# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T12:18:46+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, Nanomaterials and interfaces') 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
"1517738","15.291","0.0014","15.0222","0.0014","32.525","0.003","90","","90","","90","","7471.1","1.2","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","Z3","","","- C44 H50 N4 Zn -","- C44 H50 N4 Zn -","- C352 H400 N32 Zn8 -","8","1","","Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E.","Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins.","The journal of physical chemistry. C, Nanomaterials and interfaces","2014","118","38","21834","21845","10.1021/jp506855t","","","0.71073","MoKα","","0.0546","0.0368","","","0.0851","0.095","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517739","14.1571","0.0008","12.7265","0.0007","25.3289","0.0014","90","","90.301","0.001","90","","4563.5","0.4","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","ZIPYMe2Et","","","- C52 H66 N4 Zn -","- C52 H66 N4 Zn -","- C208 H264 N16 Zn4 -","4","1","","Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E.","Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins.","The journal of physical chemistry. C, Nanomaterials and interfaces","2014","118","38","21834","21845","10.1021/jp506855t","","","0.71073","MoKα","","0.0631","0.0408","","","0.1011","0.1122","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517740","13.958","0.003","15.459","0.003","16.517","0.003","66.687","0.002","74.418","0.002","78.087","0.003","3132.5","1.1","100","2","100","2","","","","","","","","6","P -1","-P 1","2","Z5","","","- C31.5 H41 Cl N2 O2 Zn -","- C31.5 H41 Cl N2 O2 Zn -","- C126 H164 Cl4 N8 O8 Zn4 -","4","2","","Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E.","Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins.","The journal of physical chemistry. C, Nanomaterials and interfaces","2014","118","38","21834","21845","10.1021/jp506855t","","","0.71073","MoKα","","0.0933","0.0665","","","0.1458","0.1717","","","","","","1.133","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1517741","13.858","0.0005","17.1278","0.0006","14.581","0.0007","90","","116.754","0.001","90","","3090.4","0.2","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","ZnmesDPMe2tBu","","","- C33 H44 N2 O2 Zn -","- C33 H44 N2 O2 Zn -","- C132 H176 N8 O8 Zn4 -","4","0.5","","Trinh, Cong; Kirlikovali, Kent; Das, Saptaparna; Ener, Maraia E.; Gray, Harry B.; Djurovich, Peter; Bradforth, Stephen E.; Thompson, Mark E.","Symmetry-Breaking Charge Transfer of Visible Light Absorbing Systems: Zinc Dipyrrins.","The journal of physical chemistry. C, Nanomaterials and interfaces","2014","118","38","21834","21845","10.1021/jp506855t","","","0.71073","MoKα","","0.0437","0.0318","","","0.0753","0.0801","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"4002851","27.3847","0.001","5.01906","0.00016","17.1935","0.0006","90","","97.3103","0.002","90","","2343.96","0.14","","","","","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C25 H22 Cl N3 O5 -","- C25 H22 Cl N3 O5 -","- C100 H88 Cl4 N12 O20 -","4","1","","Dmytro V. Dudenko; P. Andrew Williams; Colan E. Hughes; Oleg N. Antzutkin; Sitaram P. Velaga; Steven P. Brown; Kenneth D. M. Harris","Exploiting the Synergy of Powder X-ray Diffraction and Solid-State NMR Spectroscopy in Structure Determination of Organic Molecular Solids","The Journal of Physical Chemistry. C, Nanomaterials and Interfaces","2013","13","","12258","12265","10.1021/jp4041106","powder diffraction","","","","","","","","","","","","","1.33","","","","","","","has coordinates","201403","2020-10-21","18:00:00",""
"4003407","10.8305","0.0009","19.5979","0.0016","22.3531","0.0018","90","","102.385","0.003","90","","4634.1","0.7","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(3-bromocarbazole-9-yl)-1,3,5-trikis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate","","- C60 H37 Br N8 -","- C60 H37 Br N8 -","- C240 H148 Br4 N32 -","4","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.71073","MoKα","","0.0992","0.0818","","","0.1753","0.1813","","","","","","1.281","","","","has coordinates,has disorder","236603","2020-10-21","18:00:00",""
"4003408","13.2748","0.0005","23.4797","0.0009","17.4296","0.0006","90","","100.334","0.0015","90","","5344.5","0.3","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, tetrahydrofuran solvate","","- C68 H56 N6 O3 -","- C68 H56 N6 O3 -","- C272 H224 N24 O12 -","4","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.71073","MoKα","","0.0677","0.0475","","","0.111","0.1225","","","","","","1.028","","","","has coordinates,has disorder","236605","2020-10-21","18:00:00",""
"4003409","11.782","0.0005","17.9094","0.0007","20.0156","0.0008","98.415","0.0018","100.812","0.0019","102.134","0.0017","3979.2","0.3","100","","100","2","","","","","","","","3","P -1","-P 1","2","","1,2,3,5-tetrakis(3,6-tertbutylcarbazol-9-yl)-4,6-dicyanobenzene, hexane solvate","","- C94 H110 N6 -","- C88 H96 N6 -","- C176 H192 N12 -","2","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.6889","synchrotron","","0.0947","0.08","","","0.2155","0.2339","","","","","","1.113","","","","has coordinates,has disorder","236607","2020-10-21","18:00:00",""
