# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-01T16:33:08+02:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The journal of physical chemistry. B') AND volume = 114 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
"1502677","8.4016","0.0005","13.4207","0.0009","22.13","0.002","90","","90","","90","","2495.3","0.3","233","2","233","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H42 N2 O2 -","- C24 H42 N2 O2 -","- C96 H168 N8 O8 -","4","1","","Corvis, Yohann; Négrier, Philippe; Lazerges, Mathieu; Massip, Stéphane; Léger, Jean-Michel; Espeau, Philippe","Lidocaine/L-menthol binary system: cocrystallization versus solid-state immiscibility.","The journal of physical chemistry. B","2010","114","16","5420","5426","10.1021/jp101303j","","","1.5418","CuKα","","0.0705","0.0485","","","0.1151","0.1225","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502684","7.5854","0.0006","10.1921","0.0009","17.4297","0.0014","100.583","0.001","90.868","0.001","102.642","0.001","1290.32","0.18","243","2","243","2","","","","","","","","5","P -1","-P 1","2","H(C15H10O)2_AuCl4","Bis(9-Antraldehyde)hydrolium tetrachloricauric","","- C30 H21 Au Cl4 O2 -","- C30 H21 Au Cl4 O2 -","- C60 H42 Au2 Cl8 O4 -","2","1","","Hwang, In-Chul; Heo, Sung Woo; Singh, N. Jiten; Lee, Jung Woo; Chun, Young; Baek, Seung Bin; Jin, Kyeong Sik; Ree, Moonhor; Lee, Hee Cheon; Kim, Seung Bin; Kim, Kwang S.","Self-assembled thermally highly stable 1-dimensional proton arrays.","The journal of physical chemistry. B","2010","114","21","7216","7221","10.1021/jp101990f","","","0.71073","MoKα","","0.0517","0.0321","","","0.0734","0.0873","","","","","","0.987","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502685","24.538","0.003","28.186","0.003","18.9595","0.0019","90","","129.526","0.001","90","","10114.5","1.9","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C110 H76 Cl4 Cu F6 N4 P -","- C110 H76 Cl4 Cu F6 N4 P -","- C440 H304 Cl16 Cu4 F24 N16 P4 -","4","0.5","","Lockard, Jenny V.; Kabehie, Sanaz; Zink, Jeffrey I.; Smolentsev, Grigory; Soldatov, Alexander; Chen, Lin X.","Influence of ligand substitution on excited state structural dynamics in Cu(I) bisphenanthroline complexes.","The journal of physical chemistry. B","2010","114","45","14521","14527","10.1021/jp102278u","","","0.71073","MoKα","","0.0822","0.0574","","","0.1683","0.1807","","","","","","1.034","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502686","22.186","0.003","6.4852","0.0003","14.4065","0.0013","90","","122.621","0.015","90","","1745.8","0.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H16 F12 N4 P2 -","- C10 H16 F12 N4 P2 -","- C40 H64 F48 N16 P8 -","4","0.5","","Lee, Minjae; Niu, Zhenbin; Slebodnick, Carla; Gibson, Harry W.","Structure and properties of N,N-alkylene bis(N'-alkylimidazolium) salts.","The journal of physical chemistry. B","2010","114","21","7312","7319","10.1021/jp102370j","","x-ray","0.71073","MoKα","","0.0358","0.0288","","","0.0759","0.078","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502687","6.5214","0.0003","6.9156","0.0003","13.8874","0.0007","97.336","0.004","97.674","0.004","99.448","0.004","605.07","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H28 F12 N4 P2 -","- C16 H28 F12 N4 P2 -","- C16 H28 F12 N4 P2 -","1","0.5","","Lee, Minjae; Niu, Zhenbin; Slebodnick, Carla; Gibson, Harry W.","Structure and properties of N,N-alkylene bis(N'-alkylimidazolium) salts.","The journal of physical chemistry. B","2010","114","21","7312","7319","10.1021/jp102370j","","x-ray","0.71073","MoKα","","0.0961","0.0517","","","0.1129","0.1269","","","","","","0.989","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502692","13.8831","0.0003","17.7009","0.0003","18.0031","0.0003","97.4088","0.0007","106.035","0.0007","103.607","0.0007","4042.63","0.13","93.1","","93","2","","","","","","","","4","P -1","-P 1","2","","","","- C126 H66 N8 Zn -","- C111 H51 N5 Zn -","- C222 