH3)2C6H3S)24 (x = 0‒6) Alloy Nanocluster","The Journal of Physical Chemistry C","2017","121","39","21665","","10.1021/acs.jpcc.7b05074","","","0.71073","MoKα","","0.0917","0.0527","","","0.1213","0.1395","","","","","","1.027","","","","has coordinates,has disorder","202633","2020-10-21","18:00:00",""
"1547897","24.817","0.005","8.7512","0.0015","39.949","0.007","90","","90","","90","","8676","3","100","2","100","2","","","","","","","","8","P n a 21","P 2c -2n","33","","","","- C20 H40 Cl2 F12 Mg2 N2 O16 S4 -","- C20 H40 Cl2 F12 Mg2 N2 O16 S4 -","- C160 H320 Cl16 F96 Mg16 N16 O128 S32 -","8","2","","Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron","Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research","The Journal of Physical Chemistry C","2017","121","45","24909","","10.1021/acs.jpcc.7b05452","","","0.71073","MoKα","","0.0475","0.0363","","","0.0703","0.074","","","","","","1.015","","","","has coordinates,has disorder","301779","2025-08-18","16:06:53",""
"1547898","12.3498","0.0008","16.4651","0.0011","35.607","0.002","80.016","0.003","81.571","0.003","85.031","0.003","7039.7","0.8","100","2","100","2","","","","","","","","6","P 1","P 1","1","","","","- C20 H50 Al2 Cl12 Mg3 O10 -","- C20 H50 Al2 Cl12 Mg3 O10 -","- C120 H300 Al12 Cl72 Mg18 O60 -","6","6","","Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron","Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research","The Journal of Physical Chemistry C","2017","121","45","24909","","10.1021/acs.jpcc.7b05452","","","0.71073","MoKα","","0.1419","0.1387","","","0.3562","0.3586","","","","","","1.049","","","","has coordinates,has disorder","203992","2020-10-21","18:00:00",""
"1547899","26.523","0.003","7.284","0.0007","19.1745","0.0019","90","","90","","90","","3704.4","0.7","100","2","100","2","","","","","","","","6","P c a 21","P 2c -2ac","29","","","","- C16 H40 Al2 Cl10 Mg2 O8 -","- C16 H40 Al2 Cl10 Mg2 O8 -","- C64 H160 Al8 Cl40 Mg8 O32 -","4","1","","Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron","Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research","The Journal of Physical Chemistry C","2017","121","45","24909","","10.1021/acs.jpcc.7b05452","","","0.71073","MoKα","","0.0241","0.021","","","0.0391","0.0417","","","","","","1.016","","","","has coordinates","203992","2020-10-21","18:00:00",""
"1547900","7.3174","0.0004","7.3446","0.0004","14.081","0.0007","83.146","0.002","85.655","0.002","62.313","0.002","665.14","0.06","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H20 Cl2 Mg O4 -","- C8 H20 Cl2 Mg O4 -","- C16 H40 Cl4 Mg2 O8 -","2","1","","Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron","Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research","The Journal of Physical Chemistry C","2017","121","45","24909","","10.1021/acs.jpcc.7b05452","","","0.71073","MoKα","","0.0273","0.0228","","","0.0545","0.0568","","","","","","1.034","","","","has coordinates","301779","2025-08-18","16:06:53",""
"1547901","23.2385","0.0007","13.4472","0.0005","16.6436","0.0005","90","","100.815","0.002","90","","5108.6","0.3","100","2","100","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C24 H50 Cl4 F12 Mg3 N2 O18 S4 -","- C24 H50 Cl4 F12 Mg3 N2 O18 S4 -","- C96 H200 Cl16 F48 Mg12 N8 O72 S16 -","4","0.5","","Salama, Michael; Shterenberg, Ivgeni; J.W. Shimon, Linda; Keinan-Adamsky, Keren; Afri, Michal; Gofer, Yosef; Aurbach, Doron","Structural Analysis of Magnesium Chloride Complexes in Dimethoxyethane Solutions in the Context of Mg Batteries Research","The Journal of Physical Chemistry C","2017","121","45","24909","","10.1021/acs.jpcc.7b05452","","","0.71073","MoKα","","0.0713","0.0493","","","0.1179","0.1316","","","","","","1.029","","","","has coordinates","301779","2025-08-18","16:06:53",""
"1548146","18.4018","0.0006","17.2253","0.0004","18.0341","0.0006","90","","113.208","0.004","90","","5253.8","0.3","120","0.1","120","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 F3 N4 Na O8 -","- C22 H32 F3 N4 Na O8 -","- C176 H256 F24 N32 Na8 O64 -","8","1","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","0.71073","MoKα","","0.0563","0.0394","","","0.0846","0.0932","","","","","","1.022","","","","has coordinates,has disorder","301779","2025-08-18","16:06:53",""
"1548147","9.52266","0.00009","9.79219","0.0001","21.7134","0.0002","90","","90","","90","","2024.72","0.03","100","0.3","100","0.3","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C16 H20 F3 N4 Na O5 -","- C16 H20 F3 N4 Na O5 -","- C64 H80 F12 N16 Na4 O20 -","4","1","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","0.71073","MoKα","","0.0226","0.022","","","0.0578","0.0584","","","","","","1.074","","","","has coordinates","204873","2020-10-21","18:00:00",""
"1548148","9.2466","0.0004","17.7798","0.0008","14.7018","0.0007","90","","102.101","0.004","90","","2363.31","0.19","200","0.1","200","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C18 H24 F3 N4 Na O6 -","- C18 H24 F3 N4 Na O6 -","- C72 H96 F12 N16 Na4 O24 -","4","1","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","0.71073","MoKα","","0.0558","0.0391","","","0.0866","0.0957","","","","","","1.032","","","","has coordinates,has disorder","301779","2025-08-18","16:06:53",""
"1548149","15.02929","0.00014","22.3663","0.0002","25.749","0.0002","90.0006","0.0008","90.0093","0.0007","102.862","0.0008","8438.34","0.13","100","0.4","100","0.4","","","","","","","","6","P -1","-P 1","2","","","","- C16 H22 F3 N4 Na O5 -","- C16 H22 F3 N4 Na O5 -","- C256 H352 F48 N64 Na16 O80 -","16","8","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","1.54184","CuKα","","0.0593","0.0558","","","0.1497","0.1541","","","","","","1.013","","","","has coordinates,has disorder","301779","2025-08-18","16:06:53",""
"1548150","9.3885","0.0002","10.2919","0.0003","10.7572","0.0003","82.713","0.002","67.371","0.002","74.624","0.002","924.7","0.05","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C28 H36 F6 N8 Na2 O8 -","- C28 H36 F6 N8 Na2 O8 -","- C28 H36 F6 N8 Na2 O8 -","1","0.5","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","0.71073","MoKα","","0.0323","0.029","","","0.0727","0.0756","","","","","","1.033","","","","has coordinates","301779","2025-08-18","16:06:53",""
"1548151","20.2366","0.0003","9.67468","0.00017","16.1201","0.0002","90","","96.6933","0.0014","90","","3134.52","0.08","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C12 H14 F3 N4 Na O3 -","- C12 H14 F3 N4 Na O3 -","- C96 H112 F24 N32 Na8 O24 -","8","2","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","0.71073","MoKα","","0.0374","0.0305","","","0.0791","0.0838","","","","","","1.03","","","","has coordinates","301779","2025-08-18","16:06:53",""
"1548152","37.2006","0.0003","12.80126","0.00012","7.46127","0.00007","90","","90","","90","","3553.17","0.06","100","2","100","0.1","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C26 H20 F9 N12 Na3 O4 -","- C26 H20 F9 N12 Na3 O4 -","- C104 H80 F36 N48 Na12 O16 -","4","1","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","0.71073","MoKα","","0.038","0.0377","","","0.0983","0.0986","","","","","","1.114","","","","has coordinates,has disorder","204873","2020-10-21","18:00:00",""
"1548153","16.0906","0.0002","8.8916","0.0001","16.8789","0.0002","90","","94.97","0.001","90","","2405.8","0.05","100","0.2","100","0.2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H8 F3 N4 Na O -","- C10 H8 F3 N4 Na O -","- C80 H64 F24 N32 Na8 O8 -","8","2","","Dranka, Maciej; Żukowska, Grażyna Z.; Jankowski, Piotr; Plewa-Marczewska, Anna; Trzeciak, Tomasz; Zachara, Janusz","Coordination Abilities of 4,5-Dicyano-2-(trifluoromethyl)imidazolate Anion toward Sodium Cation: Structural and Spectroscopic Studies of Solid and Liquid Glyme-Solvated Electrolyte Systems","The Journal of Physical Chemistry C","2017","121","48","26713","","10.1021/acs.jpcc.7b09705","","x-ray","1.54184","CuKα","","0.0349","0.0313","","","0.0841","0.0875","","","","","","1.055","","","","has coordinates,has disorder","282761","2023-04-20","06:46:01",""
"1548290","7.4908","0.0008","11.994","0.0009","12.0878","0.0012","65.066","0.005","83.917","0.008","77.77","0.007","962.28","0.16","133","2","133","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H10 B F2 N3 S4 -","- C20 H10 B F2 N3 S4 -","- C40 H20 B2 F4 N6 S8 -","2","1","","Guo, Changxiang; Li, Mengwei; Yuan, Wei; Wang, Kai; Zou, Bo; Chen, Yulan","Tuning the Mechanochromic Luminescence of BOPIM Complexes by Rational Introduction of Aromatic Substituents","The Journal of Physical Chemistry C","2017","121","48","27009","","10.1021/acs.jpcc.7b09667","","","0.71073","MoKα","","0.0431","0.0417","","","0.1214","0.1228","","","","","","1.061","","","","has coordinates","301779","2025-08-18","16:06:53",""
"1548291","9.4685","0.0014","12.8918","0.0018","12.7084","0.0019","90","","101.357","0.003","90","","1520.9","0.4","113","2","113.15","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C16 H10 B F2 N3 S2 -","- C16 H10 B F2 N3 S2 -","- C64 H40 B4 F8 N12 S8 -","4","1","","Guo, Changxiang; Li, Mengwei; Yuan, Wei; Wang, Kai; Zou, Bo; Chen, Yulan","Tuning the Mechanochromic Luminescence of BOPIM Complexes by Rational Introduction of Aromatic Substituents","The Journal of Physical Chemistry C","2017","121","48","27009","","10.1021/acs.jpcc.7b09667","","","0.71073","MoKα","","0.0374","0.033","","","0.0943","0.0957","","","","","","1.077","","","","has coordinates,has disorder","301779","2025-08-18","16:06:53",""
"1548344","3.19186","0.00002","3.19186","0.00002","5.18498","0.00004","90","","90","","120","","45.7473","0.0005","299","2","299","2","","","","","","","","4","P 63 m c","P 6c -2c","186","","","","- Ga0.3333 Ge0.3333 N Zn0.3333 -","- Ga0.3333 Ge0.3333 N Zn0.3333 -","- Ga0.6666 Ge0.6666 N2 Zn0.6666 -","2","0.166667","","Suehiro, Takayuki; Tansho, Masataka; Shimizu, Tadashi","Quaternary Wurtzitic Nitrides in the System ZnGeN2‒GaN: Powder Synthesis, Characterization, and Potentiality as a Photocatalyst","The Journal of Physical Chemistry C","2017","121","49","27590","","10.1021/acs.jpcc.7b09135","powder diffraction","","1.54059","CuKα~1~","","0.01336","","","","","","0.01207","0.0237","1.1743","","","","","","","has coordinates","204875","2020-10-21","18:00:00",""
"1548663","12.8859","0.0007","16.1958","0.0008","16.3976","0.0011","87.898","0.005","88.392","0.005","66.732","0.005","3141.3","0.3","122.97","0.11","122.97","0.11","","","","","","","","4","P -1","-P 1","2","","","","- C36 H33 O6 P3 -","- C36 H33 O6 P3 -","- C144 H132 O24 P12 -","4","2","","Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G.","P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11299","","x-ray","0.71073","MoKα","","0.0867","0.074","","","0.193","0.2023","","","","","","1.129","","","","has coordinates","301779","2025-08-18","16:06:54",""
"1548664","17.0211","0.0002","12.4999","0.00013","18.018","0.0003","90","","106.364","0.0014","90","","3678.26","0.09","123.01","0.1","123.01","0.1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C19 H20 O4 P2 -","- C19 H20 O4 P2 -","- C152 H160 O32 P16 -","8","1","","Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G.","P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11299","","x-ray","1.54184","CuKα","","0.0328","0.0287","","","0.0766","0.0802","","","","","","1.033","","","","has coordinates","301779","2025-08-18","16:06:54",""
"1548665","19.4469","0.0004","9.4267","0.0002","36.0286","0.0008","90","","93.5031","0.0019","90","","6592.4","0.2","291.33","0.1","291.33","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H21 N3 O5 P2 -","- C6 H21 N3 O5 P2 -","- C120 H420 N60 O100 P40 -","20","5","","Tupikina, Elena Yu.; Bodensteiner, Michael; Tolstoy, Peter M.; Denisov, Gleb S.; Shenderovich, Ilya G.","P═O Moiety as an Ambidextrous Hydrogen Bond Acceptor","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11299","","x-ray","0.71073","MoKα","","0.0521","0.0415","","","0.1006","0.1063","","","","","","1.058","","","","has coordinates,has disorder","301779","2025-08-18","16:06:54",""
"1548845","12.4709","0.0003","8.2509","0.0002","20.2761","0.0007","90","","91.312","0.002","90","","2085.79","0.1","120","0.1","120","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C16 H22 F3 Li N4 O6 -","- C16 H22 F3 Li N4 O6 -","- C64 H88 F12 Li4 N16 O24 -","4","1","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate‒Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","0.71073","MoKα","","0.0587","0.0445","","","0.102","0.1109","","","","","","1.026","","","","has coordinates,has disorder","206065","2020-10-21","18:00:00",""
"1548846","14.2835","0.0003","17.9913","0.0004","18.1462","0.0004","90","","90","","90","","4663.19","0.18","120","0.1","120","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C36 H54 F6 Li2 N8 O15 -","- C36 H54 F6 Li2 N8 O15 -","- C144 H216 F24 Li8 N32 O60 -","4","1","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate‒Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","0.71073","MoKα","","0.0492","0.0372","","","0.0757","0.0815","","","","","","1.046","","","","has coordinates,has disorder","206065","2020-10-21","18:00:00",""
"1548847","19.704","0.0002","13.9512","0.0001","26.6779","0.0003","90","","90","","90","","7333.61","0.12","120","0.1","120","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C26 H22 F9 Li3 N12 O5 -","- C26 H22 F9 Li3 N12 O5 -","- C208 H176 F72 Li24 N96 O40 -","8","1","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate–Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","1.54184","CuKα","","0.053","0.0459","","","0.1204","0.1284","","","","","","1.026","","","","has coordinates,has disorder","301779","2025-08-18","16:06:55",""
"1548848","6.9332","0.0004","9.311","0.0005","15.6864","0.0008","90","","91.59","0.005","90","","1012.25","0.1","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H6 F3 Li N4 O3 -","- C6 H6 F3 Li N4 O3 -","- C24 H24 F12 Li4 N16 O12 -","4","1","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate‒Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","1.54184","CuKα","","0.0583","0.0535","","","0.1423","0.148","","","","","","1.047","","","","has coordinates","206065","2020-10-21","18:00:00",""
"1548849","9.0805","0.0012","6.7141","0.0006","18.9826","0.0018","90","","91.321","0.009","90","","1157","0.2","100","0.1","100","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H8 F3 Li N4 O4 -","- C6 H8 F3 Li N4 O4 -","- C24 H32 F12 Li4 N16 O16 -","4","1","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate‒Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","0.71073","MoKα","","0.0621","0.0438","","","0.1333","0.1392","","","","","","1.075","","","","has coordinates","206065","2020-10-21","18:00:00",""
"1548850","7.3838","0.0005","8.5505","0.0005","9.9562","0.0006","112.61","0.006","109.205","0.006","93.78","0.005","534.47","0.07","100","0.1","100","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C12 H12 F6 Li2 N8 O6 -","- C12 H12 F6 Li2 N8 O6 -","- C12 H12 F6 Li2 N8 O6 -","1","0.5","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate–Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","1.54184","CuKα","","0.0417","0.0385","","","0.1054","0.1084","","","","","","1.05","","","","has coordinates","301779","2025-08-18","16:06:55",""
"1548851","8.5247","0.0004","10.0929","0.0004","15.4277","0.0008","102.766","0.004","99.27","0.004","98.81","0.004","1252.86","0.11","120","0.1","120","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C18 H16 F6 Li2 N8 O4 -","- C18 H16 F6 Li2 N8 O4 -","- C36 H32 F12 Li4 N16 O8 -","2","1","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate–Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","0.71073","MoKα","","0.0386","0.032","","","0.0758","0.0799","","","","","","1.039","","","","has coordinates","301779","2025-08-18","16:06:55",""
"1548852","8.653","0.014","18.007","0.005","16.68","0.04","90","","91.5","0.3","90","","2598","8","120","0.1","120","0.1","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C16 H18 F6 Li2 N8 O6 -","- C16 H18 F6 Li2 N8 O6 -","- C64 H72 F24 Li8 N32 O24 -","4","1","","Dranka, Maciej; Jankowski, Piotr; Żukowska, Grażyna Z.","Snapshots of the Hydrolysis of Lithium 4,5-Dicyanoimidazolate‒Glyme Solvates. Impact of Water Molecules on Aggregation Processes in Lithium-Ion Battery Electrolytes","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.7b11145","","x-ray","0.71073","MoKα","","0.138","0.1287","","","0.4384","0.4439","","","","","","2.045","","","","has coordinates,has disorder","206065","2020-10-21","18:00:00",""
"1549033","8.347","0.0005","8.347","0.0005","10.218","0.0007","90","","90","","120","","616.53","0.07","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C H5 Br3 N2 Pb -","- C Br3 N1.98 Pb -","- C3 Br9 N5.94 Pb3 -","3","0.166667","","Govinda, Sharada; Kore, Bhushan P.; Swain, Diptikanta; Hossain, Akmal; De, Chandan; Guru Row, Tayur N.; Sarma, D. D.","Critical Comparison of FAPbX3 and MAPbX3 (X = Br and Cl): How Do They Differ?","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.8b00602","","","0.71073","MoKα","","0.0369","0.0369","","","0.0842","0.0842","","","","","","1.109","","","","has coordinates","206869","2020-10-21","18:00:00",""
"1549034","5.7379","0.0003","5.7379","0.0003","5.7379","0.0003","90","","90","","90","","188.912","0.017","295","2","295","2","","","","","","","","5","P m -3 m","-P 4 2 3","221","","","","- C H5 Cl3 N2 Pb -","- C1.0002 Cl3 N1.9992 Pb -","- C1.0002 Cl3 N1.9992 Pb -","1","0.0208333","","Govinda, Sharada; Kore, Bhushan P.; Swain, Diptikanta; Hossain, Akmal; De, Chandan; Guru Row, Tayur N.; Sarma, D. D.","Critical Comparison of FAPbX3 and MAPbX3 (X = Br and Cl): How Do They Differ?","The Journal of Physical Chemistry C","2018","","","","","10.1021/acs.jpcc.8b00602","","","0.71073","MoKα","","0.0229","0.0216","","","0.0394","0.0398","","","","","","1.162","","","","has coordinates","206870","2020-10-21","18:00:00",""
"1552546","5.1875","0.0001","9.0047","0.0002","20.0217","0.0005","90","","95.752","0.001","90","","930.54","0.04","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- Al1.95 H2 K O12 Si4 Ti0.05 -","- Al1.874 H2 K0.939 O12 Si4 Ti0.19 -","- Al7.496 H8 K3.756 O48 Si16 Ti0.76 -","4","0.5","","Stubbs, Joanne E.; Legg, Benjamin A.; Lee, Sang Soo; Dera, Przemyslaw; De Yoreo, James J.; Fenter, Paul; Eng, Peter J.","Epitaxial Growth of Gibbsite Sheets on the Basal Surface of Muscovite Mica","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b08219","","","0.56086","AgKα","","0.0793","0.0781","","","0.2197","0.222","","","","","","1.14","","","","has coordinates","220613","2020-10-21","18:00:00",""
"1552547","7.2416","0.0006","19.5787","0.0015","12.4951","0.001","90","","104.895","0.003","90","","1712","0.2","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H14 N2 O2 -","- C22 H14 N2 O2 -","- C88 H56 N8 O8 -","4","1","","Wang, Zhiqiang; Wang, Mengzhu; Peng, Jingqing; Xie, Yufeng; Liu, Miaochang; Gao, Wenxia; Zhou, Yunbing; Huang, Xiaobo; Wu, Huayue","Polymorphism and Multicolor Mechanofluorochromism of a D-π-A Asymmetric 4H-Pyran Derivative with Aggregation-Induced Emission Property","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b06912","","","0.71073","MoKα","","0.0894","0.0548","","","0.1334","0.1604","","","","","","1.052","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552548","7.2532","0.0004","19.5985","0.0011","12.5057","0.0007","90","","105.046","0.002","90","","1716.76","0.17","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C22 H14 N2 O2 -","- C22 H14 N2 O2 -","- C88 H56 N8 O8 -","4","1","","Wang, Zhiqiang; Wang, Mengzhu; Peng, Jingqing; Xie, Yufeng; Liu, Miaochang; Gao, Wenxia; Zhou, Yunbing; Huang, Xiaobo; Wu, Huayue","Polymorphism and Multicolor Mechanofluorochromism of a D-π-A Asymmetric 4H-Pyran Derivative with Aggregation-Induced Emission Property","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b06912","","","0.71073","MoKα","","0.0858","0.0498","","","0.1088","0.1293","","","","","","1.063","","","","has coordinates","301780","2025-08-18","21:43:26",""
"1552861","7.1661","0.0003","15.084","0.0006","19.1836","0.0009","90","","103.732","0.004","90","","2014.35","0.15","103","2","103","2","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","","","- C56 H80 Cl16 N16 O16 Zn4 -","- C56 H80 Cl16 N16 O16 Zn4 -","- C56 H80 Cl16 N16 O16 Zn4 -","1","0.25","","Nie, Yu; Zhang, Zhi-Xu; Shi, Ping-Ping; Zhang, Wan-Ying; Ye, Qiong; Fu, Da-Wei","Flexible Thin Film and Bulk Switchable Relaxor Coexisting Most Optimal 473 nm Blue Light without Blue-Light Hazard/Visual Injury","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b09239","","","0.71073","MoKα","","0.1148","0.1021","","","0.2082","0.2102","","","","","","1.052","","","","has coordinates,has disorder","227682","2020-10-21","18:00:00",""
"1552862","19.0387","0.0013","15.0913","0.0009","7.2869","0.0005","90","","96.822","0.006","90","","2078.8","0.2","293","2","293","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C14 H16 Cl4 D6 N4 O4 Zn -","- C14 H16 Cl4 D6 N4 O4 Zn -","- C56 H64 Cl16 D24 N16 O16 Zn4 -","4","0.5","","Nie, Yu; Zhang, Zhi-Xu; Shi, Ping-Ping; Zhang, Wan-Ying; Ye, Qiong; Fu, Da-Wei","Flexible Thin Film and Bulk Switchable Relaxor Coexisting Most Optimal 473 nm Blue Light without Blue-Light Hazard/Visual Injury","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b09239","","","0.71073","MoKα","","0.0472","0.0413","","","0.1294","0.1331","","","","","","1.081","","","","has coordinates","227683","2020-10-21","18:00:00",""
"1552863","19.0472","0.0008","15.0384","0.0006","7.2585","0.0004","90","","96.774","0.004","90","","2064.61","0.17","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C14 H22 Cl4 N4 O4 Zn -","- C14 H22 Cl4 N4 O4 Zn -","- C56 H88 Cl16 N16 O16 Zn4 -","4","0.5","","Nie, Yu; Zhang, Zhi-Xu; Shi, Ping-Ping; Zhang, Wan-Ying; Ye, Qiong; Fu, Da-Wei","Flexible Thin Film and Bulk Switchable Relaxor Coexisting Most Optimal 473 nm Blue Light without Blue-Light Hazard/Visual Injury","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b09239","","","0.71073","MoKα","","0.095","0.0889","","","0.2471","0.2503","","","","","","1.015","","","","has coordinates","227684","2020-10-21","18:00:00",""
"1552916","8.39","0.003","9.828","0.003","13.251","0.004","79.129","0.011","87.424","0.007","89.762","0.007","1071.9","0.6","293.15","","293.15","","","","","","","","","2","P -1","-P 1","2","","","","- C30 H26 -","- C30 H26 -","- C60 H52 -","2","1","","Zhu, Wen-Sai; Han, Ya-Min; An, Xiang; Weng, Jie-Na; Yu, Meng-Na; Bai, Lu-Bing; Wei, Chuan-Xin; Lin, Jin-Yi; Liu, Wei; Ou, Chang-Jin; Xie, Ling-Hai; Ding, Xue-Hua; Zhao, Jian-Feng; Xu, Chun-Xiang; Huang, Wei","Highly Emissive Hierarchical Uniform Dialkylfluorene-Based Dimer Microcrystals for Ultraviolet Organic Laser","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b07895","","x-ray","0.71073","MoKα","","0.1248","0.0978","","","0.2525","0.2849","","","","","","1.039","","","","has coordinates","301780","2025-08-18","21:43:28",""
