# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T13:51:02+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 = 120 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
"1542266","10.1949","0.0008","8.4085","0.0007","35.446","0.003","90","","96.69","0.0011","90","","3017.9","0.4","173","2","173","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C14 H22 F12 Mg N2 O13 S4 -","- C14 H22 F12 Mg N2 O13 S4 -","- C56 H88 F48 Mg4 N8 O52 S16 -","4","1","","Terada, Shoshi; Mandai, Toshihiko; Suzuki, Soma; Tsuzuki, Seiji; Watanabe, Katsuya; Kamei, Yutaro; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Thermal and Electrochemical Stability of Tetraglyme‒Magnesium Bis(trifluoromethanesulfonyl)amide Complex: Electric Field Effect of Divalent Cation on Solvate Stability","The Journal of Physical Chemistry C","2016","120","3","1353","","10.1021/acs.jpcc.5b09779","","","0.71073","MoKα","","0.0623","0.0389","","","0.0787","0.0911","","","","","","1.015","","","","has coordinates","175801","2020-10-21","18:00:00",""
"1542288","7.872","0.0009","7.872","0.0009","7.3258","0.001","90","","90","","120","","393.15","0.08","293","2","293","2","","","","","","","","3","P 63/m","-P 6c","176","","","","- Fe2 O9 Se3 -","- Fe2 O9 Se3 -","- Fe4 O18 Se6 -","2","0.166667","","Kovrugin, Vadim M.; Gordon, Elijah E.; Kasapbasi, Esra E.; Whangbo, Myung-Hwan; Colmont, Marie; Siidra, Oleg I.; Colis, Silviu; Krivovichev, Sergey V.; Mentré, Olivier","Bonding Scheme, Hydride Character, and Magnetic Paths of (HPO3)2‒Versus (SeO3)2‒Building Units in Solids","The Journal of Physical Chemistry C","2016","120","3","1650","","10.1021/acs.jpcc.5b10889","","","0.71073","MoKα","","0.0157","0.0141","","","0.0308","0.0311","","","","","","1.098","","","","has coordinates","177424","2020-10-21","18:00:00",""
"1542289","8.0195","0.0002","8.0195","0.0002","7.37","0.0002","90","","90","","120","","410.481","0.018","293","2","293","2","","","","","","","","4","P 63/m","-P 6c","176","","","","- Fe2 H3 O9 P3 -","- Fe2 H3 O9 P3 -","- Fe4 H6 O18 P6 -","2","0.166667","","Kovrugin, Vadim M.; Gordon, Elijah E.; Kasapbasi, Esra E.; Whangbo, Myung-Hwan; Colmont, Marie; Siidra, Oleg I.; Colis, Silviu; Krivovichev, Sergey V.; Mentré, Olivier","Bonding Scheme, Hydride Character, and Magnetic Paths of (HPO3)2‒Versus (SeO3)2‒Building Units in Solids","The Journal of Physical Chemistry C","2016","120","3","1650","","10.1021/acs.jpcc.5b10889","","","0.71073","MoKα","","0.0154","0.0133","","","0.0413","0.0433","","","","","","1.249","","","","has coordinates","177424","2020-10-21","18:00:00",""
"1542290","10.7568","0.0008","11.9888","0.0009","14.3677","0.0012","90","","108.538","0.003","90","","1756.7","0.2","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C15 H9 Cl3 N3 O3 Re -","- C15 H9 Cl3 N3 O3 Re -","- C60 H36 Cl12 N12 O12 Re4 -","4","1","","Clark, Melissa L.; Rudshteyn, Benjamin; Ge, Aimin; Chabolla, Steven A.; Machan, Charles W.; Psciuk, Brian T.; Song, Jia; Canzi, Gabriele; Lian, Tianquan; Batista, Victor S.; Kubiak, Clifford P.","Orientation of Cyano-Substituted Bipyridine Re(I)fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces","The Journal of Physical Chemistry C","2016","120","3","1657","","10.1021/acs.jpcc.5b10912","","","0.71073","MoKα","","0.019","0.0148","","","0.0277","0.0287","","","","","","1.0388","","","","has coordinates","177425","2020-10-21","18:00:00",""