H102 N10 Zn2 -","2","1","","Yamada, Hiroko; Ohkubo, Kei; Kuzuhara, Daiki; Takahashi, Tetsuro; Sandanayaka, Atula S. D.; Okujima, Tetsuo; Ohara, Keishi; Ito, Osamu; Uno, Hidemitsu; Ono, Noboru; Fukuzumi, Shunichi","Synthesis, crystal structure, and photodynamics of π-expanded porphyrin-fullerene dyads synthesized by Diels-Alder reaction.","The journal of physical chemistry. B","2010","114","45","14717","14728","10.1021/jp102966x","","","1.54187","CuKα","","0.1061","0.0714","","","0.1614","0.1846","","","","","","1.002","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1502693","21.33","0.002","7.7725","0.0008","22.864","0.002","90","","100.666","0.002","90","","3725.1","0.6","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C27 H33 F6 N3 O13 P Ru3 -","- C27 H33 F6 N3 O13 P Ru3 -","- C108 H132 F24 N12 O52 P4 Ru12 -","4","1","","Goeltz, John C.; Benson, Eric E.; Kubiak, Clifford P.","Electronic structural effects in self-exchange reactions.","The journal of physical chemistry. B","2010","114","45","14729","14734","10.1021/jp103009b","","","0.71073","MoKα","","0.0613","0.0448","","","0.1002","0.1088","","","","","","1.068","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502694","14.657","0.006","18.3","0.008","17.958","0.008","90","","95.826","0.006","90","","4792","4","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C34 H35 Cl9 N2 O14 Ru3 -","- C34 H35 Cl9 N2 O14 Ru3 -","- C136 H140 Cl36 N8 O56 Ru12 -","4","1","","Goeltz, John C.; Benson, Eric E.; Kubiak, Clifford P.","Electronic structural effects in self-exchange reactions.","The journal of physical chemistry. B","2010","114","45","14729","14734","10.1021/jp103009b","","","0.71073","MoKα","","0.0529","0.0388","","","0.0866","0.0959","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502695","8.6041","0.0002","7.8833","0.0001","18.1199","0.0003","90","","101.13","0.0008","90","","1205.93","0.04","293","2","293","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C24 H36 O8 -","- C24 H36 O8 -","- C48 H72 O16 -","2","0.5","","Balomenou, Ioanna; Kaloudi-Chantzea, Antonia; Bokias, Georgios; Kallitsis, Joannis K.; Raptopoulou, Catherine P.; Terzis, Aris; Pistolis, George","Medium effect on the geometric isomerism of a centrosymmetrically disubstituted naphthalene derivative with flexible methoxytriethylene glycol chains.","The journal of physical chemistry. B","2010","114","24","8181","8190","10.1021/jp103095z","","","1.5418","CuKα","","0.0631","0.0579","","","0.1666","0.1718","","","","","","1.109","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502700","4.909","0.001","11.892","0.002","23.014","0.005","90","","90","","90","","1343.5","0.5","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Dilithium and thallium(I) propanoate","Dilithium and thallium(I) tripropanoate","","- C9 H15 Li2 O6 Tl -","- C9 H15 Li2 O6 Tl -","- C36 H60 Li8 O24 Tl4 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; da Silva, I.; Labrador, A.; Redondo, M. I.; García Pérez, M V; López-Andrés, S; Rodríguez Cheda, J A","Thermal and structural study of the crystal phases and mesophases in the lithium and thallium(i) propanoates and pentanoates binary systems: formation of mixed salts and stabilization of the ionic liquid crystal phase.","The journal of physical chemistry. B","2010","114","31","10075","10085","10.1021/jp1031702","","","0.9786","Synchrotron","","0.0558","0.052","","","0.128","0.1316","","","","","","1.114","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502701","7.302","0.0015","10.636","0.002","21.028","0.004","90","","90","","90","","1633.1","0.6","298","2","298","2","","","","","","","","4","P c a 21","P 2c -2ac","29","Thallium(I) propanoate","Thallium(I) propionoate","","- C3 H5 O2 Tl -","- C3 H5 O2 Tl -","- C36 H60 O24 Tl12 -","12","3","","Martínez Casado, F J; Ramos Riesco, M.; da Silva, I.; Labrador, A.; Redondo, M. I.; García Pérez, M V; López-Andrés, S; Rodríguez Cheda, J A","Thermal