# Search results of SQL query from the Crystallography Open Database # Date and time performed: 2026-07-28T19:34:12+02:00 # Query: # SELECT data.* # FROM # data JOIN jaltnames # ON altname = journal # WHERE # (status is null or status != 'retracted') and # (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The Journal of Physical Chemistry C') AND volume = 122 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 "1554102","9.0071","0.0016","15.226","0.003","15.753","0.003","90","","90","","90","","2160.4","0.7","100","2","100","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C26 H26 O4 -","- C26 H26 O4 -","- C104 H104 O16 -","4","0.5","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","0.71073","MoKα","","0.0841","0.0521","","","0.1361","0.1559","","","","","","1.005","","","","has coordinates","236575","2020-10-21","18:00:00","" "1554103","8.0069","0.0008","15.6265","0.0016","17.2565","0.0018","90","","95.002","0.002","90","","2150.9","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C48 H44 Cl6 O4 Sb -","- C48 H44 Cl6 O4 Sb -","- C96 H88 Cl12 O8 Sb2 -","2","0.5","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","0.71073","MoKα","","0.0729","0.0415","","","0.0851","0.0965","","","","","","1.015","","","","has coordinates","236576","2020-10-21","18:00:00","" "1554104","24.449","0.004","15.41","0.002","26.186","0.004","90","","110.194","0.002","90","","9259","2","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C26.77 H27.55 Cl7.55 O4 Sb -","- C26.774 H27.548 Cl7.548 O4 Sb -","- C321.288 H330.576 Cl90.576 O48 Sb12 -","12","3","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","0.71073","MoKα","","0.1848","0.0724","","","0.1442","0.1879","","","","","","1.016","","","","has coordinates,has disorder","236577","2020-10-21","18:00:00","" "1554105","15.3874","0.0003","12.9063","0.0003","8.8","0.0002","90","","92.315","0.001","90","","1746.2","0.07","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 O2 -","- C24 H22 O2 -","- C96 H88 O8 -","4","1","","Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra","Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations","The Journal of Physical Chemistry C","2018","122","17","9339","","10.1021/acs.jpcc.8b02184","","","1.54178","CuKα","","0.0363","0.0347","","","0.0972","0.0988","","","","","","0.997","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554106","17.9035","0.0007","4.6373","0.0002","17.9058","0.0007","90","","92.1361","0.0014","90","","1485.58","0.1","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C38 H46 N2 -","- C38 H46 N2 -","- C76 H92 N4 -","2","0.5","","Más-Montoya, Miriam; Georgakopoulos, Stamatis; Cerón-Carrasco, José Pedro; Pérez, José; Tárraga, Alberto; Curiel, David","Structure–Property Correlation behind the High Mobility of Carbazolocarbazole","The Journal of Physical Chemistry C","2018","122","22","11736","","10.1021/acs.jpcc.8b03878","","","0.71073","MoKα","","0.0553","0.0411","","","0.0974","0.1049","","","","","","1.031","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554107","7.2423","0.0002","13.4771","0.0003","16.3116","0.0005","110.15","0.002","97.962","0.002","101.905","0.002","1423.93","0.07","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C60 H62 Cl8 O8 -","- C60 H62 Cl8 O8 -","- C60 H62 Cl8 O8 -","1","0.5","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0364","0.0337","","","0.0888","0.0908","","","","","","1.009","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31","" "1554108","9.8693","0.0005","13.3894","0.0006","14.5898","0.0007","102.43","0.003","95.186","0.002","106.663","0.003","1779.7","0.15","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C62 H66 Cl18 O8 Sb -","- C62 H66 Cl18 O8 Sb -","- C62 H66 Cl18 O8 Sb -","1","0.5","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0613","0.0532","","","0.1389","0.1452","","","","","","1.004","","","","has coordinates,has disorder","236584","2020-10-21","18:00:00","" "1554109","31.8593","0.0016","8.0078","0.0004","51.818","0.003","90","","97.15","0.003","90","","13117.2","1.2","120","2","120","2","","","","","","","","2","C 1 2 1","C 2y","5","","","","- C48 H38 -","- C48 H38 -","- C768 H608 -","16","4","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0656","0.0562","","","0.1378","0.144","","","","","","1.024","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554110","9.8602","0.0003","10.0886","0.0002","14.1215","0.0003","71.273","0.001","74.028","0.001","61.981","0.001","1161.38","0.05","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C50 