"1554053","10.194","0.002","11.472","0.002","13.683","0.003","90","","97.76","0.03","90","","1585.5","0.6","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 N O2 -","- C20 H17 N O2 -","- C80 H68 N4 O8 -","4","1","","Hariharan, P. S.; Venkataramanan, N. S.; Moon, Dohyun; Anthony, Savarimuthu Philip","Self-Reversible Mechanochromism and Thermochromism of a Triphenylamine-Based Molecule: Tunable Fluorescence and Nanofabrication Studies","The Journal of Physical Chemistry C","2015","119","17","9460","","10.1021/acs.jpcc.5b00310","","","0.62998","synchrotron","","0.0449","0.0393","","","0.1116","0.1158","","","","","","1.066","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554054","6.1967","0.0015","12.558","0.003","18.169","0.004","90","","95.745","0.003","90","","1406.8","0.6","173","2","173","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","(G3)1:LiPF6","","","- C8 H18 F6 Li O4 P -","- C8 H18 F6 Li O4 P -","- C32 H72 F24 Li4 O16 P4 -","4","1","","Han, Sang-Don; Yun, Sung-Hyun; Borodin, Oleg; Seo, Daniel M.; Sommer, Roger D.; Young, Victor G.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiPF6 Electrolytes","The Journal of Physical Chemistry C","2015","119","16","8492","","10.1021/acs.jpcc.5b00826","","","0.71073","MoKα","","0.036","0.0306","","","0.0726","0.0753","","","","","","1.037","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554055","9.5125","0.0006","21.8997","0.0013","8.5903","0.0006","90","","90","","90","","1789.5","0.2","110","2","110","2","","","","","","","","6","P n m a","-P 2ac 2n","62","(DEC)2:LiPF6","","","- C5 H10 F3 Li0.5 O3 P0.5 -","- C5 H10 F3 Li0.5 O3 P0.5 -","- C40 H80 F24 Li4 O24 P4 -","8","1","","Han, Sang-Don; Yun, Sung-Hyun; Borodin, Oleg; Seo, Daniel M.; Sommer, Roger D.; Young, Victor G.; Henderson, Wesley A.","Solvate Structures and Computational/Spectroscopic Characterization of LiPF6 Electrolytes","The Journal of Physical Chemistry C","2015","119","16","8492","","10.1021/acs.jpcc.5b00826","","","0.71073","MoKα","","0.1045","0.0826","","","0.2273","0.2381","","","","","","1.19","","","","has coordinates","236506","2020-10-21","18:00:00",""
"1554056","9.93781","0.00014","15.1528","0.0002","17.8125","0.0002","69.7564","0.0013","88.9555","0.0011","87.1772","0.0012","2513.57","0.06","100","","100","","","","","","","","","4","P -1","-P 1","2","","5,9,14,18-tetraoctyloxy-dinaphto[2,3-a:2,3-h]phenazine","","- C60 H80 N2 O4 -","- C60 H80 N2 O4 -","- C120 H160 N4 O8 -","2","1","","Kotwica, Kamil; Bujak, Piotr; Wamil, Damian; Pieczonka, Adam; Wiosna-Salyga, Gabriela; Gunka, Piotr A.; Jaroch, Tomasz; Nowakowski, Robert; Luszczynska, Beata; Witkowska, Ewelina; Glowacki, Ireneusz; Ulanski, Jacek; Zagorska, Malgorzata; Pron, Adam","Structural, Spectroscopic, Electrochemical, and Electroluminescent Properties of Tetraalkoxydinaphthophenazines: New Solution-Processable Nonlinear Azaacenes","The Journal of Physical Chemistry C","2015","119","19","10700","","10.1021/acs.jpcc.5b01557","","x-ray","0.71073","MoKα","","0.0809","0.0513","","","0.1326","0.1543","","","","","","1.024","","","","has coordinates","236511","2020-10-21","18:00:00",""
"1554057","9.8574","0.0005","17.6322","0.0007","17.7861","0.0008","68.547","0.004","87.477","0.004","89.776","0.004","2874.1","0.2","120","2","120","","","","","","","","","4","P -1","-P 1","2","","5,9,14,18-tetradecyloxy-dinaphto[2,3-a:2,3-h]phenazine","","- C68 H96 N2 O4 -","- C68 H96 N2 O4 -","- C136 H192 N4 O8 -","2","1","","Kotwica, Kamil; Bujak, Piotr; Wamil, Damian; Pieczonka, Adam; Wiosna-Salyga, Gabriela; Gunka, Piotr A.; Jaroch, Tomasz; Nowakowski, Robert; Luszczynska, Beata; Witkowska, Ewelina; Glowacki, Ireneusz; Ulanski, Jacek; Zagorska, Malgorzata; Pron, Adam","Structural, Spectroscopic, Electrochemical, and Electroluminescent Properties of Tetraalkoxydinaphthophenazines: New Solution-Processable Nonlinear Azaacenes","The Journal of Physical Chemistry C","2015","119","19","10700","","10.1021/acs.jpcc.5b01557","","x-ray","1.54184","CuKα","","0.1066","0.0686","","","0.2049","0.2499","","","","","","1.064","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554058","12.663","0.0017","33.528","0.004","12.2027","0.0012","90","","90","","90","","5180.8","1.1","296","2","296","2","","","","","","","","4","F d d 2","F 2 -2d","43","","1-(piperidin-1-yl(pyridin-4-yl)methyl)urea","","- C12 H18 N4 O -","- C12 H18 N4 O -","- C192 H288 N64 O16 -","16","1","","Jeeva, Mani; Prabhu, G. Venkatesa; Boobalan, Maria susai; Rajesh, Chinnaiyan Mahalingam","Interactions and Inhibition Effect of Urea-Derived Mannich Bases on a Mild Steel Surface in HCl","The Journal of Physical Chemistry C","2015","119","38","22025","","10.1021/acs.jpcc.5b05788","","x-ray","0.71073","MoKα","","0.0705","0.0533","","","0.1345","0.1543","","","","","","1.063","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554059","12.2079","0.0011","34.449","0.003","11.8236","0.0006","90","","90","","90","","4972.4","0.7","293","2","293","2","","","","","","","","4","F d d 2","F 2 -2d","43","morpholinopyridinylurea","1-(morpholino(pyridin-4-yl)methyl)urea","","- C11 H16 N4 O2 -","- C11 H16 N4 O2 -","- C176 H256 N64 O32 -","16","1","","Jeeva, Mani; Prabhu, G. Venkatesa; Boobalan, Maria susai; Rajesh, Chinnaiyan Mahalingam","Interactions and Inhibition Effect of Urea-Derived Mannich Bases on a Mild Steel Surface in HCl","The Journal of Physical Chemistry C","2015","119","38","22025","","10.1021/acs.jpcc.5b05788","","x-ray","0.71073","MoKα","","0.0546","0.045","","","0.1677","0.1969","","","","","","0.818","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554060","8.4758","0.0003","44.7106","0.0015","9.2023","0.0003","90","","115.97","0.0015","90","","3135.15","0.19","200","2","200","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C25 H13 F6 I6 O P -","- C25 H13 F6 I6 O P -","- C100 H52 F24 I24 O4 P4 -","4","1","","Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.","Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I–C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory","The Journal of Physical Chemistry C","2015","119","48","27104","","10.1021/acs.jpcc.5b09737","","","0.71073","MoKα","","0.0503","0.0492","","","0.1073","0.1077","","","","","","1.348","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554061","8.6823","0.0002","12.8395","0.0002","15.127","0.0003","90.4885","0.001","97.5416","0.001","105.886","0.0011","1606.12","0.06","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","","","- C30 H15 F8 I4 O P -","- C30 H15 F8 I4 O P -","- C60 H30 F16 I8 O2 P2 -","2","1","","Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.","Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I‒C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory","The Journal of Physical Chemistry C","2015","119","48","27104","","10.1021/acs.jpcc.5b09737","","","0.71073","MoKα","","0.052","0.0408","","","0.1019","0.1092","","","","","","1.034","","","","has coordinates,has disorder","236517","2020-10-21","18:00:00",""
"1554062","9.7436","0.0002","10.7585","0.0002","13.5453","0.0003","113.174","0.001","96.9048","0.001","107.42","0.0011","1198.74","0.05","200","2","200","2","","","","","","","","6","P -1","-P 1","2","","","","- C24 H15 F3 I3 O P -","- C24 H15 F3 I3 O P -","- C48 H30 F6 I6 O2 P2 -","2","1","","Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.","Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I–C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory","The Journal of Physical Chemistry C","2015","119","48","27104","","10.1021/acs.jpcc.5b09737","","","0.71073","MoKα","","0.0216","0.0198","","","0.0519","0.053","","","","","","1.017","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554063","21.9816","0.0016","18.0739","0.0014","5.8075","0.0004","90","","90","","90","","2307.3","0.3","200","2","200","2","","","","","","","","7","P n m a","-P 2ac 2n","62","","","","- C21 H16 F4 I2 N O P -","- C21 H17 F4 I2 N O P -","- C84 H68 F16 I8 N4 O4 P4 -","4","0.5","","Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.","Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I‒C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory","The Journal of Physical Chemistry C","2015","119","48","27104","","10.1021/acs.jpcc.5b09737","","","0.71073","MoKα","","0.0192","0.0182","","","0.0492","0.0497","","","","","","1.022","","","","has coordinates","236520","2020-10-21","18:00:00",""
"1554064","9.319","0.0006","25.4268","0.0018","13.8063","0.0009","90","","103.942","0.0017","90","","3175.1","0.4","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C30 H15 F8 I4 O P -","- C30 H15 F8 I4 O P -","- C120 H60 F32 I16 O4 P4 -","4","1","","Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.","Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I–C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory","The Journal of Physical Chemistry C","2015","119","48","27104","","10.1021/acs.jpcc.5b09737","","","0.71073","MoKα","","0.0353","0.0339","","","0.085","0.0864","","","","","","1.044","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554065","9.4976","0.001","20.413","0.002","10.0843","0.0009","90","","112.307","0.009","90","","1808.8","0.3","293","","293","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","9,10-Diphenylanthracene","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.1273","0.0478","","0.0577","0.0457","0.0457","","","","","","0.9513","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554066","9.4051","0.0009","20.2644","0.0019","9.9777","0.0009","90","","113.003","0.009","90","","1750.4","0.3","105","","293","","","","","","","","9,10-Diphemylanthracene","2","P 1 21/a 1","-P 2yab","14","","","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.0945","0.0475","","0.0875","0.0782","0.0782","","","","","","0.8514","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554067","9.4528","0.0009","20.337","0.0019","10.0264","0.0009","90","","112.802","0.009","90","","1776.9","0.3","200","","293","","","","","","","","9,10-Diphenilanthracene","2","P 1 21/a 1","-P 2yab","14","","","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.1177","0.0472","","0.0777","0.0704","0.0704","","","","","","0.8308","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554068","9.216","0.002","21.111","0.005","10.041","0.002","90","","111.404","0.004","90","","1818.8","0.7","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","9,10-Diphenylanthracene","","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.0857","0.0533","","","0.1367","0.1516","","","","","","1.077","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554069","5.93493","0.0001","6.94133","0.00011","20.5754","0.0006","90","","90","","90","","847.63","0.03","","","294","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H16 N2 O3 -","- C6 H16 N2 O3 -","- C24 H64 N8 O12 -","4","1","","Williams, P. Andrew; Hughes, Colan E.; Martin, Jean; Courvoisier, Emilie; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.","Understanding the Solid-State Hydration Behavior of a Common Amino Acid: Identification, Structural Characterization, and Hydration/Dehydration Processes of New Hydrate Phases of l-Lysine","The Journal of Physical Chemistry C","2016","120","17","9385","","10.1021/acs.jpcc.5b12420","powder diffraction","x-ray","1.5406","","","","","","","","","0.09509","","1.47","","","","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554070","9.5309","0.00027","5.21728","0.00017","17.6011","0.0008","90","","101.078","0.004","90","","858.91","0.06","","","294","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C12 H29.99 N4 O5 -","- C12 H29.994 N4 O5 -","- C24 H59.988 N8 O10 -","2","0.5","","Williams, P. Andrew; Hughes, Colan E.; Martin, Jean; Courvoisier, Emilie; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.","Understanding the Solid-State Hydration Behavior of a Common Amino Acid: Identification, Structural Characterization, and Hydration/Dehydration Processes of New Hydrate Phases of l-Lysine","The Journal of Physical Chemistry C","2016","120","17","9385","","10.1021/acs.jpcc.5b12420","powder diffraction","x-ray","1.5406","","","","","","","","","0.24366","","1.37","","","","","","","has coordinates","236527","2020-10-21","18:00:00",""
"1554071","25.7579","0.001","15.1253","0.0006","34.8905","0.0016","90","","90.269","0.003","90","","13593","1","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C72 H162 Au30 S18 -","- C72 H162 Au30 S18 -","- C288 H648 Au120 S72 -","4","1","","Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro","Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18","The Journal of Physical Chemistry C","2016","120","11","6256","","10.1021/acs.jpcc.6b00062","","","0.7293","synchrotron","","0.146","0.1093","","","0.2403","0.2656","","","","","","1.129","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""
"1554072","15.5483","0.0006","19.9503","0.0007","25.7248","0.001","110.284","0.002","92.037","0.002","108.139","0.002","7020.1","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C72 H162 Au30 S18 -","- C71.972 H161.937 Au30 S18 -","- C143.944 H323.874 Au60 S36 -","2","1","","Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro","Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18","The Journal of Physical Chemistry C","2016","120","11","6256","","10.1021/acs.jpcc.6b00062","","","0.7749","synchrotron","","0.0871","0.0526","","","0.1163","0.1335","","","","","","1.027","","","","has coordinates,has disorder","236530","2020-10-21","18:00:00",""
"1554073","36.1167","0.0008","36.1167","0.0008","14.507","0.0004","90","","90","","90","","18923.2","0.8","293","2","293","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C66 H132 Co4 Dy2 N8 O30 -","- C66 H132 Co4 Dy2 N8 O30 -","- C528 H1056 Co32 Dy16 N64 O240 -","8","0.5","","Radu, Ioana; Kravtsov, Victor Ch.; Krämer, Karl; Decurtins, Silvio; Liu, Shi-Xia; Reu, Oleg S.; Ostrovsky, Serghei M.; Klokishner, Sophia I.; Baca, Svetlana G.","Synthesis, Characterization, and Modeling of Magnetic Properties of a Hexanuclear Amino Alcohol-Supported {CoII2CoIII2DyIII2} Pivalate Cluster","The Journal of Physical Chemistry C","2016","120","13","7435","","10.1021/acs.jpcc.6b01378","","","0.71073","MoKα","","0.0959","0.0502","","","0.1039","0.1192","","","","","","1.003","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""
"1554074","7.3893","0.0003","21.4956","0.0008","20.095","0.0008","90","","91.442","0.002","90","","3190.8","0.2","105","","105","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C38 H31 N5 S2 -","- C38 H31 N5 S2 -","- C152 H124 N20 S8 -","4","1","","Tremblay, Marie-Hélène; Skalski, Thomas; Gautier, Yohan; Pianezzola, Grégory; Skene, W. G.","Investigation of Triphenylamine–Thiophene–Azomethine Derivatives: Toward Understanding Their Electrochromic Behavior","The Journal of Physical Chemistry C","2016","120","17","9081","","10.1021/acs.jpcc.6b01675","","x-ray","1.34139","GaKα","","0.0726","0.0591","","","0.1461","0.1571","","","","","","1.024","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554075","6.0602","0.0004","13.2376","0.0007","17.2213","0.001","88.871","0.002","85.214","0.002","79.282","0.002","1352.69","0.14","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H10 Cl N O2 -","- C9 H10 Cl N O2 -","- C54 H60 Cl6 N6 O12 -","6","3","","Szell, Patrick M. J.; Bryce, David L.","35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles","The Journal of Physical Chemistry C","2016","120","20","11121","","10.1021/acs.jpcc.6b02806","","","0.71073","MoKα","","0.0605","0.0454","","","0.1276","0.1377","","","","","","1.073","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554076","3.8642","0.0002","13.7861","0.0007","13.8809","0.0007","90","","91.073","0.004","90","","739.34","0.07","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H3 Cl2 N -","- C7 H3 Cl2 N -","- C28 H12 Cl8 N4 -","4","1","","Szell, Patrick M. J.; Bryce, David L.","35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles","The Journal of Physical Chemistry C","2016","120","20","11121","","10.1021/acs.jpcc.6b02806","","","0.71073","MoKα","","0.0432","0.0367","","","0.1018","0.1083","","","","","","1.043","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1554077","17.9548","0.0008","5.7876","0.0003","26.0111","0.0013","90","","101.218","0.005","90","","2651.3","0.2","293","2","293.15","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C40 H26 -","- C40 H26 -","- C160 H104 -","4","1","","Li, Ye-Xin; Yang, Xiao-Feng; Miao, Jin-Ling; Sun, Guo-Xin","Substitution Position and Vinylene Bond Geometry Modulating the Fluorescence Solvatochromism and Aggregation-Induced Emission of (9-Anthryl)vinyl(1-pyrenyl)vinylbenzene Isomers","The Journal of Physical Chemistry C","2016","120","38","21722","","10.1021/acs.jpcc.6b04392","","x-ray","1.54184","CuKα","","0.106","0.0782","","","0.2099","0.2425","","","","","","1.016","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554078","18.261","0.005","6.743","0.0018","21.906","0.004","90","","98.39","0.02","90","","2668.5","1.1","293","2","293.15","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C40 H26 -","- C40 H26 -","- C160 H104 -","4","1","","Li, Ye-Xin; Yang, Xiao-Feng; Miao, Jin-Ling; Sun, Guo-Xin","Substitution Position and Vinylene Bond Geometry Modulating the Fluorescence Solvatochromism and Aggregation-Induced Emission of (9-Anthryl)vinyl(1-pyrenyl)vinylbenzene Isomers","The Journal of Physical Chemistry C","2016","120","38","21722","","10.1021/acs.jpcc.6b04392","","x-ray","1.54184","CuKα","","0.1773","0.0892","","","0.2145","0.289","","","","","","0.96","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554079","15.2929","0.0017","15.2929","0.0017","22.699","0.003","90","","90","","120","","4597.5","0.9","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- B8 Ba10 F K5 O24 -","- B8 Ba10.02 F K4.98 O24 -","- B48 Ba60.12 F6 K29.88 O144 -","6","0.166667","","Liu, Lili; Yang, Yun; Jing, Qun; Dong, Xiaoyu; Yang, Zhihua; Pan, Shilie; Wu, Kui","K5Ba10(BO3)8F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure","The Journal of Physical Chemistry C","2016","120","33","18763","","10.1021/acs.jpcc.6b05489","","","0.71073","MoKα","","0.0381","0.0339","","","0.0936","0.0965","","","","","","1.099","","","","has coordinates","236544","2020-10-21","18:00:00",""
"1554080","7.2297","0.0002","9.3101","0.0003","23.7779","0.0006","90","","96.213","0.002","90","","1591.07","0.08","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H14 B F2 N3 O -","- C19 H14 B F2 N3 O -","- C76 H56 B4 F8 N12 O4 -","4","1","","Singh, Roop Shikha; Kumar, Ashish; Mukhopadhyay, Sujay; Sharma, Gunjan; Koch, Biplob; Pandey, Daya Shankar","An Unconventional Mechanistic Insight on Aggregation Induced Emission in Novel Boron Dipyrromethenes and Their Rational Biological Realizations","The Journal of Physical Chemistry C","2016","120","39","22605","","10.1021/acs.jpcc.6b05548","","","0.71073","MoKα","","0.0783","0.0553","","","0.1368","0.1509","","","","","","1.078","","","","has coordinates","236546","2020-10-21","18:00:00",""
"1554081","10.4767","0.0008","20.757","0.0011","8.7718","0.0007","90","","107.202","0.008","90","","1822.2","0.2","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 B F2 N3 O2 -","- C20 H16 B F2 N3 O2 -","- C80 H64 B4 F8 N12 O8 -","4","1","","Singh, Roop Shikha; Kumar, Ashish; Mukhopadhyay, Sujay; Sharma, Gunjan; Koch, Biplob; Pandey, Daya Shankar","An Unconventional Mechanistic Insight on Aggregation Induced Emission in Novel Boron Dipyrromethenes and Their Rational Biological Realizations","The Journal of Physical Chemistry C","2016","120","39","22605","","10.1021/acs.jpcc.6b05548","","","0.71073","MoKα","","0.0849","0.0622","","","0.204","0.2294","","","","","","0.815","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554082","14.5623","0.0002","7.70158","0.00008","16.3082","0.0003","90","","115.411","0.002","90","","1652.06","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H18 Fe N2 O -","- C21 H18 Fe N2 O -","- C84 H72 Fe4 N8 O4 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","0.71073","MoKα","","0.0309","0.027","","","0.0724","0.0749","","","","","","1.043","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554083","15.4527","0.0002","9.963","0.0001","10.9741","0.0002","90","","109.922","0.002","90","","1588.41","0.04","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 F Fe N2 -","- C20 H17 F Fe N2 -","- C80 H68 F4 Fe4 N8 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554084","15.977","0.0003","9.55612","0.00014","11.1645","0.0002","90","","104.582","0.0019","90","","1649.67","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H17 Fe N3 -","- C21 H17 Fe N3 -","- C84 H68 Fe4 N12 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","0.71073","MoKα","","0.0317","0.0274","","","0.0751","0.0773","","","","","","1.044","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554085","14.02705","0.00015","7.704","0.00006","16.75104","0.00016","90","","112.412","0.0012","90","","1673.45","0.03","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H17 Fe N3 O2 -","- C20 H17 Fe N3 O2 -","- C80 H68 Fe4 N12 O8 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","1.54184","CuKα","","0.034","0.0336","","","0.0917","0.0921","","","","","","1.081","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554086","6.06","0.002","7.962","0.003","15.135","0.005","97.682","0.006","93.7","0.005","96.533","0.006","716.6","0.4","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","1-(2,2'-bithien-5-yl)-4-(4-fluorophenyl)-1H-1,2,3-triazole","","- C16 H10 F N3 S2 -","- C16 H10 F N3 S2 -","- C32 H20 F2 N6 S4 -","2","1","","Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng","Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl–Triazole–Thienyl Compounds","The Journal of Physical Chemistry C","2016","120","38","21778","","10.1021/acs.jpcc.6b06904","","","0.71073","MoKα","","0.1452","0.0638","","","0.1168","0.1443","","","","","","0.928","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""
"1554087","6.0478","0.0009","12.876","0.002","16.732","0.003","90","","90","","90","","1302.9","0.4","193","2","193","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H14 N4 S -","- C14 H14 N4 S -","- C56 H56 N16 S4 -","4","1","","Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng","Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl–Triazole–Thienyl Compounds","The Journal of Physical Chemistry C","2016","120","38","21778","","10.1021/acs.jpcc.6b06904","","","0.71073","MoKα","","0.0684","0.0439","","","0.0813","0.0889","","","","","","1.034","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554088","31.455","0.005","5.6198","0.0008","23.722","0.003","90","","90","","90","","4193.4","1","193","2","193","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C16 H11 N3 S2 -","- C16 H11 N3 S2 -","- C192 H132 N36 S24 -","12","3","","Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng","Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl‒Triazole‒Thienyl Compounds","The Journal of Physical Chemistry C","2016","120","38","21778","","10.1021/acs.jpcc.6b06904","","","0.71073","MoKα","","0.0505","0.0403","","","0.0877","0.0929","","","","","","1.028","","","","has coordinates,has disorder","236551","2020-10-21","18:00:00",""
"1554089","7.1982","0.0014","9.042","0.0018","10.639","0.002","93.52","0.03","96.36","0.03","111.59","0.03","636","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H26 Cl6 O4 Sb -","- C20 H26 Cl6 O4 Sb -","- C20 H26 Cl6 O4 Sb -","1","0.5","","Navale, Tushar S.; Talipov, Marat R.; Shukla, Ruchi; Rathore, Rajendra","Interplay between Entropy and Enthalpy in (Intramolecular) Cyclophane-Like Folding versus (Intermolecular) Dimerization of Diarylalkane Cation Radicals","The Journal of Physical Chemistry C","2016","120","35","19558","","10.1021/acs.jpcc.6b07006","","","1.54178","CuKα","","0.016","0.016","","","0.0404","0.0404","","","","","","1.053","","","","has coordinates,has disorder","236553","2020-10-21","18:00:00",""