and structural study of the crystal phases and mesophases in the lithium and thallium(i) propanoates and pentanoates binary systems: formation of mixed salts and stabilization of the ionic liquid crystal phase.","The journal of physical chemistry. B","2010","114","31","10075","10085","10.1021/jp1031702","","","0.7513","Synchrotron","","0.0976","0.07","","","0.176","0.21","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502702","4.92085","0.00007","12.03031","0.00019","33.8289","0.0004","90","","91.3425","0.0012","90","","2002.1","0.05","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dilithium and thallium(I) propanoate","Dilithium and thallium(I) tripropanoate","","- C15 Li2 O6 Tl -","- C15 Li2 O6 Tl -","- C60 Li8 O24 Tl4 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; da Silva, I.; Labrador, A.; Redondo, M. I.; García Pérez, M V; López-Andrés, S; Rodríguez Cheda, J A","Thermal and structural study of the crystal phases and mesophases in the lithium and thallium(i) propanoates and pentanoates binary systems: formation of mixed salts and stabilization of the ionic liquid crystal phase.","The journal of physical chemistry. B","2010","114","31","10075","10085","10.1021/jp1031702","powder diffraction","","0.8266","Synchrotron","","","","","","","","","3.5258","1.0144","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502707","23.5711","0.0006","23.5711","0.0006","12.4361","0.0006","90","","90","","90","","6909.5","0.4","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H100 Cl N O32 -","- C20 H47 Cl0.621 N1.25 O41.597 -","- C80 H188 Cl2.484 N5 O166.388 -","4","0.5","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1167","0.1024","","","0.2853","0.2982","","","","","","1.061","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502708","23.5818","0.0006","23.5818","0.0006","12.4148","0.0007","90","","90","","90","","6903.9","0.5","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H100 Cl N O32 -","- C20 H46 Cl0.656 N1.25 O41.624 -","- C80 H184 Cl2.624 N5 O166.496 -","4","0.5","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1121","0.1003","","","0.2784","0.288","","","","","","1.084","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502709","23.5211","0.0007","23.5211","0.0007","12.488","0.0006","90","","90","","90","","6908.9","0.4","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H96 Cl N O30 -","- C16.3392 H36 Cl0.4928 N1.8 O33.144 -","- C81.696 H180 Cl2.464 N9 O165.72 -","5","0.625","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1602","0.1392","","","0.4385","0.4687","","","","","","2.052","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502710","23.488","0.004","23.488","0.004","12.529","0.002","90","","90","","90","","6912","2","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H96 Cl N O30 -","- C16 H36 Cl0.5776 N O32.9472 -","- C80 H180 Cl2.888 N5 O164.736 -","5","0.625","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1515","0.1313","","","0.3536","0.3719","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502715","35.166","0.002","8.308","0.005","22.479","0.001","90","","101.477","0.004","90","","6436","4","180","2","180","2","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C54 H70 Cl4 Cu2 N12 O23 -","- C54 H70 Cl4 Cu2 N12 O23 -","- C216 H280 Cl16 Cu8 N48 O92 -","4","1","","Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.","Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.","The journal of physical chemistry. B","2010","114","36","11942","11948","10.1021/jp105528y","","","0.897","synchrotron","","0.1213","0.1077","","","0.3123","0.3342","","","","","","1.208","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502716","8.0644","0.0003","19.3905","0.0006","12.439","0.0004","90","","99.56","0.001","90","","1918.11","0.11","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H38 Cl4 Cu2 N6 O12 -","- C32 H38 Cl4 Cu2 N6 O12 -","- C64 H76 Cl8 Cu4 N12 O24 -","2","0.5","","Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.","Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.","The journal of physical chemistry. B","2010","114","36","11942","11948","10.1021/jp105528y","","","0.71073","MoKα","","0.0783","0.0556","","","0.1128","0.1189","","","","","","1.127","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502717","7.9762","0.0003","19.5479","0.0007","26.4798","0.0009","90","","93.901","0.001","90","","4119.1","0.3","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C33 H42 Cl4 Cu2 N6 O13 -","- C33 H42 Cl4 Cu2 N6 O13 -","- C132 H168 Cl16 Cu8 N24 O52 -","4","1","","Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.","Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.","The journal of physical chemistry. B","2010","114","36","11942","11948","10.1021/jp105528y","","","0.71073","MoKα","","0.0897","0.0438","","","0.0923","0.1065","","","","","","1.02","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502718","15.419","0.004","15.464","0.005","15.612","0.004","102.72","0.014","102.012","0.012","104.309","0.015","3380.1","1.7","200","1","200","1","","","","","","","","3","P 1","P 1","1","","","","- C98.7 H140 O96.95 -","- C98.69 H140 O96.96 -","- C98.69 H140 O96.96 -","1","1","","Guerrero-Martínez, Andrés; Avila, David; Martínez-Casado, Francisco J; Ripmeester, John A.; Enright, Gary D.; De Cola, Luisa; Tardajos, Gloria","Solid crystal network of self-assembled cyclodextrin and nonionic surfactant pseudorotaxanes.","The journal of physical chemistry. B","2010","114","35","11489","11495","10.1021/jp105808j","","","0.71073","MoKα","","0.1466","0.0849","","","0.1986","0.2506","","","","","","1.051","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1502731","9.2829","0.0005","6.2367","0.0002","31.336","0.003","90","","95.449","0.007","90","","1806","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Theophyllinium salicylic-5-sulfonate dihydrate salt","","- C14 H18 N4 O10 S -","- C14 H18 N4 O10 S -","- C56 H72 N16 O40 S4 -","4","1","","Stevens, Joanna S.; Byard, Stephen J.; Muryn, Christopher A.; Schroeder, Sven L. M.","Identification of protonation state by XPS, solid-state NMR, and DFT: characterization of the nature of a new theophylline complex by experimental and computational methods.","The journal of physical chemistry. B","2010","114","44","13961","13969","10.1021/jp106465u","","","0.71073","MoKα","","0.0669","0.0525","","","0.1224","0.1276","","","","","","1.161","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502747","7.0295","0.0001","8.7268","0.0001","12.5523","0.0002","73.754","0.001","81.99","0.001","78.751","0.001","722.127","0.018","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H15 N3 O4 -","- C15 H15 N3 O4 -","- C30 H30 N6 O8 -","2","1","","Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.","The journal of physical chemistry. B","2010","114","1","321","329","10.1021/jp907521j","","","1.54178","CuKα","","0.0447","0.0433","","","0.1206","0.1221","","","","","","1.054","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502748","12.7765","0.0007","18.7383","0.0009","6.5565","0.0004","90","","99.574","0.002","90","","1547.83","0.15","223","2","223","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H17 N3 O2 -","- C18 H17 N3 O2 -","- C72 H68 N12 O8 -","4","1","","Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.","The journal of physical chemistry. B","2010","114","1","321","329","10.1021/jp907521j","","","1.54178","CuKα","","0.0574","0.0555","","","0.1393","0.1401","","","","","","1.037","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502749","13.345","0.001","14.802","0.001","10.621","0.001","90","","101.17","0.01","90","","2058.3","0.3","223","2","223","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 N2 O3 -","- C24 H22 N2 O3 -","- C96 H88 N8 O12 -","4","1","","Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.","The journal of physical