"1542291","8.3755","0.001","11.7615","0.0014","19.164","0.002","90","","100.728","0.005","90","","1854.8","0.4","100","","100","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C16 H8 Cl3 N4 O3 Re -","- C16 H8 Cl3 N4 O3 Re -","- C64 H32 Cl12 N16 O12 Re4 -","4","1","","Clark, Melissa L.; Rudshteyn, Benjamin; Ge, Aimin; Chabolla, Steven A.; Machan, Charles W.; Psciuk, Brian T.; Song, Jia; Canzi, Gabriele; Lian, Tianquan; Batista, Victor S.; Kubiak, Clifford P.","Orientation of Cyano-Substituted Bipyridine Re(I)fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces","The Journal of Physical Chemistry C","2016","120","3","1657","","10.1021/acs.jpcc.5b10912","","","0.71073","MoKα","","0.0279","0.0228","","","0.0492","0.0518","","","","","","1.0383","","","","has coordinates","177425","2020-10-21","18:00:00",""
"1542417","19.9909","0.0006","37.6313","0.0011","11.8656","0.0004","90","","93.9256","0.0014","90","","8905.4","0.5","100","","100","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","[Cu(t-butylPyridine)4(triflate)2]","","","- C38 H52.2 Cu F6 N4 O6.1 S2 -","- C38 H52.197 Cu F6 N4 O6.0985 S2 -","- C304 H417.576 Cu8 F48 N32 O48.788 S16 -","8","2","","Hoffeditz, William L.; Katz, Michael J.; Deria, Pravas; Cutsail III, George E.; Pellin, Michael J.; Farha, Omar K.; Hupp, Joseph T.","One Electron Changes Everything. A Multispecies Copper Redox Shuttle for Dye-Sensitized Solar Cells","The Journal of Physical Chemistry C","2016","120","7","3731","","10.1021/acs.jpcc.6b01020","","","0.71073","MoKα","","0.1616","0.0833","","0.2319","0.1792","0.1722","","","","","","1.0025","","","","has coordinates,has disorder","177423","2020-10-21","18:00:00",""
"1543239","9.7156","0.0002","12.4425","0.0003","14.4092","0.0003","99.2448","0.0019","98.284","0.002","98.193","0.002","1676.66","0.07","295","2","295","2","","","","","","","","7","P -1","-P 1","2","","","","- C35 H31 F6 Ir N4 O3 P -","- C35 H31 F6 Ir N4 O3 P -","- C70 H62 F12 Ir2 N8 O6 P2 -","2","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0449","0.036","","","0.08","0.0837","","","","","","1.021","","","","has coordinates","182484","2020-10-21","18:00:00",""
"1543240","9.5479","0.0005","30.4524","0.0013","12.3038","0.0005","90","","95.045","0.004","90","","3563.6","0.3","295","0.2","295","0.2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C36 H24 F10 Ir N4 O4 P -","- C36 H24 F10 Ir N4 O4 P -","- C144 H96 F40 Ir4 N16 O16 P4 -","4","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0601","0.046","","","0.0991","0.1034","","","","","","1.11","","","","has coordinates","182485","2020-10-21","18:00:00",""
"1543241","9.9615","0.0005","24.4176","0.0008","14.2131","0.0006","90","","97.634","0.005","90","","3426.5","0.3","295","0.2","295","0.2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H18 F12 Ir N4 P -","- C32 H18 F12 Ir N4 P -","- C128 H72 F48 Ir4 N16 P4 -","4","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0907","0.0537","","","0.1103","0.1206","","","","","","0.996","","","","has coordinates","182486","2020-10-21","18:00:00",""
"1543242","12.246","0.0007","13.3943","0.0009","22.4079","0.0012","90","","105.858","0.006","90","","3535.6","0.4","295","0.2","295","0.2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C35 H24 Cl2 F6 Ir N6 P -","- C35 H24 Cl2 F6 Ir N6 P -","- C140 H96 Cl8 F24 Ir4 N24 P4 -","4","1","","Skórka, Łukasz; Filapek, Michał; Zur, Lidia; Małecki, Jan Grzegorz; Pisarski, Wojciech; Olejnik, Marian; Danikiewicz, Witold; Krompiec, Stanisław","Highly Phosphorescent Cyclometalated Iridium(III) Complexes for Optoelectronic Applications: Fine Tuning of the Emission Wavelength through Ancillary Ligands","The Journal of Physical Chemistry C","2016","120","13","7284","","10.1021/acs.jpcc.6b01663","","","0.71073","MoKα","","0.0561","0.0394","","","0.0951","0.1063","","","","","","1.073","","","","has coordinates","182487","2020-10-21","18:00:00",""