"1554090","7.2231","0.0001","8.1194","0.0001","14.4953","0.0002","90","","91.139","0.001","90","","849.94","0.02","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C20 H26 O4 -","- C20 H26 O4 -","- C40 H52 O8 -","2","0.5","","Navale, Tushar S.; Talipov, Marat R.; Shukla, Ruchi; Rathore, Rajendra","Interplay between Entropy and Enthalpy in (Intramolecular) Cyclophane-Like Folding versus (Intermolecular) Dimerization of Diarylalkane Cation Radicals","The Journal of Physical Chemistry C","2016","120","35","19558","","10.1021/acs.jpcc.6b07006","","","1.54178","CuKα","","0.0296","0.029","","","0.0815","0.0822","","","","","","1.021","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554091","23.1475","0.0013","23.1475","0.0013","12.6145","0.0009","90","","90","","90","","6758.9","0.7","296","2","296","2","","","","","","","","4","P 42/n :2","-P 4bc","86","","","","- C42 H36 N2 O2 -","- C42 H36 N2 O2 -","- C336 H288 N16 O16 -","8","1","","Mallia, Ajith R.; Hariharan, Mahesh","Self-Assembled Donor–Acceptor Trefoils: Long-Lived Charge Separated State through Aggregation","The Journal of Physical Chemistry C","2017","121","9","4778","","10.1021/acs.jpcc.6b10765","","","0.71073","MoKα","","0.1729","0.0958","","","0.2612","0.3552","","","","","","1.066","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554092","11.584","0.002","12.031","0.002","18.156","0.004","90","","96.06","0.03","90","","2516.2","0.8","293","2","293","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C28 H28 N2 O4 -","- C28 H28 N2 O4 -","- C112 H112 N8 O16 -","4","2","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","0.71073","MoKα","","0.0896","0.0424","","","0.0983","0.1271","","","","","","1.012","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""
"1554093","9.65062","0.00013","11.62065","0.00013","19.4417","0.0002","90","","90","","90","","2180.32","0.04","291.25","0.1","291.25","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H24 N2 O4 -","- C26 H24 N2 O4 -","- C104 H96 N8 O16 -","4","1","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","x-ray","1.54184","CuKα","","0.0279","0.0258","","","0.065","0.0668","","","","","","1.016","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554094","9.754","0.002","11.691","0.002","19.628","0.004","90","","90","","90","","2238.3","0.8","295.15","","295.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C26 H24 N2 O4 -","- C26 H24 N2 O4 -","- C104 H96 N8 O16 -","4","1","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","0.71073","MoKα","","0.0544","0.0391","","","0.0796","0.0855","","","","","","0.772","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554095","16.479","0.003","9.0821","0.0018","15.44","0.003","90","","101.98","0.03","90","","2260.5","0.8","293","2","293","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H23 Br N2 O4 -","- C26 H23 Br N2 O4 -","- C104 H92 Br4 N8 O16 -","4","1","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","0.71073","MoKα","","0.1023","0.0467","","","0.1062","0.1793","","","","","","1.16","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554096","11.3983","0.0004","11.3983","0.0004","36.807","0.003","90","","90","","90","","4782","0.5","296.15","","296.15","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C26 H23 Br N2 O4 -","- C26 H23 Br N2 O4 -","- C208 H184 Br8 N16 O32 -","8","1","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","0.71073","MoKα","","0.085","0.0432","","","0.0783","0.0906","","","","","","1.071","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554097","11.4","0.03","19.6","0.05","11.58","0.03","90","","91.95","0.05","90","","2586","12","296.15","","296.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C28 H27 Br N2 O4 -","- C28 H27 Br N2 O4 -","- C112 H108 Br4 N8 O16 -","4","2","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","0.71073","MoKα","","0.1595","0.0858","","","0.2166","0.2591","","","","","","1.028","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554098","10.863","0.004","11.675","0.004","19.581","0.007","90","","77.94","0.005","90","","2428.6","1.5","298.15","","298.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H23 Br N2 O4 -","- C26 H23 Br N2 O4 -","- C104 H92 Br4 N8 O16 -","4","1","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","0.71073","MoKα","","0.1965","0.053","","","0.0867","0.1239","","","","","","0.883","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554099","11.3202","0.0001","11.3202","0.0001","36.3968","0.0007","90","","90","","90","","4664.14","0.11","173","","173","","","","","","","","","5","P 43 21 2","P 4nw 2abw","96","","","","- C26 H23 Br N2 O4 -","- C26 H23 Br N2 O4 -","- C208 H184 Br8 N16 O32 -","8","1","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","1.54178","CuKα","","0.0301","0.0269","","","0.061","0.0627","","","","","","1.067","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554100","11.4015","0.0008","19.6478","0.0015","11.6171","0.0009","90","","91.917","0.003","90","","2600.9","0.3","293.15","","293.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C28 H27 Br N2 O4 -","- C28 H27 Br N2 O4 -","- C112 H108 Br4 N8 O16 -","4","2","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","1.54184","CuKα","","0.1014","0.0802","","","0.2143","0.2676","","","","","","1.11","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554101","11.401","0.005","11.654","0.008","19.628","0.004","90","","96.697","0.006","90","","2590","2","298.15","","298.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C28 H27 Br N2 O4 -","- C28 H27 Br N2 O4 -","- C112 H108 Br4 N8 O16 -","4","1","","Zhu, Qiuhua; Dai, Chenshu; Huang, Cuihong; Zheng, Sichao; Tian, Yuanxin","Racemates Have Much Higher Solid-State Fluorescence Efficiency than Their Levo- and Dextrorotary Enantiomers","The Journal of Physical Chemistry C","2017","121","45","25503","","10.1021/acs.jpcc.7b09170","","","0.71073","MoKα","","0.1773","0.0573","","","0.1146","0.1549","","","","","","0.952","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554102","9.0071","0.0016","15.226","0.003","15.753","0.003","90","","90","","90","","2160.4","0.7","100","2","100","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C26 H26 O4 -","- C26 H26 O4 -","- C104 H104 O16 -","4","0.5","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","0.71073","MoKα","","0.0841","0.0521","","","0.1361","0.1559","","","","","","1.005","","","","has coordinates","236575","2020-10-21","18:00:00",""
"1554103","8.0069","0.0008","15.6265","0.0016","17.2565","0.0018","90","","95.002","0.002","90","","2150.9","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C48 H44 Cl6 O4 Sb -","- C48 H44 Cl6 O4 Sb -","- C96 H88 Cl12 O8 Sb2 -","2","0.5","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","0.71073","MoKα","","0.0729","0.0415","","","0.0851","0.0965","","","","","","1.015","","","","has coordinates","236576","2020-10-21","18:00:00",""
"1554104","24.449","0.004","15.41","0.002","26.186","0.004","90","","110.194","0.002","90","","9259","2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C26.77 H27.55 Cl7.55 O4 Sb -","- C26.774 H27.548 Cl7.548 O4 Sb -","- C321.288 H330.576 Cl90.576 O48 Sb12 -","12","3","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","0.71073","MoKα","","0.1848","0.0724","","","0.1442","0.1879","","","","","","1.016","","","","has coordinates,has disorder","236577","2020-10-21","18:00:00",""
"1554105","15.3874","0.0003","12.9063","0.0003","8.8","0.0002","90","","92.315","0.001","90","","1746.2","0.07","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 O2 -","- C24 H22 O2 -","- C96 H88 O8 -","4","1","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","1.54178","CuKα","","0.0363","0.0347","","","0.0972","0.0988","","","","","","0.997","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554106","17.9035","0.0007","4.6373","0.0002","17.9058","0.0007","90","","92.1361","0.0014","90","","1485.58","0.1","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C38 H46 N2 -","- C38 H46 N2 -","- C76 H92 N4 -","2","0.5","","Más-Montoya, Miriam; Georgakopoulos, Stamatis; Cerón-Carrasco, José Pedro; Pérez, José; Tárraga, Alberto; Curiel, David","Structure–Property Correlation behind the High Mobility of Carbazolocarbazole","The Journal of Physical Chemistry C","2018","122","22","11736","","10.1021/acs.jpcc.8b03878","","","0.71073","MoKα","","0.0553","0.0411","","","0.0974","0.1049","","","","","","1.031","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554107","7.2423","0.0002","13.4771","0.0003","16.3116","0.0005","110.15","0.002","97.962","0.002","101.905","0.002","1423.93","0.07","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C60 H62 Cl8 O8 -","- C60 H62 Cl8 O8 -","- C60 H62 Cl8 O8 -","1","0.5","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0364","0.0337","","","0.0888","0.0908","","","","","","1.009","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""
"1554108","9.8693","0.0005","13.3894","0.0006","14.5898","0.0007","102.43","0.003","95.186","0.002","106.663","0.003","1779.7","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C62 H66 Cl18 O8 Sb -","- C62 H66 Cl18 O8 Sb -","- C62 H66 Cl18 O8 Sb -","1","0.5","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0613","0.0532","","","0.1389","0.1452","","","","","","1.004","","","","has coordinates,has disorder","236584","2020-10-21","18:00:00",""
"1554109","31.8593","0.0016","8.0078","0.0004","51.818","0.003","90","","97.15","0.003","90","","13117.2","1.2","120","2","120","2","","","","","","","","2","C 1 2 1","C 2y","5","","","","- C48 H38 -","- C48 H38 -","- C768 H608 -","16","4","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0656","0.0562","","","0.1378","0.144","","","","","","1.024","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554110","9.8602","0.0003","10.0886","0.0002","14.1215","0.0003","71.273","0.001","74.028","0.001","61.981","0.001","1161.38","0.05","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C50 H42 Cl10 Sb -","- C50 H42 Cl10 Sb -","- C50 H42 Cl10 Sb -","1","0.5","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0251","0.0242","","","0.0636","0.0643","","","","","","1.003","","","","has coordinates","236588","2020-10-21","18:00:00",""
"1554111","11.7088","0.0013","5.4866","0.0006","12.494","0.0015","90","","100.697","0.012","90","","788.69","0.16","293.15","","293.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-O form (I)","","","- C6 H7 N3 O S -","- C6 H7 N3 O S -","- C24 H28 N12 O4 S4 -","4","1","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.0741","0.0484","","","0.1311","0.1466","","","","","","1.047","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554112","11.708","0.003","5.4645","0.0009","12.461","0.003","90","","100.72","0.02","90","","783.3","0.3","293.15","","293.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-O form (II)","","","- C6 H7 N3 O S -","- C6 H7 N3 O S -","- C24 H28 N12 O4 S4 -","4","1","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.2077","0.1109","","","0.2498","0.3211","","","","","","1.027","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554113","13.571","0.002","5.8222","0.001","21.393","0.004","90","","96.499","0.002","90","","1679.5","0.5","296","2","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-H form (I)","","","- C6 H7 N3 S2 -","- C6 H7 N3 S2 -","- C48 H56 N24 S16 -","8","2","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.096","0.0471","","","0.0909","0.1092","","","","","","1.007","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554114","13.676","0.005","5.846","0.002","21.421","0.008","90","","95.877","0.005","90","","1703.6","1.1","296.15","","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-H form (II)","","","- C6 H7 N3 S2 -","- C6 H7 N3 S2 -","- C48 H56 N24 S16 -","8","2","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.1528","0.076","","","0.2121","0.2576","","","","","","1.04","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554115","13.5702","0.0019","5.8215","0.0008","21.396","0.003","90","","96.44","0.002","90","","1679.6","0.4","296.15","","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-H form (III)","","","- C6 H7 N3 S2 -","- C6 H7 N3 S2 -","- C48 H56 N24 S16 -","8","2","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.0655","0.0395","","","0.086","0.0976","","","","","","1.049","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554116","8.283","0.002","12.815","0.004","16.686","0.004","67.954","0.007","78.039","0.006","84.714","0.007","1605.8","0.7","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C34 H17 N5 S2 -","- C34 H17 N5 S2 -","- C68 H34 N10 S4 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.09","0.0745","","","0.2183","0.2263","","","","","","1.086","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554117","10.649","0.01","11.826","0.011","17.306","0.016","109.939","0.014","100.431","0.015","92.727","0.014","2001","3","291","2","291","2","","","","","","","","5","P -1","-P 1","2","","","","- C45 H27 Cl3 N4 S -","- C45 H27 Cl3 N4 S -","- C90 H54 Cl6 N8 S2 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.1322","0.0651","","","0.1668","0.1956","","","","","","0.904","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554118","10.498","0.004","11.83","0.004","18.204","0.006","105.686","0.006","91.636","0.007","93.649","0.006","2169.7","1.3","291","2","291","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H26 N4 S -","- C44 H26 N4 S -","- C88 H52 N8 S2 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.2039","0.0925","","","0.1893","0.2149","","","","","","0.972","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554119","8.248","0.003","12.91","0.004","16.731","0.005","112.308","0.005","97.811","0.004","94.47","0.005","1616.5","0.9","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C34 H17 N5 S2 -","- C34 H17 N5 S2 -","- C68 H34 N10 S4 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.1047","0.0685","","","0.1934","0.2143","","","","","","0.982","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554120","12.9552","0.0004","12.9939","0.0004","20.0294","0.0007","90","","90","","90","","3371.72","0.19","120","","120","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C43 H36 N2 O2 S -","- C43 H36 N2 O2 S -","- C172 H144 N8 O8 S4 -","4","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.0352","0.0296","","","0.0692","0.0712","","","","","","1.046","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""
"1554121","13.3299","0.0007","18.653","0.001","12.4216","0.0007","90","","105.127","0.0019","90","","2981.5","0.3","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,7-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C39 H32 N2 O2 S -","- C39 H32 N2 O2 S -","- C156 H128 N8 O8 S4 -","4","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.056","0.0394","","","0.0886","0.0973","","","","","","1.023","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554122","12.4874","0.0006","13.7988","0.0007","18.8029","0.0009","76.4901","0.0019","75.159","0.0018","83.1146","0.0019","3039","0.3","120","","120","","","","","","","","","5","P -1","-P 1","2","","3,6-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C39 H32 N2 O2 S -","- C39 H32 N2 O2 S -","- C156 H128 N8 O8 S4 -","4","2","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.0707","0.0429","","","0.0995","0.1087","","","","","","1.035","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554123","12.8953","0.0006","16.0322","0.0007","32.3384","0.0014","90","","90","","90","","6685.6","0.5","120","","120","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3,6-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C41.7 H38.28 Cl0.12 N2 O2 S -","- C41.7 H38.28 Cl0.12 N2 O2 S -","- C333.6 H306.24 Cl0.96 N16 O16 S8 -","8","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.0527","0.0369","","","0.0831","0.0907","","","","","","1.034","","","","has coordinates,has disorder","236597","2020-10-21","18:00:00",""
"1554124","16.8912","0.0006","11.396","0.0004","37.1194","0.0014","90","","90","","90","","7145.2","0.4","100","","100","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, dichloromethane solvate","","- C44 H38 Cl2 N2 O2 S -","- C44 H38 Cl2 N2 O2 S -","- C352 H304 Cl16 N16 O16 S8 -","8","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.6889","synchrotron","","0.1134","0.0846","","","0.2421","0.2726","","","","","","1.041","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554125","16.9973","0.0007","11.406","0.0005","37.216","0.0016","90","","90","","90","","7215.1","0.5","120","","120","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, dichloromethane solvate","","- C44 H38 Cl2 N2 O2 S -","- C44 H38 Cl2 N2 O2 S -","- C352 H304 Cl16 N16 O16 S8 -","8","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","1.54184","CuKα","","0.075","0.0534","","","0.1247","0.1337","","","","","","1.064","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554126","11.721","0.004","11.304","0.004","27.587","0.01","90","","96.745","0.006","90","","3630","2","120","","120","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, acetone solvate","","- C46 H42 N2 O3 S -","- C46 H42 N2 O3 S -","- C184 H168 N8 O12 S4 -","4","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","1.54184","CuKα","","0.2137","0.0809","","","0.1593","0.2109","","","","","","0.976","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554127","10.6131","0.0002","10.6131","0.0002","37.846","0.003","90","","90","","120","","3691.8","0.3","100","2","100","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C23 H21 B2 F8 N5 -","- C23 H21 B2 F8 N5 -","- C138 H126 B12 F48 N30 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0678","0.0669","","","0.1944","0.1951","","","","","","1.117","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554128","10.6229","0.0002","10.6229","0.0002","38.184","0.003","90","","90","","120","","3731.6","0.3","200","2","200","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C23 H21 B2 F8 N5 -","- C23 H21 B2 F8 N5 -","- C138 H126 B12 F48 N30 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.077","0.0763","","","0.2198","0.2205","","","","","","1.087","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554129","10.6135","0.0002","10.6135","0.0002","38.198","0.003","90","","90","","120","","3726.4","0.3","100","2","100","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate)","","- C21 H18 B2 F8 N4 -","- C21 H18 B2 F8 N4 -","- C126 H108 B12 F48 N24 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0628","0.0559","","","0.1101","0.1145","","","","","","1.034","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554130","10.628","0.0002","10.628","0.0002","38.399","0.003","90","","90","","120","","3756.2","0.3","280","2","280","2","","","","","","","","5","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate)","","- C21 H18 B2 F8 N4 -","- C21 H18 B2 F8 N4 -","- C126 H108 B12 F48 N24 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0653","0.055","","","0.1075","0.1132","","","","","","0.974","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554131","18.3447","0.0003","18.3447","0.0003","37.85","0.003","90","","90","","120","","11031.1","0.9","100","2","100","2","","","","","","","","6","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C21 H23 B2 F8 N4 O2.5 -","- C21 H18 B2 F8 N4 O2.5 -","- C378 H324 B36 F144 N72 O45 -","18","1.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0791","0.0771","","","0.2333","0.2354","","","","","","1.067","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554132","10.6249","0.0002","10.6249","0.0002","38.276","0.003","90","","90","","120","","3742","0.3","296","2","296","2","","","","","","","","6","P 61 2 2","P 61 2 (0 0 5)","178","","bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate","","- C21 H23 B2 F8 N4 O2.5 -","- C21 H18 B2 F8 N4 O2.5 -","- C126 H108 B12 F48 N24 O15 -","6","0.5","","Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi","Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane","The Journal of Physical Chemistry C","2019","123","11","6599","","10.1021/acs.jpcc.8b12421","","","1.54187","CuKα","","0.0802","0.0781","","","0.2258","0.2271","","","","","","1.051","","","","has coordinates","236600","2020-10-21","18:00:00",""
"1554133","7.3012","0.0018","8.0874","0.0012","8.7726","0.0017","72.526","0.013","87.384","0.018","89.741","0.016","493.56","0.17","299","","299","","","","","","","","","3","P -1","-P 1","2","","","","- C26 H18 N4 -","- C26 H18 N4 -","- C26 H18 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","0.71069","MoKα","","","0.0555","","","","0.1627","","","","","","1.039","","","","has coordinates","236602","2020-10-21","18:00:00",""
"1554134","7.33915","0.00013","8.13493","0.00015","9.97271","0.00018","67.93","0.0008","77.0956","0.0008","87.4287","0.0009","537.339","0.017","274","","274","","","","","","","","","4","P -1","-P 1","2","","","","- C28 H14 Cl2 N4 -","- C28 H14 Cl2 N4 -","- C28 H14 Cl2 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","1.54187","CuKα","","","0.0381","","","","0.1037","","","","","","1.136","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554135","7.41651","0.00013","8.17089","0.00015","9.87887","0.00018","68.2777","0.0007","78.4778","0.0007","88.3362","0.0007","544.272","0.017","271","","271","","","","","","","","","4","P -1","-P 1","2","","","","- C28 H14 Br2 N4 -","- C28 H14 Br2 N4 -","- C28 H14 Br2 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","1.54187","CuKα","","0.0365","0.0321","","","0.0844","0.1006","","","","","","1.19","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554136","6.896","0.003","9.01","0.03","9.5168","0.0018","105.15","0.07","101.29","0.02","95.7","0.08","552.6","1.9","295","","295","","","","","","","","","3","P -1","-P 1","2","","","","- C30 H18 N4 -","- C30 H18 N4 -","- C30 H18 N4 -","1","0.5","","Sanada, Ryo; Yoo, Dongho; Sato, Ryonosuke; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko","Ambipolar Transistor Properties of Charge-Transfer Complexes Containing Perylene and Dicyanoquinonediimines","The Journal of Physical Chemistry C","2019","123","19","12088","","10.1021/acs.jpcc.9b01453","","","0.71069","MoKα","","","0.0642","","","","0.1974","","","","","","0.979","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554138","8.6999","0.0005","12.2951","0.0006","14.5055","0.0009","90","","90","","90","","1551.6","0.15","223","","223","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","C6H8LiNO6F6S3","","- C6 H8 F6 Li N O6 S3 -","- C6 H8 F6 Li N O6 S3 -","- C24 H32 F24 Li4 N4 O24 S12 -","4","1","","Nakanishi, Azusa; Ueno, Kazuhide; Watanabe, Daiki; Ugata, Yosuke; Matsumae, Yoshiharu; Liu, Jiali; Thomas, Morgan L.; Dokko, Kaoru; Watanabe, Masayoshi","Sulfolane-Based Highly Concentrated Electrolytes of Lithium Bis(trifluoromethanesulfonyl)amide: Ionic Transport, Li-Ion Coordination, and Li‒S Battery Performance","The Journal of Physical Chemistry C","2019","123","23","14229","","10.1021/acs.jpcc.9b02625","","x-ray","0.71073","MoKα","","0.0552","0.0472","","","0.1263","0.1332","","","","","","1.04","","","","has coordinates","236628","2020-10-21","18:00:00",""
"1554139","11.7549","0.0002","8.23736","0.00012","8.16994","0.00015","90","","108.855","0.002","90","","748.64","0.02","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C4 H16 Br4 N2 Pb -","- C4 H16 Br4 N2 Pb -","- C8 H32 Br8 N4 Pb2 -","2","0.5","","Luo, Binbin; Guo, Yan; Li, Xianli; Xiao, Yonghong; Huang, Xiaochun; Zhang, Jin Z.","Efficient Trap-Mediated Mn2+ Dopant Emission in Two Dimensional Single-Layered Perovskite (CH3CH2NH3)2PbBr4","The Journal of Physical Chemistry C","2019","123","23","14239","","10.1021/acs.jpcc.9b02649","","x-ray","1.54184","CuKα","","0.0475","0.046","","","0.1313","0.1333","","","","","","1.055","","","","has coordinates,has disorder","236630","2020-10-21","18:00:00",""