chemistry. B","2010","114","1","321","329","10.1021/jp907521j","","","1.54178","CuKα","","0.0412","0.0389","","","0.1033","0.1055","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502750","21.027","0.006","5.4802","0.0011","23.594","0.006","90","","111.274","0.008","90","","2533.5","1.1","223","2","223","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H14 F6 N2 O7 S6 -","- C18 H14 F6 N2 O7 S6 -","- C72 H56 F24 N8 O28 S24 -","4","0.5","","Zhu, Qin-Yu; Huo, Li-Bin; Qin, Yu-Rong; Zhang, Ya-Ping; Lu, Zhe-Jun; Wang, Jin-Po; Dai, Jie","Triadic intramolecular charge transfer compound of tetrathiafulvalene exhibiting multicolor solvatochromism.","The journal of physical chemistry. B","2010","114","1","361","367","10.1021/jp908399r","","","0.71075","MoKα","","0.1108","0.081","","","0.1816","0.204","","","","","","1.019","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1502754","13.223","0.009","4.161","0.003","19.785","0.014","90","","96.339","0.01","90","","1081.9","1.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,6-diiodothieno[3,3-b:2',3'-d]thiophene","","- C8 H2 I2 S3 -","- C8 H2 I2 S3 -","- C32 H8 I8 S12 -","4","1","","Sánchez-Carrera, Roel S; Odom, Susan A.; Kinnibrugh, Tiffany L.; Sajoto, Tissa; Kim, Eung-Gun; Timofeeva, Tatiana V.; Barlow, Stephen; Coropceanu, Veaceslav; Marder, Seth R.; Brédas, Jean-Luc","Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene molecule and crystal: a joint experimental and theoretical study.","The journal of physical chemistry. B","2010","114","2","749","755","10.1021/jp909164w","","","0.71073","MoKα","","0.0939","0.0635","","","0.1397","0.1521","","","","","","1.052","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502755","8.7992","0.0001","8.8626","0.0001","13.2711","0.0002","101.683","0.001","91.357","0.001","111.848","0.001","935.09","0.02","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H14 N4 O2 -","- C22 H14 N4 O2 -","- C44 H28 N8 O4 -","2","1","","Yang, Chih-Chiang; Hsu, Chia-Jung; Chou, Pi-Tai; Cheng, Hsu Chun; Su, Yuhlong Oliver; Leung, Man-kit","Excited state luminescence of multi-(5-phenyl-1,3,4-oxadiazo-2-yl)benzenes in an electron-donating matrix: exciplex or electroplex?","The journal of physical chemistry. B","2010","114","2","756","768","10.1021/jp9093063","","","0.71073","MoKα","","0.0655","0.0427","","","0.1073","0.124","","","","","","1.076","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502756","5.404","0.0001","16.068","0.0003","20.4562","0.0004","90","","90","","90","","1776.24","0.06","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H14 N4 O2 -","- C22 H14 N4 O2 -","- C88 H56 N16 O8 -","4","1","","Yang, Chih-Chiang; Hsu, Chia-Jung; Chou, Pi-Tai; Cheng, Hsu Chun; Su, Yuhlong Oliver; Leung, Man-kit","Excited state luminescence of multi-(5-phenyl-1,3,4-oxadiazo-2-yl)benzenes in an electron-donating matrix: exciplex or electroplex?","The journal of physical chemistry. B","2010","114","2","756","768","10.1021/jp9093063","","","0.71073","MoKα","","0.073","0.0518","","","0.1328","0.152","","","","","","1.119","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502759","16.5638","0.0003","7.514","0.0001","20.8421","0.0004","90","","99.4965","0.0013","90","","2558.47","0.08","93.1","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 O2 S -","- C15 H12 O2 S -","- C120 H96 O16 S8 -","8","2","","Usman, Anwar; Asahi, Tsuyoshi; Sugiyama, Teruki; Masuhara, Hiroshi; Tohnai, Norimitsu; Miyata, Mikiji","Photochemical reaction of p-hydroxycinnamic-thiophenyl ester in the microcrystalline state.","The journal of physical chemistry. B","2010","114","45","14233","14240","10.1021/jp909850r","","","1.54187","CuKα","","","0.0651","","","","0.1915","","","","","","1.015","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502763","8.239","0.0006","11.075","0.0008","13.52","0.0008","103.205","0.004","106.017","0.002","105.297","0.006","1081.7","0.14","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H23 