"1543373","28.678","0.004","9.1487","0.0011","44.801","0.006","90","","98.503","0.005","90","","11625","3","150","2","150","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C117 H86 Au4 Cl2 O4 P4 -","- C117 H86 Au4 Cl2 O4 P4 -","- C468 H344 Au16 Cl8 O16 P16 -","4","0.5","","Kondrasenko, Ilya; Chung, Kun-you; Chen, Yi-Ting; Koivistoinen, Juha; Grachova, Elena V.; Karttunen, Antti J.; Chou, Pi-Tai; Koshevoy, Igor O.","Harnessing Fluorescence versus Phosphorescence Ratio via Ancillary Ligand Fine-Tuned MLCT Contribution","The Journal of Physical Chemistry C","2016","120","22","12196","","10.1021/acs.jpcc.6b03064","","","0.71073","MoKα","","0.0633","0.0418","","","0.0919","0.0986","","","","","","1.012","","","","has coordinates","183593","2020-10-21","18:00:00",""
"1543392","14.5322","0.0006","18.0326","0.0006","19.3503","0.0007","90","","94.619","0.004","90","","5054.3","0.3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C98 H95 Mo4 N13 O15 -","- C98 H95 Mo4 N13 O15 -","- C196 H190 Mo8 N26 O30 -","2","0.5","","Yu, Wei Yong; Meng, Miao; Lei, Hao; He, Xue Dan; Liu, Chun Y.","Optical Determination of Electron Transfer Dynamics and Kinetics for Asymmetrical [Mo2]‒ph‒[Mo2] Systems","The Journal of Physical Chemistry C","2016","120","23","12411","","10.1021/acs.jpcc.6b03792","","","1.54178","CuKα","","0.0682","0.0535","","","0.1207","0.1286","","","","","","1.074","","","","has coordinates,has disorder","183594","2020-10-21","18:00:00",""
"1543393","14.2854","0.0004","17.7654","0.0004","19.3037","0.0003","90","","93.602","0.002","90","","4889.33","0.19","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C98 H96 Mo4 N14 O14 -","- C98 H94 Mo4 N14 O14 -","- C196 H188 Mo8 N28 O28 -","2","0.5","","Yu, Wei Yong; Meng, Miao; Lei, Hao; He, Xue Dan; Liu, Chun Y.","Optical Determination of Electron Transfer Dynamics and Kinetics for Asymmetrical [Mo2]‒ph‒[Mo2] Systems","The Journal of Physical Chemistry C","2016","120","23","12411","","10.1021/acs.jpcc.6b03792","","","1.54178","CuKα","","0.0625","0.0523","","","0.139","0.1462","","","","","","1.044","","","","has coordinates,has disorder","183594","2020-10-21","18:00:00",""
"1543394","14.4182","0.0005","17.6154","0.0006","19.5327","0.0005","90","","94.294","0.003","90","","4947","0.3","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C99.6 H100.2 Cl3.2 Mo4 N15 O13 -","- C99.6 H96.2 Cl3.2 Mo4 N15 O13 -","- C199.2 H192.4 Cl6.4 Mo8 N30 O26 -","2","0.5","","Yu, Wei Yong; Meng, Miao; Lei, Hao; He, Xue Dan; Liu, Chun Y.","Optical Determination of Electron Transfer Dynamics and Kinetics for Asymmetrical [Mo2]‒ph‒[Mo2] Systems","The Journal of Physical Chemistry C","2016","120","23","12411","","10.1021/acs.jpcc.6b03792","","","1.54178","CuKα","","0.0912","0.0518","","","0.1183","0.142","","","","","","0.998","","","","has coordinates,has disorder","183594","2020-10-21","18:00:00",""