"1554140","47.416","0.005","10.523","0.003","15.989","0.002","90","","90.102","0.005","90","","7978","3","95","2","95","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","Tc-Ad-Tc","","","- C90 H116 Si4 -","- C90 H116 Si4 -","- C360 H464 Si16 -","4","0.5","","Matsui, Yasunori; Kawaoka, Shuhei; Nagashima, Hiroki; Nakagawa, Tatsuo; Okamura, Naoki; Ogaki, Takuya; Ohta, Eisuke; Akimoto, Seiji; Sato-Tomita, Ayana; Yagi, Shigeyuki; Kobori, Yasuhiro; Ikeda, Hiroshi","Exergonic Intramolecular Singlet Fission of an Adamantane-Linked Tetracene Dyad via Twin Quintet Multiexcitons","The Journal of Physical Chemistry C","2019","123","31","18813","","10.1021/acs.jpcc.9b04503","","","0.75","synchrotron","","0.062","0.0561","","","0.1436","0.1493","","","","","","1.137","","","","has coordinates","236632","2020-10-21","18:00:00",""
"1554141","4.6102","0.0006","8.0852","0.0011","12.4977","0.0014","83.809","0.006","82.68","0.006","82.977","0.006","456.56","0.1","150","2","150","2","","","","","","","","4","P -1","-P 1","2","1-deazahypoxanthine","1,4-dihydro-7H-imidazo[4,5-b]pyridin-7-one","","- C8 H9 N3 O3 -","- C8 H9 N3 O3 -","- C16 H18 N6 O6 -","2","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.0495","0.0359","","","0.0951","0.0999","","","","","","1.049","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554142","4.6883","0.0012","21.471","0.006","7.82","0.002","90","","97.356","0.007","90","","780.7","0.4","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-deazahypoxanthine","1,4-dihydro-7H-imidazo[4,5-b]pyridin-7-one","","- C6 H9 N3 O3 -","- C6 H9 N3 O3 -","- C24 H36 N12 O12 -","4","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.0579","0.0426","","","0.0986","0.1029","","","","","","0.973","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554143","4.6463","0.0005","23.585","0.002","10.7437","0.0012","90","","94.214","0.003","90","","1174.1","0.2","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","3-benzyl-7-nitro-3H-imidazo[4,5-b]pyridine 4-oxide","","- C13 H10 N4 O3 -","- C13 H10 N4 O3 -","- C52 H40 N16 O12 -","4","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.1167","0.0496","","","0.1076","0.1504","","","","","","1.071","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554144","8.5059","0.0012","5.7021","0.0008","12.074","0.002","90","","90.569","0.005","90","","585.58","0.15","200","2","200","2","","","","","","","","4","P 1 21 1","P 2yb","4","","3-benzyl-7-nitro-3H-imidazo[4,5-b]pyridine","","- C13 H10 N4 O2 -","- C13 H10 N4 O2 -","- C26 H20 N8 O4 -","2","1","","Hirao, Yasukazu; Seo, Shiori; Kubo, Takashi","Self-Assembly of 1-Deazahypoxanthine: Cooperativity of Hydrogen-Bonding and Stacking Interactions","The Journal of Physical Chemistry C","2019","123","34","20928","","10.1021/acs.jpcc.9b05033","","","0.71075","MoKα","","0.118","0.1131","","","0.3503","0.3531","","","","","","1.126","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554145","28.9409","0.0008","9.0789","0.0002","21.712","0.0005","90","","90","","90","","5704.9","0.2","100","","100","","","","","","","","","4","P c c a","-P 2a 2ac","54","","","","- C28 H24 O8 S4 -","- C28 H24 O8 S4 -","- C224 H192 O64 S32 -","8","1","","Takeda, Takashi; Ozawa, Masataka; Akutagawa, Tomoyuki","Dynamic Motion of Twisted π System-Induced Temperature-Dependent Dielectric Response in the Neat Liquid State","The Journal of Physical Chemistry C","2019","123","33","20152","","10.1021/acs.jpcc.9b06071","","","1.54187","CuKα","","0.2131","0.1433","","","0.2929","0.341","","","","","","1.286","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554146","14.715","0.007","13.139","0.006","17.882","0.012","90","","104.31","0.013","90","","3350","3","100","2","100","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","L-Strap","","","- C22 H23 N O2 -","- C22 H23 N O2 -","- C176 H184 N8 O16 -","8","1","","Wang, Fang; DeRosa, Christopher A.; Song, Daniel; Dickie, Diane A.; Fraser, Cassandra L.","Environment-Sensitive Azepane-Substituted β-Diketones and Difluoroboron Complexes with Restricted C–C Bond Rotation","The Journal of Physical Chemistry C","2019","123","37","23124","","10.1021/acs.jpcc.9b06304","","","0.71073","MoKα","","0.1565","0.0695","","","0.1673","0.2163","","","","","","1.032","","","","has coordinates","301780","2025-08-18","21:43:31",""
"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",""
"1556640","8.3765","0.0004","9.2524","0.0004","21.5856","0.0008","92.541","0.003","91.378","0.004","109.089","0.004","1578.08","0.12","298","0.2","298","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C35 H36 Cl N3 O4 -","- C35 H36 Cl N3 O4 -","- C70 H72 Cl2 N6 O8 -","2","1","","Begum, Nazma; Kaur, Supreet; Xiang, Ying; Yin, Heng; Mohiuddin, Golam; Rao, Nandiraju V. S.; Pal, Santanu Kumar","Photoswitchable Bent-Core Nematic Liquid Crystals with Methylated Azobenzene Wing Exhibiting Optic-Field-Enhanced Fréedericksz Transition Effect","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b09326","","x-ray","0.71073","MoKα","","0.1462","0.07","","","0.1827","0.2598","","","","","","0.984","","","","has coordinates,has disorder","301780","2025-08-18","21:43:35",""
"1556641","8.276","0.0007","9.9957","0.0006","17.6584","0.0019","90.12","0.007","99.083","0.008","95.775","0.006","1434.9","0.2","100","0.2","100","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C33 H32 Cl N3 O4 -","- C33 H32 Cl N3 O4 -","- C66 H64 Cl2 N6 O8 -","2","1","","Begum, Nazma; Kaur, Supreet; Xiang, Ying; Yin, Heng; Mohiuddin, Golam; Rao, Nandiraju V. S.; Pal, Santanu Kumar","Photoswitchable Bent-Core Nematic Liquid Crystals with Methylated Azobenzene Wing Exhibiting Optic-Field-Enhanced Fréedericksz Transition Effect","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b09326","","x-ray","0.71073","MoKα","","0.0948","0.0623","","","0.1493","0.185","","","","","","1.059","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556715","3.7545","0.0004","10.0984","0.0011","11.3136","0.0012","101.531","0.002","93.707","0.002","98.905","0.002","413.2","0.08","187","2","187","2","","","","","","","","4","P -1","-P 1","2","","2'-chloro-2,5'-bipyrimidine","","- C8 H5 Cl N4 -","- C8 H5 Cl N4 -","- C16 H10 Cl2 N8 -","2","1","","Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael","Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b08835","","","0.71073","MoKα","","0.0547","0.0481","","","0.1449","0.1488","","","","","","1.164","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556716","31.892","0.005","5.1921","0.0007","14.655","0.002","90","","101.697","0.003","90","","2376.3","0.6","186","2","186","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H22 N8 O2 S4 -","- C20 H22 N8 O2 S4 -","- C80 H88 N32 O8 S16 -","4","0.5","","Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael","Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b08835","","","0.71073","MoKα","","0.2669","0.1608","","","0.2896","0.3284","","","","","","1.223","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556717","5.4612","0.0004","21.4321","0.0014","7.3001","0.0005","90","","103.663","0.001","90","","830.26","0.1","186","2","186","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","5-Bromo-2,5'-bipyrimidine","","- C8 H5 Br N4 -","- C8 H5 Br N4 -","- C32 H20 Br4 N16 -","4","1","","Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael","Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b08835","","","0.71073","MoKα","","0.0461","0.0373","","","0.0796","0.0831","","","","","","1.14","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556718","3.8332","0.0004","10.1817","0.0011","10.393","0.0013","91.928","0.01","92.817","0.01","90.42","0.009","404.89","0.08","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C8 H6 N4 S -","- C8 H6 N4 S -","- C16 H12 N8 S2 -","2","1","","Gärtner, Michael; Sauter, Eric; Nascimbeni, Giulia; Wiesner, Adrian; Kind, Martin; Werner, Philipp; Schuch, Christian; Abu-Husein, Tarek; Asyuda, Andika; Bats, Jan W.; Bolte, Michael; Zojer, Egbert; Terfort, Andreas; Zharnikov, Michael","Self-Assembled Monolayers with Distributed Dipole Moments Originating from Bipyrimidine Units","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b08835","","","0.71073","MoKα","","0.0423","0.0375","","","0.0997","0.1022","","","","","","1.093","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1556859","11.4176","0.001","13.5604","0.0012","16.3722","0.0015","90","","90","","90","","2534.9","0.4","100","2","100.15","","","","","","","","","4","A e a 2","A 2 -2ab","41","","","","- C15 H16 N2 O2 -","- C15 H16 N2 O2 -","- C120 H128 N16 O16 -","8","1","","Wen, Jin; Turowski, Michał; Dron, Paul I.; Chalupský, Jakub; Grotjahn, Robin; Maier, Toni M.; Fatur, Steven M.; Havlas, Zdeněk; Johnson, Justin C.; Kaupp, Martin; Michl, Josef","Electronic States of 2,3-Diamino-1,4-naphthoquinone and Its N-Alkylated Derivatives","The Journal of Physical Chemistry C","2019","","","","","10.1021/acs.jpcc.9b08955","","","0.71073","MoKα","","0.0286","0.0282","","","0.0756","0.0761","","","","","","1.059","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556985","4.6777","","8.716","","17.1651","","90","","91.394","","90","","699.628","","150","","150","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H12 N4 O8 P2 S2 -","- C6 H12 N4 O8 P2 S2 -","- C12 H24 N8 O16 P4 S4 -","2","0.5","","Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki","Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4–)(H3PO4)]∞ Networks Supported by 2,2′-Diaminobithiazolium in Crystals","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b10130","","","1.54187","CuKα","","0.0418","0.0402","","","0.1074","0.1097","","","","","","1.073","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556986","11.0254","","7.0847","","13.0691","","90","","96.516","","90","","1014.26","","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C6 H20 N4 O16 P4 S2 -","- C6 H20 N4 O16 P4 S2 -","- C12 H40 N8 O32 P8 S4 -","2","0.5","","Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki","Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4‒)(H3PO4)]∞Networks Supported by 2,2′-Diaminobithiazolium in Crystals","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b10130","","","1.54187","CuKα","","0.0776","0.0519","","","0.123","0.1458","","","","","","1.139","","","","has coordinates","246713","2020-10-21","18:00:00",""
"1556987","5.40917","0.00018","7.805","0.0003","8.856","0.0004","63.995","0.003","84.123","0.003","83.101","0.003","333.08","0.02","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C3 H6 N2 O4 P S -","- C3 H6 N2 O4 P S -","- C6 H12 N4 O8 P2 S2 -","2","1","","Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki","Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4–)(H3PO4)]∞ Networks Supported by 2,2′-Diaminobithiazolium in Crystals","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b10130","","","1.54187","CuKα","","0.0602","0.0536","","","0.1478","0.1514","","","","","","1.086","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556988","5.26221","0.00011","8.96277","0.00016","10.8217","0.0002","97.609","0.0013","95.9417","0.0015","98.5964","0.0012","496.242","0.017","150","","150","","","","","","","","","6","P -1","-P 1","2","","","","- C3 H9 N2 O8 P2 S -","- C3 H9 N2 O8 P2 S -","- C6 H18 N4 O16 P4 S2 -","2","1","","Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki","Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4–)(H3PO4)]∞ Networks Supported by 2,2′-Diaminobithiazolium in Crystals","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b10130","","","1.54187","CuKα","","0.0511","0.0486","","","0.1365","0.1384","","","","","","1.083","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1556989","13.8433","0.0004","10.0451","0.0002","8.1208","0.0003","90","","95.19","0.002","90","","1124.63","0.06","150","","150","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C6 H9 N4 O4 P S2 -","- C6 H9 N4 O4 P S2 -","- C24 H36 N16 O16 P4 S8 -","4","1","","Yuan, Guohao; Takeda, Takashi; Hoshino, Norihisa; Akutagawa, Tomoyuki","Highly Proton-Conducting Mixed Proton-Transferred [(H2PO4–)(H3PO4)]∞ Networks Supported by 2,2′-Diaminobithiazolium in Crystals","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b10130","","","1.54187","CuKα","","0.0444","0.0397","","","0.1058","0.113","","","","","","1.09","","","","has coordinates","301780","2025-08-18","21:43:36",""
"1557022","10.066","0.0013","8.4068","0.0011","10.9787","0.0014","90","","104.155","0.004","90","","900.8","0.2","100","2","100","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C4 H18 Br5 N3 Pb S2 -","- C4 H14 Br5 N3 Pb S2 -","- C8 H28 Br10 N6 Pb2 S4 -","2","1","","Bakthavatsalam, Rangarajan; Haris, Muhammed P. U.; Shaikh, Samir R.; Lohar, Amruta; Mohanty, Ashutosh; Moghe, Dhanashree; Sharma, Shivani; Biswas, Chinmoy; Raavi, Sai Santhosh Kumar; Gonnade, Rajesh G.; Kundu, Janardan","Ligand Structure Directed Dimensionality Reduction (2D →1D) in Lead Bromide Perovskite","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11033","","","0.71073","MoKα","","0.0717","0.0696","","","0.2101","0.2163","","","","","","1.098","","","","has coordinates","246789","2020-10-21","18:00:00",""
"1557023","13.3113","0.0005","8.5838","0.0004","12.0368","0.0005","90","","90.406","0.002","90","","1375.31","0.1","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C3 H11 Br4 N3 Pb S -","- C3 H11 Br4 N3 Pb S -","- C12 H44 Br16 N12 Pb4 S4 -","4","1","","Bakthavatsalam, Rangarajan; Haris, Muhammed P. U.; Shaikh, Samir R.; Lohar, Amruta; Mohanty, Ashutosh; Moghe, Dhanashree; Sharma, Shivani; Biswas, Chinmoy; Raavi, Sai Santhosh Kumar; Gonnade, Rajesh G.; Kundu, Janardan","Ligand Structure Directed Dimensionality Reduction (2D →1D) in Lead Bromide Perovskite","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11033","","","0.71073","MoKα","","0.0435","0.0331","","","0.0848","0.0887","","","","","","1.014","","","","has coordinates","246790","2020-10-21","18:00:00",""
"1557141","13.949","0.003","15.719","0.003","15.272","0.003","90","","107.438","0.013","90","","3194.7","1.1","100","","99.99","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C68 H50 N2 O4 -","- C68 H50 N2 O4 -","- C136 H100 N4 O8 -","2","1","","Chen, Michelle; Powers-Riggs, Natalia E.; Coleman, Adam F.; Young, Ryan M.; Wasielewski, Michael R.","Singlet Fission in Quaterrylenediimide Thin Films","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b10397","","","1.54178","CuKα","","0.1661","0.1205","","","0.3002","0.3549","","","","","","1.052","","","","has coordinates","247170","2020-10-21","18:00:00",""
"1557193","14.0565","0.0007","5.9201","0.0003","7.8474","0.0004","90","","92.837","0.003","90","","652.23","0.06","296","","296","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 -","- C20 H14 -","- C40 H28 -","2","0.5","","Shibuya, Yusuke; Aonuma, Kazuhiro; Kimura, Tomohiro; Kaneko, Takuro; Fujiwara, Wataru; Yamaguchi, Yuji; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi","Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11214","","","1.54187","CuKα","","0.1901","0.0958","","","0.2527","0.3442","","","","","","0.905","","","","has coordinates,has disorder","247393","2020-10-21","18:00:00",""
"1557194","13.5349","0.0007","6.0042","0.0003","8.1543","0.0004","90","","94.232","0.004","90","","660.86","0.06","293","","293","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C20 H14 -","- C20 H14 -","- C40 H28 -","2","0.5","","Shibuya, Yusuke; Aonuma, Kazuhiro; Kimura, Tomohiro; Kaneko, Takuro; Fujiwara, Wataru; Yamaguchi, Yuji; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi","Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11214","","","0.71073","MoKα","","0.0712","0.0527","","","0.1404","0.155","","","","","","1.08","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557195","5.9457","0.0003","7.8815","0.0005","14.0822","0.0008","86.684","0.005","87.09","0.005","88.848","0.005","657.85","0.07","296","","296","","","","","","","","","2","P -1","-P 1","2","","","","- C20 H14 -","- C20 H14 -","- C40 H28 -","2","1","","Shibuya, Yusuke; Aonuma, Kazuhiro; Kimura, Tomohiro; Kaneko, Takuro; Fujiwara, Wataru; Yamaguchi, Yuji; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi","Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11214","","","0.71073","MoKα","","0.1123","0.0583","","","0.1269","0.1522","","","","","","1.054","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557196","6.087","0.0002","7.5639","0.0003","14.4293","0.0005","97.942","0.002","95.597","0.002","90.921","0.003","654.54","0.04","296","","296","","","","","","","","","2","P -1","-P 1","2","","","","- C20 H14 -","- C20 H14 -","- C40 H28 -","2","1","","Shibuya, Yusuke; Aonuma, Kazuhiro; Kimura, Tomohiro; Kaneko, Takuro; Fujiwara, Wataru; Yamaguchi, Yuji; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi","Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11214","","","1.54187","CuKα","","0.0602","0.0492","","","0.1129","0.1286","","","","","","1.157","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557213","16.841","0.002","5.9463","0.0012","21.001","0.004","90","","96.31","0.013","90","","2090.3","0.6","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C29 H21 N -","- C29 H21 N -","- C116 H84 N4 -","4","1","","Li, Ye-Xin; Chen, You-Gui; Yu, Zhen-Feng; Yang, Xiao-Feng; Nie, Yong; Cui, Yu; Sun, Guo-Xin","Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11180","","","1.54184","CuKα","","0.1752","0.0856","","","0.207","0.2621","","","","","","1.11","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557214","27.4933","0.0011","27.4933","0.0011","5.8624","0.0002","90","","90","","90","","4431.3","0.3","193","2","193","2","","","","","","","","3","P 4/n :2","-P 4a","85","","","","- C29 H21 N -","- C29 H21 N -","- C232 H168 N8 -","8","1","","Li, Ye-Xin; Chen, You-Gui; Yu, Zhen-Feng; Yang, Xiao-Feng; Nie, Yong; Cui, Yu; Sun, Guo-Xin","Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11180","","","1.34139","GaKα","","0.0676","0.0515","","","0.1395","0.1539","","","","","","1.026","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557215","5.5332","0.001","11.857","0.002","31.179","0.006","90","","90.172","0.003","90","","2045.6","0.6","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C29 H21 N -","- C29 H21 N -","- C116 H84 N4 -","4","1","","Li, Ye-Xin; Chen, You-Gui; Yu, Zhen-Feng; Yang, Xiao-Feng; Nie, Yong; Cui, Yu; Sun, Guo-Xin","Polymorph-Dependent Multicolor-Switchable Mechanofluorochromism of 1-(9-Anthryl)vinyl-3-(3-pyridyl)vinylbenzene: Molecular Conformation versus Intermolecular Interaction","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11180","","","0.71073","MoKα","","0.0824","0.05","","","0.1423","0.1664","","","","","","1.025","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557315","11.9451","0.0005","11.9286","0.0004","16.2807","0.0007","90","","101.179","0.004","90","","2275.79","0.16","223","2","223","2","","","","","","","","7","I 1 2/a 1","-I 2ya","15","","","","- C6 H12 F N0.5 Na0.5 O5 S2.5 -","- C6 H12 F N0.5 Na0.5 O5 S2.5 -","- C48 H96 F8 N4 Na4 O40 S20 -","8","1","","Okamoto, Yukihiro; Tsuzuki, Seiji; Tatara, Ryoichi; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","High Transference Number of Na Ion in Liquid-State Sulfolane Solvates of Sodium Bis(fluorosulfonyl)amide","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11458","","","0.71073","MoKα","","0.0427","0.0392","","","0.1097","0.1128","","","","","","1.084","","","","has coordinates","248142","2020-10-21","18:00:00",""
"1557424","10.4391","0.001","11.8365","0.0008","10.5951","0.001","90","","116.601","0.012","90","","1170.6","0.2","158","2","158","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C19 H33 Cl F N O10 -","- C19 H33 Cl F N O10 -","- C38 H66 Cl2 F2 N2 O20 -","2","1","","Jiang, Fan; Wang, Chang-Feng; Wu, Ya-Xing; Li, Hui-Hui; Shi, Chao; Ye, Heng-Yun; Zhang, Yi","Nonlinear Optical and Photoluminescence Bistable Responses Accompanied by Tunable Dielectric Behaviors in Crown Inclusions","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01122","","","0.71073","MoKα","","0.0736","0.0681","","","0.206","0.2098","","","","","","1.081","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557425","11.2828","0.0008","17.8489","0.0014","12.4059","0.0011","90","","90","","90","","2498.4","0.3","293","2","293","2","","","","","","","","5","C m c 21","C 2c -2","36","","","","- C19 H33 Cl2 N O11 -","- C19 H33 Cl2 N O11 -","- C76 H132 Cl8 N4 O44 -","4","0.5","","Jiang, Fan; Wang, Chang-Feng; Wu, Ya-Xing; Li, Hui-Hui; Shi, Chao; Ye, Heng-Yun; Zhang, Yi","Nonlinear Optical and Photoluminescence Bistable Responses Accompanied by Tunable Dielectric Behaviors in Crown Inclusions","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01122","","","0.71073","MoKα","","0.1327","0.1052","","","0.2823","0.3139","","","","","","1.064","","","","has coordinates","248620","2020-10-21","18:00:00",""
"1557426","11.1097","0.0013","18.09","0.002","12.2804","0.0017","90","","90","","90","","2468","0.5","293","2","293","2","","","","","","","","6","C m c 21","C 2c -2","36","","","","- C19 H33 Cl F N O11 -","- C19 H33 Cl F N O11 -","- C76 H132 Cl4 F4 N4 O44 -","4","0.5","","Jiang, Fan; Wang, Chang-Feng; Wu, Ya-Xing; Li, Hui-Hui; Shi, Chao; Ye, Heng-Yun; Zhang, Yi","Nonlinear Optical and Photoluminescence Bistable Responses Accompanied by Tunable Dielectric Behaviors in Crown Inclusions","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01122","","","0.71073","MoKα","","0.2032","0.1126","","","0.2849","0.3462","","","","","","1.041","","","","has coordinates","248621","2020-10-21","18:00:00",""