"4003410","17.1156","0.001","10.1624","0.0006","22.57","0.0013","90","","93.262","0.002","90","","3919.4","0.4","120","","120","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","2,3,5,6-tetrakis(carbazol-9-yl)-1,4-dicyanobenzene","","- C56 H32 N6 -","- C56 H32 N6 -","- C224 H128 N24 -","4","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.71073","MoKα","","0.0701","0.0443","","","0.0961","0.1066","","","","","","1.03","","","","has coordinates","236609","2020-10-21","18:00:00",""
"4003411","13.6522","0.001","16.8556","0.0012","22.942","0.002","90","","90","","90","","5279.3","0.7","120","","120","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","'1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, chloroform solvate","","- C59 H35 Cl9 N6 -","- C59 H35 Cl9 N6 -","- C236 H140 Cl36 N24 -","4","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.71073","MoKα","","0.0555","0.0464","","","0.118","0.1241","","","","","","1.032","","","","has coordinates,has disorder","236611","2020-10-21","18:00:00",""
"4003412","11.2959","0.0005","11.6028","0.0005","15.7669","0.0007","102.481","0.0016","96.643","0.0016","116.453","0.0015","1752.48","0.14","120","","120","","","","","","","","","3","P -1","-P 1","2","","","","- C88 H96 N6 -","- C88 H96 N6 -","- C88 H96 N6 -","1","0.5","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.71073","MoKα","","0.081","0.0506","","","0.1174","0.1298","","","","","","1.022","","","","has coordinates,has disorder","236613","2020-10-21","18:00:00",""
"4003413","13.501","0.0005","23.489","0.0009","17.2129","0.0007","90","","101.522","0.0014","90","","5348.6","0.4","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,3,5,6-tetrakis(carbazol-9-yl)-1,4-dicyanobenzene, acetone solvate","","- C66.5 H53 N6 O3.5 -","- C66.5 H53 N6 O3.5 -","- C266 H212 N24 O14 -","4","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","","0.71073","MoKα","","0.0757","0.0575","","","0.1503","0.1636","","","","","","1.04","","","","has coordinates,has disorder","236614","2020-10-21","18:00:00",""
"4003414","13.0766","0.0012","13.5258","0.0013","15.2752","0.0013","80.949","0.004","66.259","0.003","71.062","0.004","2338.1","0.4","120","2","120","","","","","","","","","5","P -1","-P 1","2","","1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, mixed solvate","","- C60.4 H41.2 Cl1.6 N6 O0.8 -","- C60 H39 Cl1.6 N6 O0.8 -","- C120 H78 Cl3.2 N12 O1.6 -","2","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.71073","MoKα","","0.0705","0.0479","","","0.1223","0.1323","","","","","","1.042","","","","has coordinates,has disorder","236617","2020-10-21","18:00:00",""
"4003415","10.9331","0.0003","19.6323","0.0006","22.4761","0.0006","90","","102.34","0.0015","90","","4712.9","0.2","200","","200","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2-(3-bromocarbazole-9-yl)-1,3,5-trikis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate","","- C60 H37 Br N8 -","- C60 H37 Br N8 -","- C240 H148 Br4 N32 -","4","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","","1.54178","CuKα","","0.1053","0.0797","","","0.1871","0.1999","","","","","","1.117","","","","has coordinates,has disorder","236618","2020-10-21","18:00:00",""
"4003416","70.128","0.003","21.4702","0.0008","18.5758","0.0007","90","","94.086","0.002","90","","27897.8","1.9","120","2","120","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene, acetonitrile solvate","","- C59.6 H37.4 N7.8 -","- C58.719 H35.9 N7.30233 -","- C1409.26 H861.6 N175.256 -","24","3","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","1.54184","CuKα","","0.2128","0.0829","","","0.1744","0.227","","","","","","0.998","","","","has coordinates,has disorder","236620","2020-10-21","18:00:00",""
"4003417","8.9077","0.0006","19.4451","0.0013","23.7968","0.0015","78.143","0.003","84.235","0.003","89.989","0.003","4012.6","0.5","120","","120","","","","","","","","","3","P -1","-P 1","2","","1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene","","- C56 H32 N6 -","- C56 H32 N6 -","- C224 H128 N24 -","4","2","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","0.71073","MoKα","","0.1473","0.0785","","","0.1865","0.2238","","","","","","1.012","","","","has coordinates","236623","2020-10-21","18:00:00",""
"4003418","11.9194","0.0004","18.1784","0.0006","20.0895","0.0007","97.775","0.002","99.395","0.002","101.293","0.002","4148","0.2","120","2","120","2","","","","","","","","3","P -1","-P 1","2","","1,2,3,5-tetrakis(3,6-tertbutylcarbazol-9-yl)-4,6-dicyanobenzene, cyclohexane disolvate","","- C100 H120 N6 -","- C88 H96 N6 -","- C176 H192 N12 -","2","1","","Etherington, Marc K.; Kukhta, Nadzeya A.; Higginbotham, Heather F.; Danos, Andrew; Bismillah, Aisha N.; Graves, David R.; McGonigal, Paul R.; Haase, Nils; Morherr, Antonia; Batsanov, Andrei S.; Pflumm, Christof; Bhalla, Vandana; Bryce, Martin R.; Monkman, Andrew P.","Persistent Dimer Emission in Thermally Activated Delayed Fluorescence Materials.","The journal of physical chemistry. C, Nanomaterials and interfaces","2019","123","17","11109","11117","10.1021/acs.jpcc.9b01458","","x-ray","1.54184","CuKα","","0.1186","0.069","","","0.1688","0.1994","","","","","","1.047","","","","has coordinates,has disorder","236626","2020-10-21","18:00:00",""