"1543471","14.7","0.005","14.543","0.005","22.914","0.005","90","","100.884","0.005","90","","4810","3","210","2","210","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H8.75 K4 O9.125 -","- C24 H8.75 K4 O9.125 -","- C192 H70 K32 O73 -","8","2","","Sikdar, Nivedita; Dutta, Dipak; Haldar, Ritesh; Ray, Turjya; Hazra, Arpan; Bhattacharyya, Aninda Jiban; Maji, Tapas Kumar","Coordination-Driven Fluorescent J-Aggregates in a Perylenetetracarboxylate-Based MOF: Permanent Porosity and Proton Conductivity","The Journal of Physical Chemistry C","2016","120","25","13622","","10.1021/acs.jpcc.6b04347","","","0.71073","MoKα","","0.0813","0.0726","","","0.2024","0.2115","","","","","","1.022","","","","has coordinates,has disorder","186650","2020-10-21","18:00:00",""
"1544298","17.9549","0.0011","5.7818","0.0003","55.027","0.003","90","","91.498","0.005","90","","5710.5","0.6","150","2","150","2","","","","","","","","4","I 1 2/a 1","-I 2ya","15","","","","- C38 H26 N2 S -","- C38 H26 N2 S -","- C304 H208 N16 S8 -","8","1","","Jadhav, Thaksen; Dhokale, Bhausaheb; Patil, Yuvraj; Mobin, Shaikh M.; Misra, Rajneesh","Multi-Stimuli Responsive Donor‒Acceptor Tetraphenylethylene Substituted Benzothiadiazoles","The Journal of Physical Chemistry C","2016","120","42","24030","","10.1021/acs.jpcc.6b09015","","","1.5418","CuKα","","0.1152","0.0788","","","0.2292","0.2809","","","","","","1.066","","","","has coordinates","187939","2020-10-21","18:00:00",""
"1544299","5.9323","0.0003","9.0092","0.0005","28.6842","0.0016","91.068","0.004","90.99","0.004","101.891","0.004","1499.53","0.14","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C39 H28 N2 S -","- C39 H28 N2 S -","- C78 H56 N4 S2 -","2","1","","Jadhav, Thaksen; Dhokale, Bhausaheb; Patil, Yuvraj; Mobin, Shaikh M.; Misra, Rajneesh","Multi-Stimuli Responsive Donor‒Acceptor Tetraphenylethylene Substituted Benzothiadiazoles","The Journal of Physical Chemistry C","2016","120","42","24030","","10.1021/acs.jpcc.6b09015","","","0.71073","MoKα","","0.0967","0.061","","","0.1419","0.1647","","","","","","1.097","","","","has coordinates","187939","2020-10-21","18:00:00",""
"1554065","9.4976","0.001","20.413","0.002","10.0843","0.0009","90","","112.307","0.009","90","","1808.8","0.3","293","","293","","","","","","","","","2","P 1 21/a 1","-P 2yab","14","","9,10-Diphenylanthracene","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.1273","0.0478","","0.0577","0.0457","0.0457","","","","","","0.9513","","","","has coordinates","236522","2020-10-21","18:00:00",""
"1554066","9.4051","0.0009","20.2644","0.0019","9.9777","0.0009","90","","113.003","0.009","90","","1750.4","0.3","105","","293","","","","","","","","9,10-Diphemylanthracene","2","P 1 21/a 1","-P 2yab","14","","","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.0945","0.0475","","0.0875","0.0782","0.0782","","","","","","0.8514","","","","has coordinates","236522","2020-10-21","18:00:00",""
"1554067","9.4528","0.0009","20.337","0.0019","10.0264","0.0009","90","","112.802","0.009","90","","1776.9","0.3","200","","293","","","","","","","","9,10-Diphenilanthracene","2","P 1 21/a 1","-P 2yab","14","","","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.1177","0.0472","","0.0777","0.0704","0.0704","","","","","","0.8308","","","","has coordinates","236522","2020-10-21","18:00:00",""