"1557427","17.5144","0.0004","22.5809","0.0005","11.9905","0.0003","90","","90","","90","","4742.13","0.19","128","2","128","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C19 H33 Cl2 N O10 -","- C19 H33 Cl2 N O10 -","- C152 H264 Cl16 N8 O80 -","8","2","","Jiang, Fan; Wang, Chang-Feng; Wu, Ya-Xing; Li, Hui-Hui; Shi, Chao; Ye, Heng-Yun; Zhang, Yi","Nonlinear Optical and Photoluminescence Bistable Responses Accompanied by Tunable Dielectric Behaviors in Crown Inclusions","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01122","","","0.71073","MoKα","","0.1468","0.1454","","","0.2981","0.2988","","","","","","1.089","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557490","8.0498","0.0006","9.9049","0.0008","12.4534","0.0006","90","","90.098","0.006","90","","992.94","0.12","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.0976","0.063","","","0.1644","0.2113","","","","","","1.108","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557491","7.99891","0.00019","9.797","0.0003","12.3355","0.0002","90","","90.182","0.002","90","","966.67","0.04","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.0769","0.0533","","","0.1451","0.1813","","","","","","1.101","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557492","7.99","0.0005","9.7226","0.0006","12.2765","0.0005","90","","90.24","0.005","90","","953.67","0.09","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.0897","0.0609","","","0.1701","0.2129","","","","","","1.128","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557493","8.3247","0.0017","8.8916","0.0015","12.3381","0.0014","90","","87.379","0.011","90","","912.3","0.3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.1217","0.0675","","","0.1717","0.2293","","","","","","0.981","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557494","8.3142","0.001","8.7604","0.0008","12.3106","0.0008","90","","87.386","0.007","90","","895.72","0.15","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.1156","0.068","","","0.1775","0.2304","","","","","","1.072","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557495","8.3001","0.0007","8.6881","0.0007","12.2807","0.0008","90","","87.539","0.006","90","","884.77","0.12","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.136","0.075","","","0.1955","0.2548","","","","","","1.136","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557496","8.2715","0.0015","8.5665","0.0013","12.2416","0.0015","90","","87.76","0.013","90","","866.8","0.2","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.1794","0.1273","","","0.3347","0.3849","","","","","","1.799","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557497","8.2602","0.0003","8.4583","0.0004","12.225","0.004","90","","87.413","0.011","90","","853.3","0.3","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.1067","0.0738","","","0.1969","0.2448","","","","","","1.315","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557498","8.2348","0.0007","8.2099","0.0009","12.359","0.008","90","","94.507","0.017","90","","833","0.6","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.1457","0.1047","","","0.2983","0.3379","","","","","","1.883","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557499","8.2036","0.001","8.1487","0.0012","12.344","0.012","90","","94.74","0.03","90","","822.4","0.8","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.1393","0.1099","","","0.2931","0.3263","","","","","","1.937","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557500","8.141","0.0017","8.0477","0.0015","12.355","0.015","90","","94.93","0.04","90","","806.5","1","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H22 Cr K N2 O12 -","- C10 H22 Cr K N2 O12 -","- C20 H44 Cr2 K2 N4 O24 -","2","0.5","","Ptak, Maciej; Svane, Katrine L.; Collings, Ines E.; Paraguassu, Waldeci","Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00372","","","0.41115","synchrotron","","0.1713","0.1207","","","0.3023","0.3404","","","","","","1.894","","","","has coordinates","249096","2020-10-21","18:00:00",""
"1557567","12.309","0.004","12.652","0.004","12.944","0.005","106.387","0.006","109.432","0.006","104.59","0.006","1685.3","1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C45 H34 B F2 N3 -","- C45 H34 B F2 N3 -","- C90 H68 B2 F4 N6 -","2","1","","Mahmood, Zafar; Taddei, Maria; Rehmat, Noreen; Bussotti, Laura; Doria, Sandra; Guan, Qinglin; Ji, Shaomin; Zhao, Jianzhang; Di Donato, Mariangela; Huo, Yanping; Xing, Yong Heng","Color-Tunable Delayed Fluorescence and Efficient Spin–Orbit Charge Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy Triads Employing the Sequential Electron Transfer Approach","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11687","","","0.71073","MoKα","","0.1307","0.0737","","","0.2111","0.2341","","","","","","1.027","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557568","14.2619","0.0008","14.8156","0.0008","18.7795","0.001","84.988","0.001","86.27","0.001","80.923","0.001","3898.1","0.4","200","2","200","2","","","","","","","","7","P -1","-P 1","2","","","","- C46 H37 B Cl2 F2 N3 O0.5 -","- C46 H37 B Cl2 F2 N3 O0.5 -","- C184 H148 B4 Cl8 F8 N12 O2 -","4","2","","Mahmood, Zafar; Taddei, Maria; Rehmat, Noreen; Bussotti, Laura; Doria, Sandra; Guan, Qinglin; Ji, Shaomin; Zhao, Jianzhang; Di Donato, Mariangela; Huo, Yanping; Xing, Yong Heng","Color-Tunable Delayed Fluorescence and Efficient Spin–Orbit Charge Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy Triads Employing the Sequential Electron Transfer Approach","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11687","","","0.71073","MoKα","","0.1995","0.1185","","","0.3481","0.3961","","","","","","1.289","","","","has coordinates","274567","2022-04-19","14:22:37",""
"1557569","14.7132","0.0019","20.895","0.003","7.2659","0.0009","90","","97.143","0.002","90","","2216.4","0.5","296","2","296","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C27 H23 B F2 N2 -","- C27 H23 B F2 N2 -","- C108 H92 B4 F8 N8 -","4","0.5","","Mahmood, Zafar; Taddei, Maria; Rehmat, Noreen; Bussotti, Laura; Doria, Sandra; Guan, Qinglin; Ji, Shaomin; Zhao, Jianzhang; Di Donato, Mariangela; Huo, Yanping; Xing, Yong Heng","Color-Tunable Delayed Fluorescence and Efficient Spin–Orbit Charge Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy Triads Employing the Sequential Electron Transfer Approach","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11687","","","0.71073","MoKα","","0.0946","0.0523","","","0.1415","0.1704","","","","","","1.028","","","","has coordinates","301780","2025-08-18","21:43:37",""
"1557657","24.3967","0.0005","24.77","0.0005","18.4252","0.0003","90","","108.384","0.001","90","","10566.2","0.4","170","2","170","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C110 H130 Au4 B Cu5 P4 S6 -","- C110 H130 Au4 B Cu5 P4 S6 -","- C440 H520 Au16 B4 Cu20 P16 S24 -","4","0.5","","Zhou, Manman; Jin, Shan; Wei, Xiao; Yuan, Qianqin; Wang, Shuxin; Du, Yuanxin; Zhu, Manzhou","Reversible Cu–S Motif Transformation and Au4 Distortion via Thiol Ligand Exchange Engineering","The Journal of Physical Chemistry C","2020","124","13","7531","7538","10.1021/acs.jpcc.0c00204","","","1.54186","CuKα","","0.0486","0.0388","","","0.0964","0.1017","","","","","","1.011","","","","has coordinates,has disorder","301780","2025-08-18","21:43:38",""
"1557665","9.859","0.003","11.493","0.003","15.268","0.005","100.424","0.003","106.364","0.003","93.104","0.004","1622.4","0.8","153","2","153","2","","","","","","","","5","P -1","-P 1","2","","","","- C31 H38 N4 O7 Zn -","- C31 H38 N4 O7 Zn -","- C62 H76 N8 O14 Zn2 -","2","1","","Konieczny, Piotr; Pel̷ka, Robert; Masuda, Yuka; Sakata, Shiomi; Kayahara, Saori; Irie, Natsumi; Kajiwara, Takashi; Baran, Stanisl̷aw","Anisotropy of Spin‒Lattice Relaxations in Mononuclear Tb3+ Single-Molecule Magnets","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11057","","","0.71075","MoKα","","0.0753","0.0567","","","0.1559","0.1709","","","","","","1.065","","","","has coordinates","249764","2020-10-21","18:00:00",""
"1557666","11.8682","0.0004","11.8682","0.0004","38.4392","0.0016","90","","90","","120","","4688.9","0.3","153","2","153","2","","","","","","","","8","R 3 2 :H","R 3 2""","155","","","","- C61 H66 F3 N8 O15 S Tb Zn2 -","- C61 H66 F3 N8 O15 S Tb Zn2 -","- C183 H198 F9 N24 O45 S3 Tb3 Zn6 -","3","0.166667","","Konieczny, Piotr; Pel̷ka, Robert; Masuda, Yuka; Sakata, Shiomi; Kayahara, Saori; Irie, Natsumi; Kajiwara, Takashi; Baran, Stanisl̷aw","Anisotropy of Spin‒Lattice Relaxations in Mononuclear Tb3+ Single-Molecule Magnets","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.9b11057","","","0.71075","MoKα","","0.0258","0.0255","","","0.0645","0.0648","","","","","","1.066","","","","has coordinates","249765","2020-10-21","18:00:00",""
"1557755","38.495","0.002","7.8252","0.0005","36.789","0.002","90","","115.523","0.004","90","","10000.5","1","100","","100","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C136 H116 N6 Zn -","- C136 H116 N6 Zn -","- C544 H464 N24 Zn4 -","4","0.5","","Wang, Chunlai; Zhao, Muyuan; Rheingold, Arnold L.; Sauvé, Geneviève","Structure–Property Study of Homoleptic Zinc(II) Complexes of Di(arylethynyl) Azadipyrromethene as Nonfullerene Acceptors for Organic Photovoltaics: Effect of the Aryl Group","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00401","","x-ray","1.54178","CuKα","","0.1293","0.0905","","","0.2029","0.2257","","","","","","1.074","","","","has coordinates,has disorder","301780","2025-08-18","21:43:38",""
"1557756","19.5977","0.0003","18.3817","0.0003","34.4782","0.0005","90","","92.16","0.001","90","","12411.6","0.3","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C152 H124 N6 Zn -","- C152 H124 N6 Zn -","- C608 H496 N24 Zn4 -","4","1","","Wang, Chunlai; Zhao, Muyuan; Rheingold, Arnold L.; Sauvé, Geneviève","Structure–Property Study of Homoleptic Zinc(II) Complexes of Di(arylethynyl) Azadipyrromethene as Nonfullerene Acceptors for Organic Photovoltaics: Effect of the Aryl Group","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c00401","","","1.54178","CuKα","","0.07","0.0479","","","0.1227","0.1348","","","","","","1.037","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1557759","10.4967","0.0013","35.322","0.006","10.5918","0.0014","90","","107.076","0.005","90","","3753.9","0.9","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C45 H34 B2 F4 N4 O2 -","- C45 H34 B2 F4 N4 O2 -","- C180 H136 B8 F16 N16 O8 -","4","1","","Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Pandey, Daya Shankar","Controlling Photophysical Properties of Systems Containing Multiple BODIPY Units Linked by Methylene Bridge","The Journal of Physical Chemistry C","2020","124","16","9056","9067","10.1021/acs.jpcc.0c00690","","","0.71073","MoKα","","0.094","0.0652","","","0.1703","0.1878","","","","","","1.037","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1557858","3.8397","0.0008","7.7446","0.0015","13.585","0.003","90","","93.79","0.03","90","","403.09","0.15","173","2","173","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C9 H3 N3 -","- C9 H3 N3 -","- C18 H6 N6 -","2","1","","Yuan, Jie; Wang, Yongrong; Li, Ling; Wang, Shuang; Tang, Xingxing; Wang, Honglei; Li, Mingguang; Zheng, Chao; Chen, Runfeng","Activating Intersystem Crossing and Aggregation Coupling by CN-Substitution for Efficient Organic Ultralong Room Temperature Phosphorescence","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01762","","","0.71073","MoKα","","0.0547","0.0332","","","0.0697","0.0794","","","","","","1.086","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1557859","3.909","0.004","11.97","0.013","14.614","0.014","89.88","0.04","85.59","0.03","89.86","0.03","681.8","1.2","297","2","297.2","","","","","","","","","3","P -1","-P 1","2","","","","- C8 H4 N2 -","- C8 H4 N2 -","- C32 H16 N8 -","4","2","","Yuan, Jie; Wang, Yongrong; Li, Ling; Wang, Shuang; Tang, Xingxing; Wang, Honglei; Li, Mingguang; Zheng, Chao; Chen, Runfeng","Activating Intersystem Crossing and Aggregation Coupling by CN-Substitution for Efficient Organic Ultralong Room Temperature Phosphorescence","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01762","","x-ray","0.71073","MoKα","","0.1167","0.0568","","","0.1177","0.1433","","","","","","1.028","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1557860","3.781","0.003","6.45","0.005","7.27","0.005","114.297","0.013","92.785","0.015","97.812","0.016","159","0.2","100","2","100.01","","","","","","","","","3","P -1","-P 1","2","","","","- C8 H4 N2 -","- C8 H4 N2 -","- C8 H4 N2 -","1","0.5","","Yuan, Jie; Wang, Yongrong; Li, Ling; Wang, Shuang; Tang, Xingxing; Wang, Honglei; Li, Mingguang; Zheng, Chao; Chen, Runfeng","Activating Intersystem Crossing and Aggregation Coupling by CN-Substitution for Efficient Organic Ultralong Room Temperature Phosphorescence","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01762","","x-ray","0.71073","MoKα","","0.055","0.0503","","","0.1362","0.1415","","","","","","1.077","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1557861","14.125","0.014","3.844","0.004","14.305","0.015","90","","119.046","0.017","90","","679","1.2","101","2","100.99","","","","","","","","","3","P 1 n 1","P -2yac","7","","","","- C8 H4 N2 -","- C8 H4 N2 -","- C32 H16 N8 -","4","2","","Yuan, Jie; Wang, Yongrong; Li, Ling; Wang, Shuang; Tang, Xingxing; Wang, Honglei; Li, Mingguang; Zheng, Chao; Chen, Runfeng","Activating Intersystem Crossing and Aggregation Coupling by CN-Substitution for Efficient Organic Ultralong Room Temperature Phosphorescence","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c01762","","x-ray","0.71073","MoKα","","0.1345","0.11","","","0.3139","0.3359","","","","","","1.152","","","","has coordinates","251056","2020-10-21","18:00:00",""
"1557917","14.6569","0.0014","15.3071","0.0012","24.9808","0.0012","89.021","0.005","79.724","0.007","74.797","0.008","5319.1","0.7","250.01","0.1","250.01","0.1","","","","","","","","4","P -1","-P 1","2","","TDIC15","","- C207.72 H199.72 N8 O16 -","- C207.766 H199.812 N8 O16 -","- C207.766 H199.812 N8 O16 -","1","0.5","","Bae, Youn Jue; Zhao, Xingang; Kryzaniak, Matthew D.; Nagashima, Hiroki; Strzalka, Joseph; Zhang, Qingteng; Wasielewski, Michael R.","Spin Dynamics of Quintet and Triplet States Resulting from Singlet Fission in Oriented Terrylenediimide and Quaterrylenediimide Films","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c03189","","x-ray","1.54178","CuKα","","0.2732","0.2192","","","0.5346","0.5682","","","","","","1.942","","","","has coordinates","251184","2020-10-21","18:00:00",""
"1558491","16.0816","0.0008","18.5757","0.001","5.1129","0.0003","90","","90","","90","","1527.36","0.14","295","2","295","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C19 H14 N4 -","- C19 H14 N4 -","- C76 H56 N16 -","4","1","","Szukalski, Adam; Haupa, Karolina A.; Janczak, Jan; Przybył, Bartosz; Sznitko, Lech; Myśliwiec, Jarosław","Lasing Properties Activation by Constitutional Isomerism of an Electron-Accepting Group","The Journal of Physical Chemistry C","2020","124","25","13845","13857","10.1021/acs.jpcc.0c01054","","","0.71073","MoKα","","0.0724","0.0343","","","0.0498","0.0542","","","","","","1","","","","has coordinates","301780","2025-08-18","21:43:39",""
"1558492","27.9461","0.0011","8.4289","0.0003","13.7881","0.0006","90","","105.092","0.004","90","","3135.8","0.2","295","2","295","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C19 H14 N4 -","- C19 H14 N4 -","- C152 H112 N32 -","8","1","","Szukalski, Adam; Haupa, Karolina A.; Janczak, Jan; Przybył, Bartosz; Sznitko, Lech; Myśliwiec, Jarosław","Lasing Properties Activation by Constitutional Isomerism of an Electron-Accepting Group","The Journal of Physical Chemistry C","2020","124","25","13845","13857","10.1021/acs.jpcc.0c01054","","","0.71073","MoKα","","0.0862","0.0373","","","0.0806","0.0877","","","","","","1.001","","","","has coordinates","301780","2025-08-18","21:43:39",""
"1558582","14.345","0.002","8.3232","0.0013","8.8793","0.0014","90","","120.694","0.002","90","","911.6","0.2","","","","","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C5 H11 Mn N O6 -","- C5 H11 Mn N O6 -","- C20 H44 Mn4 N4 O24 -","4","1","","Liu, Chao; Zhai, Kun; Yu, Zhipeng; Nie, Anmin; Liu, Zhongyuan; Sun, Young","Hydrogen Bond Tuning of Magnetoelectric Coupling in Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c03916","","","","","","0.048","","","","","","","","","","","","","","","has coordinates","254254","2020-10-21","18:00:00",""
"1558583","8.3371","0.0008","8.3371","0.0008","22.909","0.005","90","","90","","120","","1379","0.4","","","","","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- C5 H11 Mn N O6 -","- C5 H3 Mn N0.99 O6 -","- C30 H18 Mn6 N5.94 O36 -","6","0.166667","","Liu, Chao; Zhai, Kun; Yu, Zhipeng; Nie, Anmin; Liu, Zhongyuan; Sun, Young","Hydrogen Bond Tuning of Magnetoelectric Coupling in Metal‒Organic Frameworks","The Journal of Physical Chemistry C","2020","","","","","10.1021/acs.jpcc.0c03916","","","","","","0.035","","","","","","","","","","","","","","","has coordinates","254254","2020-10-21","18:00:00",""
"1558744","9.4551","0.0013","12.9619","0.0018","13.7159","0.0019","90","","106.971","0.008","90","","1607.8","0.4","173","","173","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C18 H18 N2 O2 S -","- C18 H18 N2 O2 S -","- C72 H72 N8 O8 S4 -","4","1","","Swedin, Rachel; Badgurjar, Deepak; Healy, Andrew; Harkins, Robin; Oehrlein, Amanda; Greenlund, Lindsey; Alshebber, Mohammed; Ripp, Nathan; Anderson, Nathaniel T.; Honzay, Benjamin R.; Pappenfus, Ted M.; Janzen, Daron E.; Blank, David A.; Gladfelter, Wayne L.","Excited State Electron Transfer from Donor−π System–Acceptor Dyes to ZnO Nanocrystals","The Journal of Physical Chemistry C","2020","124","28","15565","15573","10.1021/acs.jpcc.0c03828","","","0.71075","MoKα","","0.0564","0.042","","","0.0947","0.1014","","","","","","1.041","","","","has coordinates","301780","2025-08-18","21:43:39",""
"1558745","10.072","0.003","10.703","0.004","41.298","0.013","90","","90.973","0.01","90","","4451","3","173","","173","","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C23 H31 N3 O4 -","- C23 H31 N3 O4 -","- C184 H248 N24 O32 -","8","1","","Swedin, Rachel; Badgurjar, Deepak; Healy, Andrew; Harkins, Robin; Oehrlein, Amanda; Greenlund, Lindsey; Alshebber, Mohammed; Ripp, Nathan; Anderson, Nathaniel T.; Honzay, Benjamin R.; Pappenfus, Ted M.; Janzen, Daron E.; Blank, David A.; Gladfelter, Wayne L.","Excited State Electron Transfer from Donor−π System–Acceptor Dyes to ZnO Nanocrystals","The Journal of Physical Chemistry C","2020","124","28","15565","15573","10.1021/acs.jpcc.0c03828","","","0.71075","MoKα","","","0.0698","","","","0.1865","","","","","","0.974","","","","has coordinates","301780","2025-08-18","21:43:39",""
"1558746","6.1494","0.0004","12.1392","0.0009","32.664","0.002","90","","91.559","0.002","90","","2437.4","0.3","299","2","299","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C29 H18 B Br F2 N4 O -","- C29 H18 B Br F2 N4 O -","- C116 H72 B4 Br4 F8 N16 O4 -","4","1","","Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar","Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents","The Journal of Physical Chemistry C","2020","124","28","15523","15532","10.1021/acs.jpcc.0c03360","","","0.71073","MoKα","","0.0509","0.0366","","","0.0891","0.096","","","","","","1.023","","","","has coordinates","257154","2020-10-21","18:00:00",""
"1558747","6.8135","0.0007","12.7688","0.0013","15.1104","0.0016","72.734","0.003","81.142","0.003","85.188","0.003","1239.4","0.2","293","2","293","2","","","","","","","","8","P -1","-P 1","2","","","","- C29 H17 B Br Cl F2 N4 O -","- C29 H17 B Br Cl F2 N4 O -","- C58 H34 B2 Br2 Cl2 F4 N8 O2 -","2","1","","Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar","Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents","The Journal of Physical Chemistry C","2020","124","28","15523","15532","10.1021/acs.jpcc.0c03360","","","0.71073","MoKα","","0.0655","0.0475","","","0.1296","0.1425","","","","","","1.049","","","","has coordinates","301780","2025-08-18","21:43:39",""
"1558748","6.876","0.004","13.044","0.007","15.177","0.009","72.972","0.016","79.164","0.016","84.313","0.018","1276.9","1.3","293","2","293","2","","","","","","","","7","P -1","-P 1","2","","","","- C29 H17 B Br F2 N5 O3 -","- C29 H17 B Br F2 N5 O3 -","- C58 H34 B2 Br2 F4 N10 O6 -","2","1","","Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar","Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents","The Journal of Physical Chemistry C","2020","124","28","15523","15532","10.1021/acs.jpcc.0c03360","","","0.71073","MoKα","","0.0973","0.0646","","","0.1418","0.159","","","","","","1.053","","","","has coordinates,has disorder","301780","2025-08-18","21:43:39",""
"1558749","13.918","0.004","10.44","0.003","17.24","0.005","90","","96.078","0.007","90","","2491","1.2","296","2","296","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C30 H20 B Br F2 N4 O -","- C30 H20 B Br F2 N4 O -","- C120 H80 B4 Br4 F8 N16 O4 -","4","1","","Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Paitandi, Rajendra Prasad; Pandey, Daya Shankar","Controlling Aggregation and Excited-State Intramolecular Proton Transfer in BODIPYs by Incorporation of 2-(2-Hydroxyphenyl)quinazoline and Variation of Substituents","The Journal of Physical Chemistry C","2020","124","28","15523","15532","10.1021/acs.jpcc.0c03360","","","0.71073","MoKα","","0.0931","0.0511","","","0.1039","0.1173","","","","","","1.017","","","","has coordinates","301780","2025-08-18","21:43:39",""
"1558868","12.3698","0.0015","6.6167","0.0008","11.7758","0.0014","90","","93.553","0.003","90","","962","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H24 Mg N2 O14 -","- C12 H24 Mg N2 O14 -","- C24 H48 Mg2 N4 O28 -","2","0.5","","Shirin, Shana; Roy, Soumendu; Rao, Anish; Pillai, Pramod P.","Accelerated Reduction of 4-Nitrophenol: Bridging Interaction Outplays Reducing Power in the Model Nanoparticle-Catalyzed Reaction","The Journal of Physical Chemistry C","2020","124","35","19157","19165","10.1021/acs.jpcc.0c06237","","","1.54178","CuKα","","0.0418","0.0414","","","0.1124","0.1128","","","","","","0.965","","","","has coordinates","257158","2020-10-21","18:00:00",""
"1558869","13.1605","0.0012","3.6268","0.0003","16.9855","0.0015","90","","93.414","0.005","90","","809.29","0.12","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H12 Ca N2 O10 -","- C12 H12 Ca N2 O10 -","- C24 H24 Ca2 N4 O20 -","2","0.5","","Shirin, Shana; Roy, Soumendu; Rao, Anish; Pillai, Pramod P.","Accelerated Reduction of 4-Nitrophenol: Bridging Interaction Outplays Reducing Power in the Model Nanoparticle-Catalyzed Reaction","The Journal of Physical Chemistry C","2020","124","35","19157","19165","10.1021/acs.jpcc.0c06237","","","1.54178","CuKα","","0.0408","0.0402","","","0.1108","0.1113","","","","","","1.079","","","","has coordinates","257158","2020-10-21","18:00:00",""