H42 Cl10 Sb -","- C50 H42 Cl10 Sb -","- C50 H42 Cl10 Sb -","1","0.5","","Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra","Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis","The Journal of Physical Chemistry C","2018","122","43","24527","","10.1021/acs.jpcc.8b06068","","","1.54178","CuKα","","0.0251","0.0242","","","0.0636","0.0643","","","","","","1.003","","","","has coordinates","236588","2020-10-21","18:00:00","" "1554111","11.7088","0.0013","5.4866","0.0006","12.494","0.0015","90","","100.697","0.012","90","","788.69","0.16","293.15","","293.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-O form (I)","","","- C6 H7 N3 O S -","- C6 H7 N3 O S -","- C24 H28 N12 O4 S4 -","4","1","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.0741","0.0484","","","0.1311","0.1466","","","","","","1.047","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554112","11.708","0.003","5.4645","0.0009","12.461","0.003","90","","100.72","0.02","90","","783.3","0.3","293.15","","293.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","2-O form (II)","","","- C6 H7 N3 O S -","- C6 H7 N3 O S -","- C24 H28 N12 O4 S4 -","4","1","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.2077","0.1109","","","0.2498","0.3211","","","","","","1.027","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554113","13.571","0.002","5.8222","0.001","21.393","0.004","90","","96.499","0.002","90","","1679.5","0.5","296","2","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-H form (I)","","","- C6 H7 N3 S2 -","- C6 H7 N3 S2 -","- C48 H56 N24 S16 -","8","2","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.096","0.0471","","","0.0909","0.1092","","","","","","1.007","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554114","13.676","0.005","5.846","0.002","21.421","0.008","90","","95.877","0.005","90","","1703.6","1.1","296.15","","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-H form (II)","","","- C6 H7 N3 S2 -","- C6 H7 N3 S2 -","- C48 H56 N24 S16 -","8","2","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.1528","0.076","","","0.2121","0.2576","","","","","","1.04","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554115","13.5702","0.0019","5.8215","0.0008","21.396","0.003","90","","96.44","0.002","90","","1679.6","0.4","296.15","","296.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","1-H form (III)","","","- C6 H7 N3 S2 -","- C6 H7 N3 S2 -","- C48 H56 N24 S16 -","8","2","","Ding, Sheng; Lin, He; Yu, Yuming; Liu, Lang; Deng, Caiming; Zhao, Jianzhang; Jia, Dianzeng","Molecular Orbital Delocalization/Localization-Induced Crystal-to-Crystal Photochromism of Schiff Bases without ortho-Hydroxyl Groups","The Journal of Physical Chemistry C","2018","122","43","24933","","10.1021/acs.jpcc.8b07408","","","0.71073","MoKα","","0.0655","0.0395","","","0.086","0.0976","","","","","","1.049","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554116","8.283","0.002","12.815","0.004","16.686","0.004","67.954","0.007","78.039","0.006","84.714","0.007","1605.8","0.7","123","2","123","2","","","","","","","","4","P -1","-P 1","2","","","","- C34 H17 N5 S2 -","- C34 H17 N5 S2 -","- C68 H34 N10 S4 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.09","0.0745","","","0.2183","0.2263","","","","","","1.086","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554117","10.649","0.01","11.826","0.011","17.306","0.016","109.939","0.014","100.431","0.015","92.727","0.014","2001","3","291","2","291","2","","","","","","","","5","P -1","-P 1","2","","","","- C45 H27 Cl3 N4 S -","- C45 H27 Cl3 N4 S -","- C90 H54 Cl6 N8 S2 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.1322","0.0651","","","0.1668","0.1956","","","","","","0.904","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554118","10.498","0.004","11.83","0.004","18.204","0.006","105.686","0.006","91.636","0.007","93.649","0.006","2169.7","1.3","291","2","291","2","","","","","","","","4","P -1","-P 1","2","","","","- C44 H26 N4 S -","- C44 H26 N4 S -","- C88 H52 N8 S2 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.2039","0.0925","","","0.1893","0.2149","","","","","","0.972","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554119","8.248","0.003","12.91","0.004","16.731","0.005","112.308","0.005","97.811","0.004","94.47","0.005","1616.5","0.9","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C34 