Cl2 N3 O3 -","- C22 H21 Cl2 N3 O3 -","- C44 H42 Cl4 N6 O6 -","2","1","","Das, Amrita; Jana, Atish Dipankar; Seth, Saikat Kumar; Dey, Biswajit; Choudhury, Somnath Ray; Kar, Tanusree; Mukhopadhyay, Subrata; Singh, N. Jiten; Hwang, In-Chul; Kim, Kwang S.","Intriguing pi(+)-pi Interaction in crystal packing.","The journal of physical chemistry. B","2010","114","12","4166","4170","10.1021/jp910129u","","","0.71073","MoKα","","0.0579","0.0537","","","0.1605","0.1649","","","","","","1.103","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502764","8.2416","0.001","11.2464","0.0014","13.9496","0.0019","104.279","0.008","106.169","0.01","105.466","0.011","1122.6","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H23 Br2 N3 O3 -","- C22 H23 Br2 N3 O3 -","- C44 H46 Br4 N6 O6 -","2","1","","Das, Amrita; Jana, Atish Dipankar; Seth, Saikat Kumar; Dey, Biswajit; Choudhury, Somnath Ray; Kar, Tanusree; Mukhopadhyay, Subrata; Singh, N. Jiten; Hwang, In-Chul; Kim, Kwang S.","Intriguing pi(+)-pi Interaction in crystal packing.","The journal of physical chemistry. B","2010","114","12","4166","4170","10.1021/jp910129u","","","0.71073","MoKα","","0.0771","0.0496","","","0.1156","0.1261","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502765","16.698","0.003","10.5516","0.0019","16.706","0.003","90","","98.437","0.002","90","","2911.6","0.9","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C40 H28 O2 -","- C40 H28 O2 -","- C160 H112 O8 -","4","0.5","","Wang, Weizhi; Lin, Tingting; Wang, Min; Liu, Tian-Xi; Ren, Lulu; Chen, Dan; Huang, Shu","Aggregation emission properties of oligomers based on tetraphenylethylene.","The journal of physical chemistry. B","2010","114","18","5983","5988","10.1021/jp911311j","","","0.71073","MoKα","","0.0527","0.0381","","","0.0939","0.1029","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502766","10.9819","0.0004","12.2293","0.0004","15.9624","0.0007","78.216","0.002","85.799","0.002","72.961","0.002","2006.26","0.13","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C54 H36 O4 -","- C54 H36 O4 -","- C108 H72 O8 -","2","1","","Wang, Weizhi; Lin, Tingting; Wang, Min; Liu, Tian-Xi; Ren, Lulu; Chen, Dan; Huang, Shu","Aggregation emission properties of oligomers based on tetraphenylethylene.","The journal of physical chemistry. B","2010","114","18","5983","5988","10.1021/jp911311j","","","0.71073","MoKα","","0.0791","0.0481","","","0.1139","0.1292","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502768","7.146","0.0009","11.1812","0.0014","11.602","0.0014","88.373","0.002","81.837","0.002","74.342","0.002","883.52","0.19","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H36 Cl2 Mg N8 O18 -","- C26 H36 Cl2 Mg N8 O18 -","- C26 H36 Cl2 Mg N8 O18 -","1","0.5","","Das, Amrita; Choudhury, Somnath Ray; Dey, Biswajit; Yalamanchili, Sampath Kumar; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata; Estarellas, Carolina; Frontera, Antonio","Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.","The journal of physical chemistry. B","2010","114","15","4998","5009","10.1021/jp911884x","","","0.71073","MoKα","","0.0487","0.0443","","","0.1079","0.1109","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502769","7.534","0.003","9.052","0.004","10.428","0.004","93.37","0.008","93.118","0.008","112.237","0.007","654.9","0.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H34 Mg N4 O14 -","- C18 H34 Mg N4 O14 -","- C18 H34 Mg N4 O14 -","1","0.5","","Das, Amrita; Choudhury, Somnath Ray; Dey, Biswajit; Yalamanchili, Sampath Kumar; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata; Estarellas, Carolina; Frontera, Antonio","Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.","The journal of physical chemistry. B","2010","114","15","4998","5009","10.1021/jp911884x","","","0.71073","MoKα","","0.072","0.0529","","","0.1298","0.1388","","","","","","1.002","","","","has coordinates","176432","2020-10-21","18:00:00",""