"1559931","24.7443","0.0003","24.7443","0.0003","24.7443","0.0003","90","","90","","90","","15150.4","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn35.75 -","- O384 Si192 Zn35.776 -","- O384 Si192 Zn35.776 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0659","0.0574","","","0.1602","0.174","","","","","","1.224","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559932","24.7012","0.0003","24.7012","0.0003","24.7012","0.0003","90","","90","","90","","15071.4","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O394.64 Si192 Zn38.54 -","- O394.656 Si192 Zn38.576 -","- O394.656 Si192 Zn38.576 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0662","0.0605","","","0.1642","0.1685","","","","","","1.199","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559933","24.7342","0.0003","24.7342","0.0003","24.7342","0.0003","90","","90","","90","","15131.9","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn37.08 -","- O384 Si192 Zn37.088 -","- O384 Si192 Zn37.088 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0792","0.0713","","","0.1966","0.2077","","","","","","1.254","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559934","24.7409","0.0003","24.7409","0.0003","24.7409","0.0003","90","","90","","90","","15144.2","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn36.44 -","- O384 Si192 Zn36.352 -","- O384 Si192 Zn36.352 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0734","0.0649","","","0.1787","0.1979","","","","","","1.288","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559935","24.7367","0.0003","24.7367","0.0003","24.7367","0.0003","90","","90","","90","","15136.5","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn37 -","- O384 Si192 Zn36.848 -","- O384 Si192 Zn36.848 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0877","0.0702","","","0.1929","0.2176","","","","","","1.327","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559936","24.7334","0.0003","24.7334","0.0003","24.7334","0.0003","90","","90","","90","","15130.4","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn35.93 -","- O384 Si192 Zn35.888 -","- O384 Si192 Zn35.888 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0796","0.0725","","","0.2099","0.2155","","","","","","1.174","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559937","24.706","0.0003","24.706","0.0003","24.706","0.0003","90","","90","","90","","15080.2","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O393.88 Si192 Zn37.67 -","- O393.878 Si192 Zn37.68 -","- O393.878 Si192 Zn37.68 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0418","0.0411","","","0.1232","0.1235","","","","","","1.254","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559938","24.7496","0.0003","24.7496","0.0003","24.7496","0.0003","90","","90","","90","","15160.2","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn35.51 -","- O384 Si192 Zn35.472 -","- O384 Si192 Zn35.472 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0625","0.0585","","","0.1744","0.178","","","","","","1.203","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559939","24.731","0.0002","24.731","0.0002","24.731","0.0002","90","","90","","90","","15126","0.2","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O389.23 Si192 Zn36.1 -","- O389.251 Si192 Zn36.144 -","- O389.251 Si192 Zn36.144 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.056","0.0525","","","0.1314","0.1382","","","","","","1.249","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559940","24.7323","0.0003","24.7323","0.0003","24.7323","0.0003","90","","90","","90","","15128.4","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O389.95 Si192 Zn35.28 -","- O389.952 Si192 Zn35.264 -","- O389.952 Si192 Zn35.264 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0649","0.0597","","","0.1809","0.1851","","","","","","1.197","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559941","24.7508","0.0003","24.7508","0.0003","24.7508","0.0003","90","","90","","90","","15162.4","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn36.19 -","- O384 Si192 Zn36.192 -","- O384 Si192 Zn36.192 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0694","0.064","","","0.1831","0.188","","","","","","1.205","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559942","24.7029","0.0003","24.7029","0.0003","24.7029","0.0003","90","","90","","90","","15074.5","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O393.73 Si192 Zn37.59 -","- O393.744 Si192 Zn37.568 -","- O393.744 Si192 Zn37.568 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0672","0.062","","","0.1882","0.1946","","","","","","1.226","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559943","24.7557","0.0003","24.7557","0.0003","24.7557","0.0003","90","","90","","90","","15171.4","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn35.75 -","- O384 Si192 Zn35.68 -","- O384 Si192 Zn35.68 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0634","0.057","","","0.1529","0.1593","","","","","","1.2","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559944","24.743","0.0003","24.743","0.0003","24.743","0.0003","90","","90","","90","","15148.1","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O384 Si192 Zn36.82 -","- O384 Si192 Zn36.8 -","- O384 Si192 Zn36.8 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0725","0.066","","","0.1929","0.1963","","","","","","1.194","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1559945","24.7327","0.0003","24.7327","0.0003","24.7327","0.0003","90","","90","","90","","15129.2","0.3","100","1","100","1","","","","","","","","3","F d -3 m :2","-F 4vw 2vw 3","227","","","","- O389.83 Si192 Zn35.41 -","- O389.818 Si192 Zn35.44 -","- O389.818 Si192 Zn35.44 -","1","0.00520833","","Moon, Dae Jun; Lim, Woo Taik; Peterson, Brian K.; Seff, Karl","Using Crystallography and NMR to Count the Number of Three-Aluminum Six-Rings in Fully Zn2±Exchanged Zeolite Y. These Six-Rings Concentrate at Single Six-Ring Positions","The Journal of Physical Chemistry C","2021","125","1","583","592","10.1021/acs.jpcc.0c09682","","","0.63","","","0.0595","0.0561","","","0.1666","0.1728","","","","","","1.204","","","","has coordinates","261505","2021-02-04","03:34:24",""
"1560267","48.002","0.01","35.012","0.007","30.277","0.006","90","","127.84","0.03","90","","40185","2","100","","100","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C180 H138 Ag14 Cl6 F6 P8 Pt S6 -","- C180 H138 Ag14 Cl6 F6 P8 Pt S6 -","- C1440 H1104 Ag112 Cl48 F48 P64 Pt8 S48 -","8","1","","Lin, Xinzhang; Sun, Keju; Fu, Xuemei; Ren, Xiuqing; Yang, Yang; Liu, Chao; Huang, Jiahui","Correlating Kernel–Shell Structures with Optical Properties of Pt1Ag24 and Pt1Ag14 Nanoclusters","The Journal of Physical Chemistry C","2021","125","3","2194","2201","10.1021/acs.jpcc.0c10481","","","0.77484","synchrotron","","0.0661","0.0621","","","0.1757","0.1812","","","","","","1.029","","","","has coordinates","301787","2025-08-18","22:19:32",""
"1560268","47.8113","0.0013","34.9302","0.001","30.1732","0.0008","90","","127.995","0.001","90","","39711","2","173","","173","","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C180 H138 Ag14 Cl6 F6 P8 Pt S6 -","- C180 H138 Ag14 Cl6 F6 P8 Pt S6 -","- C1440 H1104 Ag112 Cl48 F48 P64 Pt8 S48 -","8","1","","Lin, Xinzhang; Sun, Keju; Fu, Xuemei; Ren, Xiuqing; Yang, Yang; Liu, Chao; Huang, Jiahui","Correlating Kernel–Shell Structures with Optical Properties of Pt1Ag24 and Pt1Ag14 Nanoclusters","The Journal of Physical Chemistry C","2021","125","3","2194","2201","10.1021/acs.jpcc.0c10481","","","1.54178","CuKα","","0.0582","0.0436","","","0.1128","0.1234","","","","","","1.023","","","","has coordinates","301787","2025-08-18","22:19:32",""
"1560269","18.9452","0.001","19.2539","0.0012","20.0639","0.0011","89.647","0.004","67.76","0.003","71.704","0.003","6378.7","0.7","150","2","150","","","","","","","","","8","P -1","-P 1","2","","","","- C216 H140 Ag24 Cl20 F20 P4 Pt S20 -","- C216 H140 Ag24 Cl20 F20 P4 Pt S20 -","- C216 H140 Ag24 Cl20 F20 P4 Pt S20 -","1","0.5","","Lin, Xinzhang; Sun, Keju; Fu, Xuemei; Ren, Xiuqing; Yang, Yang; Liu, Chao; Huang, Jiahui","Correlating Kernel‒Shell Structures with Optical Properties of Pt1Ag24 and Pt1Ag14 Nanoclusters","The Journal of Physical Chemistry C","2021","125","3","2194","2201","10.1021/acs.jpcc.0c10481","","","1.54178","CuKα","","0.1495","0.1253","","","0.3288","0.3579","","","","","","1.3425","","","","has coordinates","261493","2021-02-04","02:51:48",""
"1560486","23.488","0.004","13.488","0.003","6.8185","0.0012","90","","90","","90","","2160.1","0.7","150","2","150","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C26 H16 F4 N2 O2 -","- C26 H16 F4 N2 O2 -","- C104 H64 F16 N8 O8 -","4","1","","Hamatani, Shota; Kitagawa, Daichi; Kobatake, Seiya","Fast T-Type Photochromic Crystals of Diarylbenzene","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.0c10988","","","0.71075","MoKα","","0.0322","0.0303","","","0.0708","0.0722","","","","","","1.056","","","","has coordinates","301787","2025-08-18","22:19:33",""
"1560487","7.5367","0.0005","12.1564","0.0008","24.9857","0.0016","90","","90","","90","","2289.2","0.3","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C26 H16 F4 N2 S2 -","- C26 H16 F4 N2 S2 -","- C104 H64 F16 N8 S8 -","4","1","","Hamatani, Shota; Kitagawa, Daichi; Kobatake, Seiya","Fast T-Type Photochromic Crystals of Diarylbenzene","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.0c10988","","","0.71075","MoKα","","0.0374","0.0343","","","0.0756","0.0774","","","","","","1.08","","","","has coordinates","301787","2025-08-18","22:19:33",""
"1560488","12.6491","0.0002","25.0889","0.0005","6.7996","0.0002","90","","90.0296","0.0019","90","","2157.87","0.08","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H18 F2 N2 S2 -","- C26 H18 F2 N2 S2 -","- C104 H72 F8 N8 S8 -","4","1","","Hamatani, Shota; Kitagawa, Daichi; Kobatake, Seiya","Fast T-Type Photochromic Crystals of Diarylbenzene","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.0c10988","","","0.71075","MoKα","","0.0398","0.036","","","0.0951","0.0983","","","","","","1.024","","","","has coordinates","301787","2025-08-18","22:19:33",""
"1560840","16.7002","0.0012","8.989","0.0007","17.8237","0.0014","90","","96.9476","0.0018","90","","2656","0.4","297","","297.41","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","C37H25NO","","- C37 H25 N O -","- C37 H25 N O -","- C148 H100 N4 O4 -","4","1","","Zhang, He; Lin, Dong-Qing; Li, Bo; Liu, Hui-Fang; Wang, Sha-Sha; Wang, Yong-Xia; Sun, Ming-Li; Lin, Zong-Qiong; Yan, Yong; Yu, Meng-Na; Xie, Ling-Hai; Huang, Wei","Organic Micro-/Nanocrystals of SFX-Based Attractor–Repulsor Molecules with the Feature of Crystal-Induced Luminescence Enhancement","The Journal of Physical Chemistry C","2021","125","11","6249","6259","10.1021/acs.jpcc.0c09702","","x-ray","0.71073","MoKα","","0.0908","0.0578","","","0.1281","0.146","","","","","","1.0314","","","","has coordinates","301787","2025-08-18","22:19:33",""
"1560841","10.445","0.003","11.048","0.003","15.689","0.005","97.771","0.007","96.286","0.008","94.504","0.008","1775","0.9","298.07","","298.07","","","","","","","","","4","P -1","-P 1","2","","","","- C49 H34 N2 O -","- C49 H34 N2 O -","- C98 H68 N4 O2 -","2","1","","Zhang, He; Lin, Dong-Qing; Li, Bo; Liu, Hui-Fang; Wang, Sha-Sha; Wang, Yong-Xia; Sun, Ming-Li; Lin, Zong-Qiong; Yan, Yong; Yu, Meng-Na; Xie, Ling-Hai; Huang, Wei","Organic Micro-/Nanocrystals of SFX-Based Attractor–Repulsor Molecules with the Feature of Crystal-Induced Luminescence Enhancement","The Journal of Physical Chemistry C","2021","125","11","6249","6259","10.1021/acs.jpcc.0c09702","","","0.71073","MoKα","","0.1437","0.0963","","","0.1939","0.2079","","","","","","1.163","","","","has coordinates","301787","2025-08-18","22:19:33",""
"1561001","9.1686","0.0005","11.5792","0.0006","25.431","0.002","90","","90","","90","","2699.9","0.3","100","0.1","100","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C28 H24 N6 O9 -","- C28 H24 N6 O9 -","- C112 H96 N24 O36 -","4","1","","Saha, Monochura; Bandyopadhyay, Subhajit","Stimuli Responsive Stable Radical Anion for Conductance Switching","The Journal of Physical Chemistry C","2021","125","11","6427","6432","10.1021/acs.jpcc.1c00230","","x-ray","0.71073","MoKα","","0.0529","0.0463","","","0.1251","0.1299","","","","","","1.106","","","","has coordinates","276143","2022-06-22","06:24:16",""
"1561127","5.4858","0.0004","5.4827","0.0004","7.81681","0.00015","90","","90.123","0.004","90","","235.11","0.02","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Na Ni O6 Pr W -","- Na Ni O6 Pr W -","- Na2 Ni2 O12 Pr2 W2 -","2","1","","P N, Ravi Shankar; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halaysyamani, P. Shiv; Sundaresan, A.","Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO6 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb)","The Journal of Physical Chemistry C","2021","125","12","6749","6757","10.1021/acs.jpcc.0c10340","powder diffraction","","1.5406","'CuKα'","","","","","","","","","4.6316","6.8077","","","","","","","has coordinates","263601","2021-04-04","10:03:22",""
"1561128","5.45987","0.0001","5.4814","0.0001","7.81308","0.00011","90","","90.164","0.002","90","","233.827","0.007","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Na Nd Ni O6 W -","- Na Nd Ni O6 W -","- Na2 Nd2 Ni2 O12 W2 -","2","1","","P N, Ravi Shankar; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halaysyamani, P. Shiv; Sundaresan, A.","Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO6 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb)","The Journal of Physical Chemistry C","2021","125","12","6749","6757","10.1021/acs.jpcc.0c10340","powder diffraction","","1.5406","'CuKα'","","","","","","","","","4.7979","5.9408","","","","","","","has coordinates","263601","2021-04-04","10:03:22",""
"1561129","5.37618","0.00008","5.48688","0.00009","7.78128","0.00012","90","","90.2441","0.0009","90","","229.534","0.006","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Gd Na Ni O6 W -","- Gd Na Ni O6 W -","- Gd2 Na2 Ni2 O12 W2 -","2","1","","P N, Ravi Shankar; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halaysyamani, P. Shiv; Sundaresan, A.","Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO6 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb)","The Journal of Physical Chemistry C","2021","125","12","6749","6757","10.1021/acs.jpcc.0c10340","powder diffraction","","1.5406","'CuKα'","","","","","","","","","5.9224","5.3231","","","","","","","has coordinates","263601","2021-04-04","10:03:22",""
"1561130","5.41399","0.00016","5.47939","0.00017","7.7985","0.0002","90","","90.2542","0.0018","90","","231.343","0.012","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Na Ni O6 Sm W -","- Na Ni O6 Sm W -","- Na2 Ni2 O12 Sm2 W2 -","2","1","","P N, Ravi Shankar; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halaysyamani, P. Shiv; Sundaresan, A.","Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO6 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb)","The Journal of Physical Chemistry C","2021","125","12","6749","6757","10.1021/acs.jpcc.0c10340","powder diffraction","","1.5406","'CuKα'","","","","","","","","","8.0355","4.3695","","","","","","","has coordinates","263601","2021-04-04","10:03:22",""
"1561131","5.35966","0.00004","5.48918","0.00005","7.77309","0.00006","90","","90.2581","0.0005","90","","228.683","0.003","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Na Ni O6 Tb W -","- Na Ni O6 Tb W -","- Na2 Ni2 O12 Tb2 W2 -","2","1","","P N, Ravi Shankar; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halaysyamani, P. Shiv; Sundaresan, A.","Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO6 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb)","The Journal of Physical Chemistry C","2021","125","12","6749","6757","10.1021/acs.jpcc.0c10340","powder diffraction","","1.5406","'CuKα'","","","","","","","","","5.8667","2.8112","","","","","","","has coordinates","263601","2021-04-04","10:03:22",""
"1561132","5.39582","0.00007","5.48536","0.00008","7.79284","0.00011","90","","90.2646","0.0008","90","","230.65","0.006","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Eu Na Ni O6 W -","- Eu Na Ni O6 W -","- Eu2 Na2 Ni2 O12 W2 -","2","1","","P N, Ravi Shankar; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halaysyamani, P. Shiv; Sundaresan, A.","Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO6 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb)","The Journal of Physical Chemistry C","2021","125","12","6749","6757","10.1021/acs.jpcc.0c10340","powder diffraction","","1.5406","'CuKα'","","","","","","","","","6.5479","3.2417","","","","","","","has coordinates","263601","2021-04-04","10:03:22",""
"1561133","5.5156","0.0008","5.5153","0.0008","7.83952","0.00018","90","","90.137","0.004","90","","238.48","0.05","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- La Na Ni O6 W -","- La Na Ni O6 W -","- La2 Na2 Ni2 O12 W2 -","2","1","","P N, Ravi Shankar; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halaysyamani, P. Shiv; Sundaresan, A.","Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO6 (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb)","The Journal of Physical Chemistry C","2021","125","12","6749","6757","10.1021/acs.jpcc.0c10340","powder diffraction","","1.5406","'CuKα'","","","","","","","","","5.4125","8.8474","","","","","","","has coordinates","263601","2021-04-04","10:03:22",""
"1561874","4.0327","0.0018","9.774","0.005","16.841","0.008","104.639","0.013","91.864","0.013","95.118","0.014","638.6","0.5","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","NTB2","","- C13 H9 Br2 N O S -","- C13 H9 Br2 N O S -","- C26 H18 Br4 N2 O2 S2 -","2","1","","John, Athira T.; Narayanasamy, Akshaya; George, Deepu; Hariharan, Mahesh","Atom-Efficient Halogen–Halogen Interactions Assist One-, Two-, and Three-Dimensional Molecular Zippers","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01724","","","0.71073","MoKα","","0.1265","0.0515","","","0.1125","0.1477","","","","","","1.016","","","","has coordinates","301787","2025-08-18","22:19:34",""
"1561942","8.4255","0.0005","12.3597","0.0008","13.7917","0.0009","104.032","0.003","98.783","0.003","90.292","0.003","1375.7","0.15","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H20 Br N5 O8 Ru S3 -","- C19 H30 Br N5 O8 Ru S3 -","- C38 H60 Br2 N10 O16 Ru2 S6 -","2","1","","Cole, Jacqueline M.; Gosztola, David J.; Velazquez-Garcia, Jose de J.","Nanooptomechanical Transduction in a Single Crystal with 100% Photoconversion","The Journal of Physical Chemistry C","2021","125","16","8907","8915","10.1021/acs.jpcc.1c02457","","","0.71073","MoKα","","0.2339","0.0691","","","0.1403","0.1831","","","","","","0.814","","","","has coordinates,has disorder","264821","2021-05-04","00:50:57",""
"1562223","15.4163","0.0005","15.5079","0.0007","15.5847","0.0005","61.591","0.004","67.904","0.003","61.997","0.004","2837","0.2","99.98","0.14","99.98","0.14","","","","","","","","6","P -1","-P 1","2","","","","- C100 H46 Ag12 Au F36 N13 -","- C100 H46 Ag12 Au F36 N13 -","- C100 H46 Ag12 Au F36 N13 -","1","0.5","","Zheng, Ji; Wang, Jia-Nan; Wang, Ting; Wu, Kun; Wei, Rong-Jia; Lu, Weigang; Li, Dan","Phosphorescent Metal Rotaxane-like Bimetallic Ag/Au Clusters","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c00621","","x-ray","1.54184","CuKα","","0.0504","0.0459","","","0.1279","0.1314","","","","","","1.059","","","","has coordinates,has disorder","264649","2021-04-28","23:20:11",""
"1562224","15.3601","0.0009","15.6093","0.0009","15.6475","0.0011","62.885","0.006","67.963","0.006","61.886","0.006","2883.2","0.4","100","0.13","100","0.13","","","","","","","","6","P -1","-P 1","2","","","","- C94 H38 Ag12.4 Au0.6 F44 N13 -","- C94 H38 Ag12.4 Au0.6 F44 N12 -","- C94 H38 Ag12.4 Au0.6 F44 N12 -","1","0.5","","Zheng, Ji; Wang, Jia-Nan; Wang, Ting; Wu, Kun; Wei, Rong-Jia; Lu, Weigang; Li, Dan","Phosphorescent Metal Rotaxane-like Bimetallic Ag/Au Clusters","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c00621","","x-ray","1.54184","CuKα","","0.112","0.106","","","0.2975","0.3028","","","","","","1.086","","","","has coordinates,has disorder","264649","2021-04-28","23:20:12",""
"1562225","15.21283","0.00019","16.46205","0.00018","27.06694","0.00016","86.2278","0.0007","87.0958","0.0007","64.9064","0.0012","6123.47","0.12","100","0.1","100","0.1","","","","","","","","7","P -1","-P 1","2","","","","- C228 H170 Ag24.4 Au1.6 F72 N26 O17 -","- C216 H136 Ag24.4 Au1.6 F72 N24 O16 -","- C216 H136 Ag24.4 Au1.6 F72 N24 O16 -","1","0.5","","Zheng, Ji; Wang, Jia-Nan; Wang, Ting; Wu, Kun; Wei, Rong-Jia; Lu, Weigang; Li, Dan","Phosphorescent Metal Rotaxane-like Bimetallic Ag/Au Clusters","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c00621","","x-ray","1.54184","CuKα","","0.0781","0.0688","","","0.1906","0.1947","","","","","","1.055","","","","has coordinates,has disorder","264649","2021-04-28","23:20:12",""
"1562291","9.3794","0.001","13.2922","0.0004","8.5672","0.0007","90","","90","","90","","1068.1","0.15","293","2","293","2","","","110000","","","","","6","P n m a","-P 2ac 2n","62","MHyMnPO2","","","- C H13 Mn N2 O6 P3 -","- C H12 Mn N2 O6 P3 -","- C4 H48 Mn4 N8 O24 P12 -","4","0.5","","Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej","Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01998","","","0.71073","MoKα","","0.0465","0.0404","","","0.1125","0.1192","","","","","","1.109","","","","has coordinates,has disorder","264708","2021-04-29","23:26:35",""
"1562292","9.1707","0.0009","13.1949","0.0008","8.3574","0.0007","90","","90","","90","","1011.3","0.14","293","2","293","2","","","890000","","","","","6","P n m a","-P 2ac 2n","62","MHyMnPO2","","","- C H13 Mn N2 O6 P3 -","- C H14 Mn N2 O6 P3 -","- C4 H56 Mn4 N8 O24 P12 -","4","0.5","","Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej","Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01998","","","0.71073","MoKα","","0.0601","0.0529","","","0.1452","0.1591","","","","","","1.194","","","","has coordinates","264708","2021-04-29","23:26:36",""
"1562293","7.4791","0.0014","12.9833","0.0011","10.0993","0.0012","90","","90","","90","","980.7","0.2","293","2","293","2","","","1160000","","","","","6","P n m a","-P 2ac 2n","62","MHyMnPO2","","","- C H13 Mn N2 O6 P3 -","- C H12 Mn N2 O6 P3 -","- C4 H48 Mn4 N8 O24 P12 -","4","0.5","","Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej","Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01998","","","0.71073","MoKα","","0.0667","0.0489","","","0.1207","0.1288","","","","","","1.074","","","","has coordinates,has disorder","264708","2021-04-29","23:26:36",""
"1562294","10.2348","0.0011","7.272","0.002","12.6997","0.0008","90","","92.533","0.006","90","","944.3","0.3","293","2","293","2","","","1370000","","","","","6","P 1 21/n 1","-P 2yn","14","HMyMnPO2","","","- C H13 Mn N2 O6 P3 -","- C H13 Mn N2 O6 P3 -","- C4 H52 Mn4 N8 O24 P12 -","4","1","","Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej","Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01998","","","0.71073","MoKα","","0.0659","0.0468","","","0.1113","0.1286","","","","","","1.093","","","","has coordinates","264708","2021-04-29","23:26:36",""
"1562295","10.2099","0.0014","7.229","0.002","12.6741","0.0009","90","","92.643","0.007","90","","934.4","0.3","293","2","293","2","","","1660000","","","","","6","P 1 21/n 1","-P 2yn","14","MHyMnPO2","","","- C H13 Mn N2 O6 P3 -","- C H13 Mn N2 O6 P3 -","- C4 H52 Mn4 N8 O24 P12 -","4","1","","Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej","Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01998","","","0.71073","MoKα","","0.0909","0.0798","","","0.2262","0.246","","","","","","1.122","","","","has coordinates","264708","2021-04-29","23:26:36",""
"1562296","10.1672","0.0009","7.163","0.0016","12.6123","0.0007","90","","92.749","0.004","90","","917.5","0.2","293","2","293","2","","","2260000","","","","","6","P 1 21/n 1","-P 2yn","14","MHyMnPO2","","","- C H13 Mn N2 O6 P3 -","- C H13 Mn N2 O6 P3 -","- C4 H52 Mn4 N8 O24 P12 -","4","1","","Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej","Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01998","","","0.71073","MoKα","","0.0486","0.0382","","","0.0988","0.104","","","","","","1.124","","","","has coordinates","264708","2021-04-29","23:26:36",""
"1562297","10.115","0.002","7.088","0.006","12.613","0.002","90","","93.298","0.014","90","","902.8","0.8","293","2","293","2","","","2920000","","","","","6","P 1 21/n 1","-P 2yn","14","MHyMnPO2","","","- C H13 Mn N2 O6 P3 -","- C H13 Mn N2 O6 P3 -","- C4 H52 Mn4 N8 O24 P12 -","4","1","","Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej","Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c01998","","","0.71073","MoKα","","0.1688","0.1178","","","0.3123","0.371","","","","","","1.392","","","","has coordinates","264708","2021-04-29","23:26:36",""
"1562340","20.1518","0.0004","24.0064","0.0004","25.2448","0.0005","61.645","0.002","89.9897","0.0018","82.7479","0.0016","10636.5","0.4","93","2","93","2","","","","","","","","6","P -1","-P 1","2","","","","- C210 H177 Au23 F12 N12 Sb2 -","- C210 H177 Au23 F12 N12 Sb2 -","- C420 H354 Au46 F24 N24 Sb4 -","2","1","","Hirano, Koto; Takano, Shinjiro; Tsukuda, Tatsuya","Ligand Effects on the Structures of [Au23L6(C≡CPh)9]2+ (L = N-Heterocyclic Carbene vs Phosphine) with Au17 Superatomic Cores","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c02197","","","1.54184","CuKα","","0.0885","0.0668","","","0.18","0.1955","","","","","","1.057","","","","has coordinates,has disorder","264737","2021-04-30","23:59:08",""
"1562381","5.34558","0.00006","5.55762","0.00007","7.87444","0.00007","90","","90.2851","0.0007","90","","233.936","0.004","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Lu Mn Na O6 W -","- Lu Mn Na O6 W -","- Lu2 Mn2 Na2 O12 W2 -","2","1","","P N, Ravi Shankar; Panda, Debendra Prasad; Sundaresan, Athinarayanan","Switchable and Nonswitchable Polarization in Doubly Ordered Perovskites NaLnCoWO6 (Ln = Er, Tm, Yb, and Lu)","The Journal of Physical Chemistry C","2021","125","19","10803","10809","10.1021/acs.jpcc.1c02316","powder diffraction","","1.5406","'CuKα'","","","","","","","","","12.3278","10.431","","","","","","","has coordinates","265759","2021-06-04","01:03:15",""