H17 N5 S2 -","- C34 H17 N5 S2 -","- C68 H34 N10 S4 -","2","1","","Peng, Yu-Xin; Gan, Yi-Tao; Shi, Rong-Guang; Huang, Wei; Tao, Tao","Construction of a Layered Hydrogen-Bonded Organic Framework Showing High-Contrast Mechanoresponsive Luminescence Turn-On","The Journal of Physical Chemistry C","2018","122","51","29488","","10.1021/acs.jpcc.8b10118","","","0.71073","MoKα","","0.1047","0.0685","","","0.1934","0.2143","","","","","","0.982","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554120","12.9552","0.0004","12.9939","0.0004","20.0294","0.0007","90","","90","","90","","3371.72","0.19","120","","120","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C43 H36 N2 O2 S -","- C43 H36 N2 O2 S -","- C172 H144 N8 O8 S4 -","4","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.0352","0.0296","","","0.0692","0.0712","","","","","","1.046","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31","" "1554121","13.3299","0.0007","18.653","0.001","12.4216","0.0007","90","","105.127","0.0019","90","","2981.5","0.3","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,7-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C39 H32 N2 O2 S -","- C39 H32 N2 O2 S -","- C156 H128 N8 O8 S4 -","4","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.056","0.0394","","","0.0886","0.0973","","","","","","1.023","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554122","12.4874","0.0006","13.7988","0.0007","18.8029","0.0009","76.4901","0.0019","75.159","0.0018","83.1146","0.0019","3039","0.3","120","","120","","","","","","","","","5","P -1","-P 1","2","","3,6-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C39 H32 N2 O2 S -","- C39 H32 N2 O2 S -","- C156 H128 N8 O8 S4 -","4","2","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.0707","0.0429","","","0.0995","0.1087","","","","","","1.035","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554123","12.8953","0.0006","16.0322","0.0007","32.3384","0.0014","90","","90","","90","","6685.6","0.5","120","","120","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3,6-Bis(diphenylamino)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide","","- C41.7 H38.28 Cl0.12 N2 O2 S -","- C41.7 H38.28 Cl0.12 N2 O2 S -","- C333.6 H306.24 Cl0.96 N16 O16 S8 -","8","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.71073","MoKα","","0.0527","0.0369","","","0.0831","0.0907","","","","","","1.034","","","","has coordinates,has disorder","236597","2020-10-21","18:00:00","" "1554124","16.8912","0.0006","11.396","0.0004","37.1194","0.0014","90","","90","","90","","7145.2","0.4","100","","100","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, dichloromethane solvate","","- C44 H38 Cl2 N2 O2 S -","- C44 H38 Cl2 N2 O2 S -","- C352 H304 Cl16 N16 O16 S8 -","8","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","0.6889","synchrotron","","0.1134","0.0846","","","0.2421","0.2726","","","","","","1.041","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554125","16.9973","0.0007","11.406","0.0005","37.216","0.0016","90","","90","","90","","7215.1","0.5","120","","120","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, dichloromethane solvate","","- C44 H38 Cl2 N2 O2 S -","- C44 H38 Cl2 N2 O2 S -","- C352 H304 Cl16 N16 O16 S8 -","8","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","1.54184","CuKα","","0.075","0.0534","","","0.1247","0.1337","","","","","","1.064","","","","has coordinates","301780","2025-08-18","21:43:31","" "1554126","11.721","0.004","11.304","0.004","27.587","0.01","90","","96.745","0.006","90","","3630","2","120","","120","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3,6-Bis(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-9,9-dimethyl-9H-thioxanthene 10,10-dioxide, acetone solvate","","- C46 H42 N2 O3 S -","- C46 H42 N2 O3 S -","- C184 H168 N8 O12 S4 -","4","1","","Kukhta, Nadzeya A.; Batsanov, Andrei S.; Bryce, Martin R.; Monkman, Andrew P.","Importance of Chromophore Rigidity on the Efficiency of Blue Thermally Activated Delayed Fluorescence Emitters","The Journal of Physical Chemistry C","2018","122","50","28564","","10.1021/acs.jpcc.8b10867","","x-ray","1.54184","CuKα","","0.2137","0.0809","","","0.1593","0.2109","","","","","","0.976","","","","has coordinates","301780","2025-08-18","21:43:31",""