# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-11T00:43:55+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 volume = 118 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
"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",""
"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",""
"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",""
"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",""