"1562382","5.30219","0.00008","5.50632","0.00008","7.76771","0.00011","90","","90.2633","0.0013","90","","226.78","0.006","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Co Lu Na O6 W -","- Co Lu Na O6 W -","- Co2 Lu2 Na2 O12 W2 -","2","1","","P N, Ravi Shankar; Panda, Debendra Prasad; Sundaresan, Athinarayanan","Switchable and Nonswitchable Polarization in Doubly Ordered Perovskites NaLnCoWO6 (Ln = Er, Tm, Yb, and Lu)","The Journal of Physical Chemistry C","2021","125","19","10803","10809","10.1021/acs.jpcc.1c02316","powder diffraction","","1.5406","'CuKα'","","","","","","","","","6.3328","3.8787","","","","","","","has coordinates","265759","2021-06-04","01:03:16",""
"1562383","5.32174","0.00003","5.51366","0.00003","7.77534","0.00003","90","","90.2722","0.0004","90","","228.144","0.002","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Co Na O6 Tm W -","- Co Na O6 Tm W -","- Co2 Na2 O12 Tm2 W2 -","2","1","","P N, Ravi Shankar; Panda, Debendra Prasad; Sundaresan, Athinarayanan","Switchable and Nonswitchable Polarization in Doubly Ordered Perovskites NaLnCoWO6 (Ln = Er, Tm, Yb, and Lu)","The Journal of Physical Chemistry C","2021","125","19","10803","10809","10.1021/acs.jpcc.1c02316","powder diffraction","","1.5406","'CuKα'","","","","","","","","","9.2904","4.8644","","","","","","","has coordinates","265759","2021-06-04","01:03:16",""
"1562384","5.31027","0.00006","5.51156","0.00007","7.7711","0.00007","90","","90.2794","0.0007","90","","227.441","0.004","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Co Na O6 W Yb -","- Co Na O6 W Yb -","- Co2 Na2 O12 W2 Yb2 -","2","1","","P N, Ravi Shankar; Panda, Debendra Prasad; Sundaresan, Athinarayanan","Switchable and Nonswitchable Polarization in Doubly Ordered Perovskites NaLnCoWO6 (Ln = Er, Tm, Yb, and Lu)","The Journal of Physical Chemistry C","2021","125","19","10803","10809","10.1021/acs.jpcc.1c02316","powder diffraction","","1.5406","'CuKα'","","","","","","","","","13.469","5.5987","","","","","","","has coordinates","265759","2021-06-04","01:03:16",""
"1562385","5.33407","0.00002","5.51959","0.00002","7.78263","0.00002","90","","90.2676","0.0003","90","","229.133","0.0013","300","","300","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- Co Er Na O6 W -","- Co Er Na O6 W -","- Co2 Er2 Na2 O12 W2 -","2","1","","P N, Ravi Shankar; Panda, Debendra Prasad; Sundaresan, Athinarayanan","Switchable and Nonswitchable Polarization in Doubly Ordered Perovskites NaLnCoWO6 (Ln = Er, Tm, Yb, and Lu)","The Journal of Physical Chemistry C","2021","125","19","10803","10809","10.1021/acs.jpcc.1c02316","powder diffraction","","1.5406","'CuKα'","","","","","","","","","7.455","3.1487","","","","","","","has coordinates","265759","2021-06-04","01:03:16",""
"1562675","11.434","0.004","16.592","0.006","7.918","0.003","90","","101.679","0.004","90","","1471","0.9","296","2","296.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H17 Br3 N2 Pb -","- C9 H17 Br3 N2 Pb -","- C36 H68 Br12 N8 Pb4 -","4","1","","Zhao, Jian-Qiang; Jing, Chang-Qing; Wu, Jia-Hang; Zhang, Wei-Feng; Feng, Li-Juan; Yue, Cheng-Yang; Lei, Xiao-Wu","Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing Connectivity to Realize Efficient and Tunable Broadband Light Emission","The Journal of Physical Chemistry C","2021","125","20","10850","10859","10.1021/acs.jpcc.1c00515","","","0.71073","MoKα","","0.039","0.025","","","0.0491","0.0525","","","","","","1.047","","","","has coordinates","265760","2021-06-04","01:03:27",""
"1562676","7.941","0.002","9.783","0.003","16.168","0.005","90","","90","","90","","1256","0.6","296","2","296.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C6 H12 Br3 N2 Pb -","- C6 H12 Br3 N2 Pb -","- C24 H48 Br12 N8 Pb4 -","4","0.5","","Zhao, Jian-Qiang; Jing, Chang-Qing; Wu, Jia-Hang; Zhang, Wei-Feng; Feng, Li-Juan; Yue, Cheng-Yang; Lei, Xiao-Wu","Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing Connectivity to Realize Efficient and Tunable Broadband Light Emission","The Journal of Physical Chemistry C","2021","125","20","10850","10859","10.1021/acs.jpcc.1c00515","","","0.71073","MoKα","","0.0319","0.0254","","","0.0551","0.0576","","","","","","1.076","","","","has coordinates,has disorder","265760","2021-06-04","01:03:27",""
"1562677","17.6424","0.0002","7.7315","0.0001","19.1592","0.0002","90","","90","","90","","2613.36","0.05","100","0.1","100","0.1","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C7 H12 Br3 N2 Pb -","- C7 H12 Br3 N2 Pb -","- C56 H96 Br24 N16 Pb8 -","8","1","","Zhao, Jian-Qiang; Jing, Chang-Qing; Wu, Jia-Hang; Zhang, Wei-Feng; Feng, Li-Juan; Yue, Cheng-Yang; Lei, Xiao-Wu","Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing Connectivity to Realize Efficient and Tunable Broadband Light Emission","The Journal of Physical Chemistry C","2021","125","20","10850","10859","10.1021/acs.jpcc.1c00515","","x-ray","1.54184","CuKα","","0.0408","0.0395","","","0.105","0.106","","","","","","1.067","","","","has coordinates","265760","2021-06-04","01:03:27",""
"1562678","10.2578","0.0008","23.1688","0.0018","7.7621","0.0006","90","","101.481","0.001","90","","1807.8","0.2","296","2","296.15","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H23 Br3 N2 O Pb -","- C10 H23 Br3 N2 O Pb -","- C40 H92 Br12 N8 O4 Pb4 -","4","1","","Zhao, Jian-Qiang; Jing, Chang-Qing; Wu, Jia-Hang; Zhang, Wei-Feng; Feng, Li-Juan; Yue, Cheng-Yang; Lei, Xiao-Wu","Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing Connectivity to Realize Efficient and Tunable Broadband Light Emission","The Journal of Physical Chemistry C","2021","125","20","10850","10859","10.1021/acs.jpcc.1c00515","","","0.71073","MoKα","","0.0734","0.0425","","","0.113","0.1317","","","","","","1.0041","","","","has coordinates","265760","2021-06-04","01:03:27",""
"1562684","7.047","0.0014","8.9611","0.0018","9.4376","0.0019","76.52","0.03","71.24","0.03","86.47","0.03","548.7","0.2","333","2","333","2","","","","","","","","5","P -1","-P 1","2","","","","- C24 H20 Cl3 N4 O0.6 -","- C24 H20 Cl3 N4 O0.4 -","- C24 H20 Cl3 N4 O0.4 -","1","0.5","","Koo, Jin Young; Kwon, Taeyeon; Ahn, Yoolim; Choi, Hee Cheul","Phase Change-Driven Radical Population and Electrical Conductivity Increases of Organic Radical Crystals by Mild Heating","The Journal of Physical Chemistry C","2021","125","20","10991","10997","10.1021/acs.jpcc.0c10644","","","0.63","synchrotron","","0.1322","0.075","","","0.2128","0.2513","","","","","","0.998","","","","has coordinates,has disorder","265761","2021-06-04","01:03:34",""
"1562685","7.0475","0.0005","27.97","0.002","11.386","0.0008","90","","102.511","0.004","90","","2191.1","0.3","298","2","298","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","","","- C12 H10 Cl1.19 N2 O0.4 -","- C12 H10 Cl1.187 N2 O0.4 -","- C96 H80 Cl9.496 N16 O3.2 -","8","1","","Koo, Jin Young; Kwon, Taeyeon; Ahn, Yoolim; Choi, Hee Cheul","Phase Change-Driven Radical Population and Electrical Conductivity Increases of Organic Radical Crystals by Mild Heating","The Journal of Physical Chemistry C","2021","125","20","10991","10997","10.1021/acs.jpcc.0c10644","","","0.71073","MoKα","","0.1509","0.0795","","","0.2307","0.2963","","","","","","1.049","","","","has coordinates","265761","2021-06-04","01:03:34",""
"1563145","8.7239","0.0011","8.507","0.007","6.5045","0.0013","90","","90.697","0.016","90","","482.7","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.1226","0.0865","","","0.2169","0.2619","","","","","","1.105","","","","has coordinates","266973","2021-07-04","01:49:53",""
"1563146","8.327","0.0011","9.205","0.008","8.4719","0.0014","90","","90.299","0.014","90","","649.4","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.1248","0.083","","","0.1989","0.2502","","","","","","1.052","","","","has coordinates","266973","2021-07-04","01:50:01",""
"1563147","8.8127","0.0009","8.643","0.006","6.5945","0.0015","90","","90.534","0.011","90","","502.3","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.1189","0.0939","","","0.2495","0.2946","","","","","","1.143","","","","has coordinates","266973","2021-07-04","01:50:01",""
"1563148","8.83268","0.00013","8.7958","0.001","6.92308","0.00016","90","","90.0647","0.0017","90","","537.86","0.06","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.0846","0.0475","","","0.102","0.1453","","","","","","1.162","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563149","8.2829","0.0005","9.301","0.005","8.7479","0.001","90","","90.324","0.008","90","","673.9","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.0623","0.0441","","","0.0922","0.1269","","","","","","1.201","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563150","8.3477","0.0004","9.3692","0.0019","8.9074","0.0004","90","","90.318","0.003","90","","696.65","0.15","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.2903","synchrotron","","0.0328","0.0285","","","0.0652","0.0688","","","","","","1.026","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563151","8.5901","0.0017","8.483","0.008","6.464","0.002","90","","89.13","0.03","90","","471","0.5","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.2117","0.1357","","","0.3502","0.4337","","","","","","1.318","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563152","8.8272","0.0003","8.735","0.002","6.8311","0.0004","90","","90.177","0.004","90","","526.71","0.13","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.2082","0.1296","","","0.2798","0.3443","","","","","","1.149","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563153","8.7767","0.0005","8.564","0.004","6.5417","0.0005","90","","90.501","0.006","90","","491.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.0779","0.0643","","","0.165","0.1768","","","","","","1.083","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563154","8.3189","0.0002","9.3438","0.0015","8.8428","0.0003","90","","90.322","0.002","90","","687.34","0.11","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.0288","0.0243","","","0.0517","0.0575","","","","","","1.121","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563155","8.2768","0.0002","9.2699","0.0016","8.6896","0.0003","90","","90.34","0.003","90","","666.7","0.12","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.0632","0.046","","","0.1204","0.154","","","","","","1.121","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563156","8.8562","0.0003","8.672","0.003","6.6496","0.0005","90","","90.452","0.004","90","","510.68","0.18","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- Al2 O8 Si2 Sr -","- Al2 O8 Si2 Sr -","- Al8 O32 Si8 Sr4 -","4","1","","Gorelova, Liudmila A.; Pakhomova, Anna S.; Krzhizhanovskaya, Maria G.; Pankin, Dmitrii V.; Krivovichev, Sergey V.; Dubrovinsky, Leonid S.; Kasatkin, Anatoly V.","Crystal Structure Evolution of Slawsonite SrAl2Si2O8 and Paracelsian BaAl2Si2O8 upon Compression and Decompression","The Journal of Physical Chemistry C","2021","125","23","13014","13023","10.1021/acs.jpcc.1c02949","","","0.41106","synchrotron","","0.0836","0.0676","","","0.175","0.1933","","","","","","1.093","","","","has coordinates","266973","2021-07-04","01:50:02",""
"1563781","4.4289","0.0002","4.4289","0.0002","6.3663","0.0003","90","","90","","120","","108.146","0.009","298","2","298","2","","","","","","","","2","P 64 2 2","P 64 2 (0 0 2)","181","","","","- Cr Si2 -","- Cr Si2 -","- Cr3 Si6 -","3","0.25","","Moll, A.; Viennois, R.; Boehm, M.; Koza, M. M.; Sidis, Y.; Rouquette, J.; Laborde, S.; Debray, J.; Menaert, B.; Castellan, J.-P.; Candolfi, C.; Lenoir, B.; Hermet, P.; Beaudhuin, M.","Anharmonicity and Effect of the Nanostructuring on the Lattice Dynamics of CrSi2","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c02738","","","0.71073","MoKα","","0.043","0.0419","","","0.1091","0.1097","","","","","","1.395","","","","has coordinates","266793","2021-06-29","23:41:22",""
"1564197","8.1748","0.0006","8.6077","0.0004","20.3539","0.0016","91.552","0.005","91.094","0.006","104.842","0.005","1383.43","0.17","110","3","110","3","","","","","","","","3","P -1","-P 1","2","","","","- C19 H12 N2 -","- C19 H12 N2 -","- C76 H48 N8 -","4","2","","Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen","Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04989","","x-ray","0.71073","MoKα","","0.1074","0.0891","","","0.199","0.2084","","","","","","1.191","","","","has coordinates","267604","2021-07-17","00:49:41",""
"1564198","7.9695","0.0002","8.9845","0.0003","20.8803","0.0006","90","","90","","90","","1495.07","0.08","193","2","192.99","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H11 Br N2 -","- C19 H11 Br N2 -","- C76 H44 Br4 N8 -","4","1","","Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen","Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04989","","","0.71073","MoKα","","0.029","0.0285","","","0.0747","0.075","","","","","","1.067","","","","has coordinates","267605","2021-07-17","00:50:06",""
"1564199","7.9074","0.0003","8.8869","0.0003","20.9156","0.0009","90","","90","","90","","1469.79","0.1","296","2","296.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H11 Cl N2 -","- C19 H11 Cl N2 -","- C76 H44 Cl4 N8 -","4","1","","Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen","Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04989","","","0.71073","MoKα","","0.0383","0.0321","","","0.0723","0.0765","","","","","","1.05","","","","has coordinates","267606","2021-07-17","00:50:28",""
"1564200","7.191","0.0004","13.105","0.0008","14.5221","0.0017","90","","90","","90","","1368.5","0.2","112.55","0.1","112.55","0.1","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C19 H11 F N2 -","- C19 H11 F N2 -","- C76 H44 F4 N8 -","4","0.5","","Lai, Liming; Fang, Bing; Fan, Mingyu; Cheng, Wenyu; Yin, Meizhen","Modulating Room-Temperature Phosphorescence through the Synergistic Effect of Heavy-Atom Effect and Halogen Bonding","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04989","","x-ray","0.71073","MoKα","","0.0547","0.0419","","","0.0879","0.0958","","","","","","1.041","","","","has coordinates,has disorder","267608","2021-07-17","00:50:52",""
"1564244","24.1244","0.0011","11.3542","0.0005","14.564","0.0006","90","","103.392","0.001","90","","3880.8","0.3","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C23.5 H16 O -","- C23.5 H16 O -","- C188 H128 O8 -","8","1","","Xiao, Fuming; Liu, Xiaoqing; Lin, Kangkang; Zhou, Yunbing; Gao, Wenxia; Lei, Yunxiang; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue","Pyranone‒Arylbenzene Molecules Controlled by the Competition of Local Excited State and Twisted Intramolecular Charge-Transfer State: Dual-State Emission, Polymorphism, and Mechanofluorochromism","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04340","","","0.71073","MoKα","","0.1053","0.0754","","","0.2263","0.2537","","","","","","1.045","","","","has coordinates","267723","2021-07-23","23:43:35",""
"1564245","18.9421","0.001","44.537","0.003","7.8882","0.0005","90","","90","","90","","6654.7","0.7","193","2","193","2","","","","","","","","3","F d d 2","F 2 -2d","43","","","","- C51 H32 O2 -","- C51 H32 O2 -","- C408 H256 O16 -","8","0.5","","Xiao, Fuming; Liu, Xiaoqing; Lin, Kangkang; Zhou, Yunbing; Gao, Wenxia; Lei, Yunxiang; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue","Pyranone–Arylbenzene Molecules Controlled by the Competition of Local Excited State and Twisted Intramolecular Charge-Transfer State: Dual-State Emission, Polymorphism, and Mechanofluorochromism","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04340","","","0.71073","MoKα","","0.0758","0.056","","","0.1431","0.1588","","","","","","1.09","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1564246","14.8917","0.0011","16.2765","0.0014","11.8457","0.0016","90","","125.856","0.002","90","","2327.1","0.4","293","2","293","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C31 H24 O2 -","- C31 H24 O2 -","- C124 H96 O8 -","4","0.5","","Xiao, Fuming; Liu, Xiaoqing; Lin, Kangkang; Zhou, Yunbing; Gao, Wenxia; Lei, Yunxiang; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue","Pyranone‒Arylbenzene Molecules Controlled by the Competition of Local Excited State and Twisted Intramolecular Charge-Transfer State: Dual-State Emission, Polymorphism, and Mechanofluorochromism","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04340","","","0.71073","MoKα","","0.0572","0.0459","","","0.116","0.1264","","","","","","1.041","","","","has coordinates","267725","2021-07-23","23:44:23",""
"1564247","9.667","0.002","15.857","0.005","42.991","0.008","90","","90","","90","","6590","3","293","2","293","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C47 H32 O2 -","- C47 H32 O2 -","- C376 H256 O16 -","8","1","","Xiao, Fuming; Liu, Xiaoqing; Lin, Kangkang; Zhou, Yunbing; Gao, Wenxia; Lei, Yunxiang; Liu, Miaochang; Huang, Xiaobo; Wu, Huayue","Pyranone‒Arylbenzene Molecules Controlled by the Competition of Local Excited State and Twisted Intramolecular Charge-Transfer State: Dual-State Emission, Polymorphism, and Mechanofluorochromism","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04340","","","0.71073","MoKα","","0.1715","0.0604","","","0.1323","0.1909","","","","","","1.018","","","","has coordinates","267726","2021-07-23","23:44:48",""
"1564302","6.875","0.0004","19.7127","0.0012","14.1318","0.0008","90","","90.346","0.002","90","","1915.17","0.19","223","2","223","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C14 H14 N5 Ni S4 -","- C14 H14 N5 Ni S4 -","- C56 H56 N20 Ni4 S16 -","4","1","","Qian, Yin; Yao, Wan-Wan; Shao, Dong-Sheng; Zhang, Jin; Ren, Xiao-Ming","Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04863","","","0.71073","MoKα","","0.1099","0.067","","","0.1332","0.1467","","","","","","1.03","","","","has coordinates","267873","2021-07-31","23:52:03",""
"1564303","15.054","0.003","7.0712","0.0012","18.941","0.004","90","","90","","90","","2016.3","0.7","353.15","","353.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C14 H N5 Ni S4 -","- C14 N5 Ni S4 -","- C56 N20 Ni4 S16 -","4","0.5","","Qian, Yin; Yao, Wan-Wan; Shao, Dong-Sheng; Zhang, Jin; Ren, Xiao-Ming","Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04863","","","0.71073","MoKα","","0.3065","0.1049","","","0.2042","0.2965","","","","","","1.047","","","","has coordinates","267874","2021-07-31","23:53:26",""
"1564304","14.3949","0.0008","6.9372","0.0003","19.6112","0.0011","90","","90","","90","","1958.38","0.18","293","2","293","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C14 H14 N5 Ni S4 -","- C14 H14 N5 Ni S4 -","- C56 H56 N20 Ni4 S16 -","4","0.5","","Qian, Yin; Yao, Wan-Wan; Shao, Dong-Sheng; Zhang, Jin; Ren, Xiao-Ming","Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System","The Journal of Physical Chemistry C","2021","","","","","10.1021/acs.jpcc.1c04863","","","0.71073","MoKα","","0.1205","0.0544","","","0.1128","0.131","","","","","","1.173","","","","has coordinates","267875","2021-07-31","23:54:07",""
"1564807","14.8483","0.001","26.8994","0.0018","9.0681","0.0006","90","","97.531","0.001","90","","3590.7","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C41 H36 I2 N4 O2 -","- C41 H36 I2 N4 O2 -","- C164 H144 I8 N16 O8 -","4","1","","Hossain, Muhammad Saddam; Sindt, Ammon J.; Goodlett, Dustin W.; Shields, Dylan J.; O’Connor, Colin J.; Antevska, Aleksandra; Karakalos, Stavros G.; Smith, Mark D.; Garashchuk, Sophya; Do, Thanh D.; Gudmundsdottir, Anna D.; Shimizu, Linda S.","Effects of Self-Assembly on the Photogeneration of Radical Cations in Halogenated Triphenylamines","The Journal of Physical Chemistry C","2021","125","36","19991","20002","10.1021/acs.jpcc.1c04933","","x-ray","0.71073","MoKα","","0.057","0.0468","","","0.1038","0.1079","","","","","","1.195","","","","has coordinates","269526","2021-10-04","01:24:28",""
"1564808","18.4725","0.0012","19.8765","0.0013","8.9785","0.0006","90","","90","","90","","3296.6","0.4","100","2","100","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","","","- C39 H32 Cl2 N4 O -","- C39 H32 Cl2 N4 O -","- C156 H128 Cl8 N16 O4 -","4","0.5","","Hossain, Muhammad Saddam; Sindt, Ammon J.; Goodlett, Dustin W.; Shields, Dylan J.; O’Connor, Colin J.; Antevska, Aleksandra; Karakalos, Stavros G.; Smith, Mark D.; Garashchuk, Sophya; Do, Thanh D.; Gudmundsdottir, Anna D.; Shimizu, Linda S.","Effects of Self-Assembly on the Photogeneration of Radical Cations in Halogenated Triphenylamines","The Journal of Physical Chemistry C","2021","125","36","19991","20002","10.1021/acs.jpcc.1c04933","","x-ray","0.71073","MoKα","","0.0562","0.0418","","","0.1028","0.1131","","","","","","1.033","","","","has coordinates,has disorder","269527","2021-10-04","01:24:55",""
"1564809","8.503","0.003","12.437","0.005","14.17","0.006","105.555","0.009","98.36","0.011","90.075","0.008","1427","1","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C19 H16 I N5 O8 Ru S3 -","- C19 H16 I0.941 N5 O8 Ru S3 -","- C38 H32 I1.882 N10 O16 Ru2 S6 -","2","1","","Cole, Jacqueline M.; Gosztola, David J.; de J. Velazquez-Garcia, Jose; Wang, SuYin Grass; Chen, Yu-Sheng","Single-Crystal Optical Actuation Generated by 100% SO2 Linkage Photoisomerization in a Ruthenium-Based Coordination Complex","The Journal of Physical Chemistry C","2021","125","36","20059","20066","10.1021/acs.jpcc.1c05903","","","0.41328","synchrotron","","0.1774","0.1146","","","0.2884","0.3406","","","","","","1.043","","","","has coordinates,has disorder","269528","2021-10-04","01:25:21",""
"1564810","8.4103","0.0018","12.454","0.003","14.17","0.003","105.337","0.005","98.52","0.005","90.33","0.004","1414","0.5","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C19 H16 I N5 O8 Ru S3 -","- C19 H16 I0.954 N5 O8 Ru S3 -","- C38 H32 I1.908 N10 O16 Ru2 S6 -","2","1","","Cole, Jacqueline M.; Gosztola, David J.; de J. Velazquez-Garcia, Jose; Wang, SuYin Grass; Chen, Yu-Sheng","Single-Crystal Optical Actuation Generated by 100% SO2 Linkage Photoisomerization in a Ruthenium-Based Coordination Complex","The Journal of Physical Chemistry C","2021","125","36","20059","20066","10.1021/acs.jpcc.1c05903","","","0.41328","synchrotron","","0.1476","0.0907","","","0.2279","0.2791","","","","","","1.046","","","","has coordinates,has disorder","269529","2021-10-04","01:25:45",""
"1564811","8.3091","0.001","12.5928","0.0016","13.8952","0.0018","99.446","0.003","97.962","0.003","90.617","0.003","1419.5","0.3","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C19 H12 I N5 O8 Ru S3 -","- C19 H12 I0.953 N5 O8 Ru S3 -","- C38 H24 I1.906 N10 O16 Ru2 S6 -","2","1","","Cole, Jacqueline M.; Gosztola, David J.; de J. Velazquez-Garcia, Jose; Wang, SuYin Grass; Chen, Yu-Sheng","Single-Crystal Optical Actuation Generated by 100% SO2 Linkage Photoisomerization in a Ruthenium-Based Coordination Complex","The Journal of Physical Chemistry C","2021","125","36","20059","20066","10.1021/acs.jpcc.1c05903","","","0.41328","synchrotron","","0.2732","0.1111","","","0.2666","0.3471","","","","","","1.025","","","","has coordinates,has disorder","269530","2021-10-04","01:26:13",""
"1565115","16.6705","0.0015","13.9677","0.0012","9.4774","0.0008","90","","93.11","0.002","90","","2203.5","0.3","200","2","200","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C30 H19 Cl N2 -","- C30 H19 Cl N2 -","- C120 H76 Cl4 N8 -","4","1","","Wu, Ni; Xiao, Hui; Lou, Yuheng; Han, Mingxi; Guo, Zhiyong; Zhan, Hongbing","Manipulating the Position of Triplet Chromophores To Achieve a Dynamic Photoactivated Ultralong Organic Phosphorescence Effect","The Journal of Physical Chemistry C","2021","125","41","22848","22855","10.1021/acs.jpcc.1c06860","","","0.71073","MoKα","","0.0963","0.0576","","","0.1189","0.1611","","","","","","1.134","","","","has coordinates","270290","2021-11-04","01:43:41",""
"1565116","9.2405","0.0008","29.612","0.002","16.2931","0.0013","90","","96.573","0.003","90","","4429","0.6","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C30 H19 Cl N2 -","- C30 H19 Cl N2 -","- C240 H152 Cl8 N16 -","8","2","","Wu, Ni; Xiao, Hui; Lou, Yuheng; Han, Mingxi; Guo, Zhiyong; Zhan, Hongbing","Manipulating the Position of Triplet Chromophores To Achieve a Dynamic Photoactivated Ultralong Organic Phosphorescence Effect","The Journal of Physical Chemistry C","2021","125","41","22848","22855","10.1021/acs.jpcc.1c06860","","","0.71073","MoKα","","0.128","0.0585","","","0.1009","0.1218","","","","","","1.016","","","","has coordinates","273808","2022-03-18","10:32:16",""
"1565117","9.2679","0.0008","14.4507","0.0011","25.754","0.002","89.104","0.003","88.444","0.003","81.598","0.003","3410.7","0.5","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H19 Cl N2 -","- C30 H19 Cl N2 -","- C180 H114 Cl6 N12 -","6","3","","Wu, Ni; Xiao, Hui; Lou, Yuheng; Han, Mingxi; Guo, Zhiyong; Zhan, Hongbing","Manipulating the Position of Triplet Chromophores To Achieve a Dynamic Photoactivated Ultralong Organic Phosphorescence Effect","The Journal of Physical Chemistry C","2021","125","41","22848","22855","10.1021/acs.jpcc.1c06860","","","0.71073","MoKα","","0.1458","0.0642","","","0.1177","0.144","","","","","","1.021","","","","has coordinates","273808","2022-03-18","10:32:16",""
"1565118","9.2641","0.0005","14.4485","0.0008","25.7528","0.0014","89.128","0.002","88.531","0.002","81.574","0.002","3408.5","0.3","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H19 Cl N2 -","- C30 H19 Cl N2 -","- C180 H114 Cl6 N12 -","6","3","","Wu, Ni; Xiao, Hui; Lou, Yuheng; Han, Mingxi; Guo, Zhiyong; Zhan, Hongbing","Manipulating the Position of Triplet Chromophores To Achieve a Dynamic Photoactivated Ultralong Organic Phosphorescence Effect","The Journal of Physical Chemistry C","2021","125","41","22848","22855","10.1021/acs.jpcc.1c06860","","","0.71073","MoKα","","0.153","0.0671","","","0.1218","0.1488","","","","","","1.021","","","","has coordinates","273808","2022-03-18","10:32:16",""
"1565119","10.5351","0.0003","14.631","0.0004","11.9513","0.0003","90","","107.187","0.001","90","","1759.9","0.08","273","2","273.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H14 Cl2 N6 S -","- C16 H14 Cl2 N6 S -","- C64 H56 Cl8 N24 S4 -","4","1","","Hu, Chen; Wang, Meiyi; Han, Xiao; Fan, Jingyi; Wei, Donghui; Ding, Jie; Ma, Zhiwei; Xiao, Guanjun; Zou, Bo; Hou, Hongwei","Fascinating Supramolecular Assembly through Noncovalent Interactions Involving Anions in Organic Ionic Crystals","The Journal of Physical Chemistry C","2021","125","40","22346","22353","10.1021/acs.jpcc.1c07151","","","0.71073","MoKα","","0.0537","0.0439","","","0.1094","0.1155","","","","","","1.05","","","","has coordinates","270294","2021-11-04","01:45:50",""
"1565120","8.3523","0.0002","8.8031","0.0002","13.6886","0.0004","77.895","0.002","76.682","0.002","68.795","0.002","904.19","0.04","199.99","0.1","199.99","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C4 H3.5 N2 O1.5 S0.25 -","- C4 H3.5 N2 O1.5 S0.25 -","- C32 H28 N16 O12 S2 -","8","4","","Hu, Chen; Wang, Meiyi; Han, Xiao; Fan, Jingyi; Wei, Donghui; Ding, Jie; Ma, Zhiwei; Xiao, Guanjun; Zou, Bo; Hou, Hongwei","Fascinating Supramolecular Assembly through Noncovalent Interactions Involving Anions in Organic Ionic Crystals","The Journal of Physical Chemistry C","2021","125","40","22346","22353","10.1021/acs.jpcc.1c07151","","x-ray","1.54184","CuKα","","0.0641","0.0574","","","0.151","0.1562","","","","","","1.039","","","","has coordinates","270295","2021-11-04","01:46:21",""
"1565121","8.1317","0.0016","8.2472","0.0019","13.369","0.003","81.667","0.009","80.676","0.008","65.115","0.007","799.6","0.3","273","2","273.15","","","","","","","","","5","P -1","-P 1","2","","","","- C16 H13 Cl N6 S -","- C16 H13 Cl N6 S -","- C32 H26 Cl2 N12 S2 -","2","1","","Hu, Chen; Wang, Meiyi; Han, Xiao; Fan, Jingyi; Wei, Donghui; Ding, Jie; Ma, Zhiwei; Xiao, Guanjun; Zou, Bo; Hou, Hongwei","Fascinating Supramolecular Assembly through Noncovalent Interactions Involving Anions in Organic Ionic Crystals","The Journal of Physical Chemistry C","2021","125","40","22346","22353","10.1021/acs.jpcc.1c07151","","","0.71073","MoKα","","0.0496","0.0399","","","0.1054","0.1097","","","","","","1.08","","","","has coordinates","270296","2021-11-04","01:46:43",""
"1565524","4.58111","0.00005","5.59297","0.00006","4.96249","0.00005","90","","90","","90","","127.149","0.002","295","","295","","","","","","","","Synthesized","3","P b c n","-P 2n 2ab","60","Alpha-Fe2WO6","Iron tungsten oxide","","- Fe2.67 O8 W1.33 -","- Fe2.66664 O8 W1.33336 -","- Fe2.66664 O8 W1.33336 -","1","0.125","","Caubergh, Stéphane; Matsubara, Nami; Damay, Françoise; Fauth, François; Khalyavin, Dmitry D.; Manuel, Pascal; Mahmoud, Abdelfattah; Poelman, Dirk; Martin, Christine; Vertruyen, Bénédicte","Cationic Ordering, Solid Solution Domain, and Diffuse Reflectance in Fe2WO6 Polymorphs","The Journal of Physical Chemistry C","2021","125","46","25907","25916","10.1021/acs.jpcc.1c08314","powder diffraction","x-ray","0.44304","synchrotron","","","","","","","","","5.7481","0.27115","","","","","","","has coordinates","271104","2021-12-04","02:46:04",""
"1565525","7.9798","0.0001","7.2523","0.0001","14.3587","0.0002","90","","92.458","0.002","90","","830.201","0.019","299.98","0.1","299.98","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C22 H10 N4 -","- C22 H10 N4 -","- C44 H20 N8 -","2","0.5","","Chen, Ye-Tao; Chen, Wenbin; He, Jiaxing; Zhang, Guohui; Wen, Xinyi; Ran, Shuping; Deng, Ziqi; Zhu, Sheng; Li, Hailin; Ni, Shaofei; Chen, Shunli; Dang, Li; Li, Ming-De","Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals","The Journal of Physical Chemistry C","2021","125","46","25462","25469","10.1021/acs.jpcc.1c09151","","x-ray","1.54184","CuKα","","0.0611","0.0578","","","0.15","0.1538","","","","","","1.047","","","","has coordinates","271105","2021-12-04","02:46:26",""
"1565526","7.1725","0.0003","10.0841","0.0004","14.7504","0.0005","90","","102.395","0.004","90","","1042","0.07","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C28 H14 N4 -","- C28 H14 N4 -","- C56 H28 N8 -","2","0.5","","Chen, Ye-Tao; Chen, Wenbin; He, Jiaxing; Zhang, Guohui; Wen, Xinyi; Ran, Shuping; Deng, Ziqi; Zhu, Sheng; Li, Hailin; Ni, Shaofei; Chen, Shunli; Dang, Li; Li, Ming-De","Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals","The Journal of Physical Chemistry C","2021","125","46","25462","25469","10.1021/acs.jpcc.1c09151","","x-ray","1.54184","CuKα","","0.1074","0.095","","","0.3333","0.3622","","","","","","1.542","","","","has coordinates","271106","2021-12-04","02:46:47",""
"1565527","7.0091","0.0004","9.4292","0.0005","13.9875","0.0008","90","","101.465","0.006","90","","905.99","0.09","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C26 H12 N4 -","- C26 H12 N4 -","- C52 H24 N8 -","2","0.5","","Chen, Ye-Tao; Chen, Wenbin; He, Jiaxing; Zhang, Guohui; Wen, Xinyi; Ran, Shuping; Deng, Ziqi; Zhu, Sheng; Li, Hailin; Ni, Shaofei; Chen, Shunli; Dang, Li; Li, Ming-De","Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals","The Journal of Physical Chemistry C","2021","125","46","25462","25469","10.1021/acs.jpcc.1c09151","","x-ray","1.54184","CuKα","","0.0517","0.0499","","","0.1479","0.1504","","","","","","1.064","","","","has coordinates","271107","2021-12-04","02:47:07",""
"1565528","6.6691","0.0002","22.8845","0.0007","8.3705","0.0003","90","","108.977","0.004","90","","1208.06","0.07","300","","300","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","tetramethylbenzidine tetrafluorotetracyanoquinodimethane","","- C28 H20 F4 N6 -","- C28 H20 F4 N6 -","- C56 H40 F8 N12 -","2","0.5","","Canossa, Stefano; Ferrari, Elena; Sippel, Pit; Fischer, Jonas K. H.; Pfattner, Raphael; Frison, Ruggero; Masino, Matteo; Mas-Torrent, Marta; Lunkenheimer, Peter; Rovira, Concepció; Girlando, Alberto","Tetramethylbenzidine–TetrafluoroTCNQ (TMB–TCNQF4): A Narrow-Gap Semiconducting Salt with Room-Temperature Relaxor Ferroelectric Behavior","The Journal of Physical Chemistry C","2021","125","46","25816","25824","10.1021/acs.jpcc.1c07131","","x-ray","1.54184","Synchrotron","","0.1687","0.0948","","","0.1766","0.209","","","","","","1.0612","","","","has coordinates","271108","2021-12-04","02:47:39",""
"1565529","6.62655","0.00014","22.8918","0.0004","8.33673","0.00018","90","","109.195","0.002","90","","1194.32","0.04","200","","200","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","tetramethylbenzidine tetrafluorotetracyanoquinodimethane","","- C28 H20 F4 N6 -","- C28 H20 F4 N6 -","- C56 H40 F8 N12 -","2","0.5","","Canossa, Stefano; Ferrari, Elena; Sippel, Pit; Fischer, Jonas K. H.; Pfattner, Raphael; Frison, Ruggero; Masino, Matteo; Mas-Torrent, Marta; Lunkenheimer, Peter; Rovira, Concepció; Girlando, Alberto","Tetramethylbenzidine–TetrafluoroTCNQ (TMB–TCNQF4): A Narrow-Gap Semiconducting Salt with Room-Temperature Relaxor Ferroelectric Behavior","The Journal of Physical Chemistry C","2021","125","46","25816","25824","10.1021/acs.jpcc.1c07131","","","0.7","synchrotron","","0.1024","0.069","","","0.1604","0.1802","","","","","","1.09","","","","has coordinates","271109","2021-12-04","02:48:02",""
"1565530","6.58484","0.00014","22.9103","0.0005","8.31003","0.00018","90","","109.278","0.002","90","","1183.36","0.05","100","","100","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","tetramethylbenzidine tetrafluorotetracyanoquinodimethane","","- C28 H20 F4 N6 -","- C28 H20 F4 N6 -","- C56 H40 F8 N12 -","2","0.5","","Canossa, Stefano; Ferrari, Elena; Sippel, Pit; Fischer, Jonas K. H.; Pfattner, Raphael; Frison, Ruggero; Masino, Matteo; Mas-Torrent, Marta; Lunkenheimer, Peter; Rovira, Concepció; Girlando, Alberto","Tetramethylbenzidine–TetrafluoroTCNQ (TMB–TCNQF4): A Narrow-Gap Semiconducting Salt with Room-Temperature Relaxor Ferroelectric Behavior","The Journal of Physical Chemistry C","2021","125","46","25816","25824","10.1021/acs.jpcc.1c07131","","x-ray","0.7","Synchrotron","","0.0776","0.0571","","","0.1497","0.1637","","","","","","1.0632","","","","has coordinates","271110","2021-12-04","02:48:34",""
"1565531","6.6095","0.0001","22.9174","0.0005","8.3274","0.0002","90","","109.247","0.002","90","","1190.87","0.05","150","","150","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","tetramethylbenzidine tetrafluorotetracyanoquinodimethane","","- C28 H20 F4 N6 -","- C28 H20 F4 N6 -","- C56 H40 F8 N12 -","2","0.5","","Canossa, Stefano; Ferrari, Elena; Sippel, Pit; Fischer, Jonas K. H.; Pfattner, Raphael; Frison, Ruggero; Masino, Matteo; Mas-Torrent, Marta; Lunkenheimer, Peter; Rovira, Concepció; Girlando, Alberto","Tetramethylbenzidine–TetrafluoroTCNQ (TMB–TCNQF4): A Narrow-Gap Semiconducting Salt with Room-Temperature Relaxor Ferroelectric Behavior","The Journal of Physical Chemistry C","2021","125","46","25816","25824","10.1021/acs.jpcc.1c07131","","","0.7","synchrotron","","0.0698","0.0509","","","0.1394","0.153","","","","","","1.054","","","","has coordinates","271111","2021-12-04","02:48:56",""
"1565532","15.8872","0.0003","27.0504","0.0005","8.1864","0.0002","90","","101.837","0.002","90","","3443.33","0.13","298.86","0.1","298.86","0.1","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H36 Cl7 N4 O2 Sb -","- C20 H36 Cl7 N4 O2 Sb -","- C80 H144 Cl28 N16 O8 Sb4 -","4","0.5","","Li, Xianli; Peng, Chao; Xiao, Yonghong; Xue, Dongfeng; Luo, Binbin; Huang, Xiao-Chun","Guest-Induced Reversible Phase Transformation of Organic–Inorganic Phenylpiperazinium Antimony (III) Chlorides with Solvatochromic Photoluminescence","The Journal of Physical Chemistry C","2021","125","45","25112","25118","10.1021/acs.jpcc.1c07725","","x-ray","1.54184","CuKα","","0.0311","0.0294","","","0.0828","0.0836","","","","","","1.089","","","","has coordinates","271112","2021-12-04","02:49:19",""
"1565533","12.743","0.0001","28.0958","0.0003","8.4578","0.0001","90","","103.048","0.001","90","","2949.92","0.05","298.3","0.7","298.3","0.7","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C20 H32 Cl7 N4 Sb -","- C20 H32 Cl7 N4 Sb -","- C80 H128 Cl28 N16 Sb4 -","4","0.5","","Li, Xianli; Peng, Chao; Xiao, Yonghong; Xue, Dongfeng; Luo, Binbin; Huang, Xiao-Chun","Guest-Induced Reversible Phase Transformation of Organic–Inorganic Phenylpiperazinium Antimony (III) Chlorides with Solvatochromic Photoluminescence","The Journal of Physical Chemistry C","2021","125","45","25112","25118","10.1021/acs.jpcc.1c07725","","x-ray","1.54184","CuKα","","0.0655","0.0644","","","0.1766","0.177","","","","","","1.257","","","","has coordinates,has disorder","271113","2021-12-04","02:49:46",""
"1565896","14.2798","0.0008","10.3222","0.0006","7.3243","0.0004","90","","90","","90","","1079.59","0.11","100","2","100","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- Cl5 Cs2 H2 In O -","- Cl5 Cs2 H2 In O -","- Cl20 Cs8 H8 In4 O4 -","4","0.5","","Kshirsagar, Anuraj S.; Arfin, Habibul; Banerjee, Srijita; Mondal, Barnali; Nag, Angshuman","Colloidal Sb3±Doped Cs2InCl5·H2O Perovskite Nanocrystals with Temperature-Dependent Luminescence","The Journal of Physical Chemistry C","2021","125","50","27671","27677","10.1021/acs.jpcc.1c08720","","","0.71073","","","0.0255","0.0239","","","0.0845","0.0875","","","","","","0.79","","","","has coordinates","271776","2022-01-04","02:06:20",""
"1565897","11.7566","0.0005","7.5793","0.0003","22.5745","0.0008","90","","90","","90","","2011.54","0.14","100","2","100","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C13 H8 F N -","- C13 H8 F N -","- C104 H64 F8 N8 -","8","1","","Xie, Ning; Yu, Hanbo; Wang, Jiaxuan; Li, Zhiqiang; Wei, Jinbei; Wang, Yue","Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives","The Journal of Physical Chemistry C","2021","125","49","27489","27496","10.1021/acs.jpcc.1c09305","","","0.71073","MoKα","","0.0811","0.0501","","","0.1254","0.1533","","","","","","1.052","","","","has coordinates","271777","2022-01-04","02:06:44",""
"1565898","9.4587","0.0013","14.6067","0.0016","15.293","0.002","90","","98.149","0.005","90","","2091.6","0.5","159","2","159","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H8 Br N -","- C13 H8 Br N -","- C104 H64 Br8 N8 -","8","2","","Xie, Ning; Yu, Hanbo; Wang, Jiaxuan; Li, Zhiqiang; Wei, Jinbei; Wang, Yue","Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives","The Journal of Physical Chemistry C","2021","125","49","27489","27496","10.1021/acs.jpcc.1c09305","","","0.71073","MoKα","","0.0395","0.0356","","","0.076","0.0771","","","","","","1.347","","","","has coordinates,has disorder","271778","2022-01-04","02:07:10",""
"1565899","9.4825","0.0004","14.6148","0.0005","15.3482","0.0006","90","","98.097","0.002","90","","2105.82","0.14","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C13 H8 Br N -","- C13 H8 Br N -","- C104 H64 Br8 N8 -","8","2","","Xie, Ning; Yu, Hanbo; Wang, Jiaxuan; Li, Zhiqiang; Wei, Jinbei; Wang, Yue","Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives","The Journal of Physical Chemistry C","2021","125","49","27489","27496","10.1021/acs.jpcc.1c09305","","","0.71073","MoKα","","0.039","0.035","","","0.0877","0.0892","","","","","","1.187","","","","has coordinates","271779","2022-01-04","02:07:30",""
"1565900","3.7723","0.0002","11.1607","0.0006","12.1361","0.0007","90","","94.841","0.002","90","","509.13","0.05","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C13 H8 Cl N -","- C13 H8 Cl N -","- C26 H16 Cl2 N2 -","2","1","","Xie, Ning; Yu, Hanbo; Wang, Jiaxuan; Li, Zhiqiang; Wei, Jinbei; Wang, Yue","Phase- and Halogen-Dependent Room-Temperature Phosphorescence Properties of Biphenylnitrile Derivatives","The Journal of Physical Chemistry C","2021","125","49","27489","27496","10.1021/acs.jpcc.1c09305","","","0.71073","MoKα","","0.0678","0.0664","","","0.174","0.1752","","","","","","1.186","","","","has coordinates,has disorder","271781","2022-01-04","02:07:53",""
"1565901","14.0129","0.0005","21.0765","0.0008","15.0463","0.0006","90","","93.872","0.002","90","","4433.7","0.3","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C51 H40 Cd2 N9 O9 -","- C51 H40 Cd2 N9 O9 -","- C204 H160 Cd8 N36 O36 -","4","1","","Sarkar, Anupam; Mistry, Subhradeep; Natarajan, Srinivasan","Friedländer, Knoevenagel, and Michael Reactions Employing the Same MOF: Synthesis, Structure, and Heterogeneous Catalytic Studies of ([Zn(1,4-NDCA)(3-BPDB)0.5]·(DMF)(MeOH) and [Cd4(1,4-NDCA)4(3-BPDB)4]·2(DMF)","The Journal of Physical Chemistry C","2021","125","49","27230","27240","10.1021/acs.jpcc.1c08474","","","0.71073","MoKα","","0.0612","0.0447","","","0.1099","0.1202","","","","","","1.021","","","","has coordinates","271782","2022-01-04","02:08:29",""
"1565902","10.2597","0.0004","10.8766","0.0004","10.9289","0.0005","93.653","0.003","109.577","0.004","97.147","0.003","1132.87","0.09","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C18 H9 N2 O4 Zn -","- C18 H9 N2 O4 Zn -","- C36 H18 N4 O8 Zn2 -","2","1","","Sarkar, Anupam; Mistry, Subhradeep; Natarajan, Srinivasan","Friedländer, Knoevenagel, and Michael Reactions Employing the Same MOF: Synthesis, Structure, and Heterogeneous Catalytic Studies of ([Zn(1,4-NDCA)(3-BPDB)0.5]·(DMF)(MeOH) and [Cd4(1,4-NDCA)4(3-BPDB)4]·2(DMF)","The Journal of Physical Chemistry C","2021","125","49","27230","27240","10.1021/acs.jpcc.1c08474","","x-ray","0.71073","MoKα","","0.064","0.0618","","","0.1902","0.1924","","","","","","1.064","","","","has coordinates","271783","2022-01-04","02:09:02",""
"1566302","15.9081","0.001","10.1431","0.0006","23.4731","0.0017","90","","98.646","0.007","90","","3744.5","0.4","200","2","200","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","1,2-bis(3,6-di-tert-butyl-9H-fluoren-9-ylidene)ethene","","- C44 H48 -","- C44 H48 -","- C176 H192 -","4","1","","Hirao, Yasukazu; Ihara, Keiji; Ishibashi, Yukihide; Tiu, Elisha Gabrielle; Asahi, Tsuyoshi; Kubo, Takashi","Mechanism and Kinetics of Fluorescence Quenching of Fluorene-Endcapped Butatriene: A Microspectroscopic Study of the Discrete State Constructed in Microcrystals","The Journal of Physical Chemistry C","2022","126","2","1196","1203","10.1021/acs.jpcc.1c09163","","","0.71075","MoKα","","0.1283","0.0762","","","0.1529","0.1727","","","","","","1.043","","","","has coordinates,has disorder","272538","2022-02-04","01:42:25",""
"1566303","11.658","0.0009","5.99","0.0005","13.4368","0.0012","90","","100.125","0.007","90","","923.7","0.14","200","2","200","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","1,2-di(9H-fluoren-9-ylidene)ethene","","- C28 H16 -","- C28 H16 -","- C56 H32 -","2","0.5","","Hirao, Yasukazu; Ihara, Keiji; Ishibashi, Yukihide; Tiu, Elisha Gabrielle; Asahi, Tsuyoshi; Kubo, Takashi","Mechanism and Kinetics of Fluorescence Quenching of Fluorene-Endcapped Butatriene: A Microspectroscopic Study of the Discrete State Constructed in Microcrystals","The Journal of Physical Chemistry C","2022","126","2","1196","1203","10.1021/acs.jpcc.1c09163","","","0.71075","MoKα","","0.092","0.0462","","","0.0953","0.1095","","","","","","1.021","","","","has coordinates","272538","2022-02-04","01:42:26",""
"1566304","9.993","0.002","10.043","0.002","10.481","0.002","92.172","0.007","104.863","0.007","105.068","0.007","975.5","0.3","200","2","200","2","","","","","","","","2","P -1","-P 1","2","tetraphenylbutatriene","1,1,4,4-tetraphenylbuta-1,2,3-triene","","- C28 H20 -","- C28 H20 -","- C56 H40 -","2","1","","Hirao, Yasukazu; Ihara, Keiji; Ishibashi, Yukihide; Tiu, Elisha Gabrielle; Asahi, Tsuyoshi; Kubo, Takashi","Mechanism and Kinetics of Fluorescence Quenching of Fluorene-Endcapped Butatriene: A Microspectroscopic Study of the Discrete State Constructed in Microcrystals","The Journal of Physical Chemistry C","2022","126","2","1196","1203","10.1021/acs.jpcc.1c09163","","","0.71075","MoKα","","0.17","0.0808","","","0.2165","0.2772","","","","","","1.029","","","","has coordinates","272538","2022-02-04","01:42:26",""
"1566305","10.5476","0.0006","9.05","0.0004","11.9209","0.0004","90","","115.048","0.004","90","","1030.9","0.09","273.15","","273.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,4,6-Trinitro-3-Bromo Anisole (TNBA)","","- C7 H4 Br N3 O7 -","- C7 H4 Br N3 O7 -","- C28 H16 Br4 N12 O28 -","4","1","","Childs, Christian M.; Steele, Brad A.; Grivickas, Paulius; Zhang, Dongzhou; Crowhurst, Jonathan; Kuo, I-Feng W.; Bastea, Sorin; Clarke, Samantha M.","High-Pressure Investigation of 2,4,6-Trinitro-3-bromoanisole (TNBA): Structural Determination and Piezochromism","The Journal of Physical Chemistry C","2022","126","2","1176","1187","10.1021/acs.jpcc.1c08804","","","0.43409","synchrotron","","0.1014","0.071","","","0.2189","0.309","","","","","","1.2772","","","","has coordinates","272539","2022-02-04","01:43:03",""
"1566306","12.9783","0.0005","14.4105","0.0006","8.381","0.0004","90","","105.605","0.002","90","","1509.67","0.11","300","2","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H10 I4 N2 Pb -","- C6 H10 I4 N2 Pb -","- C24 H40 I16 N8 Pb4 -","4","1","","Jia, Qiang-Qiang; Luo, Qing-Feng; Ni, Hao-Fei; Su, Chang-Yuan; Fu, Da-Wei; Xie, Li-Yan; Lu, Hai-Feng","High-Sensitivity Organic–Inorganic Hybrid Materials with Reversible Thermochromic Property and Dielectric Switching","The Journal of Physical Chemistry C","2022","126","3","1552","1557","10.1021/acs.jpcc.1c10347","","","0.71073","MoKα","","0.0287","0.0258","","","0.0586","0.0614","","","","","","1.128","","","","has coordinates","272540","2022-02-04","01:43:25",""
"1566652","6.32849","0.00014","6.32849","0.00014","6.05472","0.00022","90","","90","","120","","210.003","0.01","","","","","","","","","","","","2","P 61 2 2","P 61 2 (0 0 5)","178","ice XVII","","","- D2 O -","- D2 O -","- D12 O6 -","6","0.5","","del Rosso, L.; Grazzi, F.; Celli, M.; Colognesi, D.; Garcia-Sakai, V.; Ulivi, L.","Refined structure of metastable ice XVII from neutron diffraction measurements","The Journal of Physical Chemistry C","2016","120","","26955","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273846","2022-03-20","08:55:39",""
"1566738","12.1514","0.0012","26.995","0.002","10.64","0.001","90","","99.479","0.003","90","","3442.6","0.5","300","2","300","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","10,10'-(7-methyl-2,4-diphenylquinoline-6,8-diyl)bis(10H-phenoxazine)","10,10'-(7-methyl-2,4-diphenylquinoline-6,8-diyl)bis(10H-phenoxazine)","","- C46 H31 N3 O2 -","- C46 H31 N3 O2 -","- C184 H124 N12 O8 -","4","1","","Dey, Suvendu; Hasan, Monirul; Shukla, Atul; Acharya, Nirmalya; Upadhyay, Manoj; Lo, Shih-Chun; Namdas, Ebinazar B.; Ray, Debdas","Thermally Activated Delayed Fluorescence and Room-Temperature Phosphorescence in Asymmetric Phenoxazine-Quinoline (D2–A) Conjugates and Dual Electroluminescence","The Journal of Physical Chemistry C","2022","126","12","5649","5657","10.1021/acs.jpcc.2c00512","","","0.71073","MoKα","","0.1476","0.0671","","","0.1729","0.2335","","","","","","1.025","","","","has coordinates","274291","2022-04-04","00:23:57",""