"1554068","9.216","0.002","21.111","0.005","10.041","0.002","90","","111.404","0.004","90","","1818.8","0.7","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","9,10-Diphenylanthracene","","","- C26 H18 -","- C26 H18 -","- C104 H72 -","4","1","","Salzillo, Tommaso; Della Valle, Raffaele Guido; Venuti, Elisabetta; Brillante, Aldo; Siegrist, Theo; Masino, Matteo; Mezzadri, Francesco; Girlando, Alberto","Two New Polymorphs of the Organic Semiconductor 9,10-Diphenylanthracene: Raman and X-ray Analysis","The Journal of Physical Chemistry C","2016","120","3","1831","","10.1021/acs.jpcc.5b11115","","","0.71073","MoKα","","0.0857","0.0533","","","0.1367","0.1516","","","","","","1.077","","","","has coordinates","236523","2020-10-21","18:00:00",""
"1554069","5.93493","0.0001","6.94133","0.00011","20.5754","0.0006","90","","90","","90","","847.63","0.03","","","294","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H16 N2 O3 -","- C6 H16 N2 O3 -","- C24 H64 N8 O12 -","4","1","","Williams, P. Andrew; Hughes, Colan E.; Martin, Jean; Courvoisier, Emilie; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.","Understanding the Solid-State Hydration Behavior of a Common Amino Acid: Identification, Structural Characterization, and Hydration/Dehydration Processes of New Hydrate Phases of l-Lysine","The Journal of Physical Chemistry C","2016","120","17","9385","","10.1021/acs.jpcc.5b12420","powder diffraction","x-ray","1.5406","","","","","","","","","0.09509","","1.47","","","","","","","has coordinates","236526","2020-10-21","18:00:00",""
"1554070","9.5309","0.00027","5.21728","0.00017","17.6011","0.0008","90","","101.078","0.004","90","","858.91","0.06","","","294","","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C12 H29.99 N4 O5 -","- C12 H29.994 N4 O5 -","- C24 H59.988 N8 O10 -","2","0.5","","Williams, P. Andrew; Hughes, Colan E.; Martin, Jean; Courvoisier, Emilie; Buanz, Asma B. M.; Gaisford, Simon; Harris, Kenneth D. M.","Understanding the Solid-State Hydration Behavior of a Common Amino Acid: Identification, Structural Characterization, and Hydration/Dehydration Processes of New Hydrate Phases of l-Lysine","The Journal of Physical Chemistry C","2016","120","17","9385","","10.1021/acs.jpcc.5b12420","powder diffraction","x-ray","1.5406","","","","","","","","","0.24366","","1.37","","","","","","","has coordinates","236527","2020-10-21","18:00:00",""
"1554071","25.7579","0.001","15.1253","0.0006","34.8905","0.0016","90","","90.269","0.003","90","","13593","1","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C72 H162 Au30 S18 -","- C72 H162 Au30 S18 -","- C288 H648 Au120 S72 -","4","1","","Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro","Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18","The Journal of Physical Chemistry C","2016","120","11","6256","","10.1021/acs.jpcc.6b00062","","","0.7293","synchrotron","","0.146","0.1093","","","0.2403","0.2656","","","","","","1.129","","","","has coordinates,has disorder","236528","2020-10-21","18:00:00",""
"1554072","15.5483","0.0006","19.9503","0.0007","25.7248","0.001","110.284","0.002","92.037","0.002","108.139","0.002","7020.1","0.5","100","2","100","2","","","","","","","","4","P -1","-P 1","2","","","","- C72 H162 Au30 S18 -","- C71.972 H161.937 Au30 S18 -","- C143.944 H323.874 Au60 S36 -","2","1","","Dass, Amala; Jones, Tanya; Rambukwella, Milan; Crasto, David; Gagnon, Kevin J.; Sementa, Luca; De Vetta, Martina; Baseggio, Oscar; Aprà, Edoardo; Stener, Mauro; Fortunelli, Alessandro","Crystal Structure and Theoretical Analysis of Green Gold Au30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18","The Journal of Physical Chemistry C","2016","120","11","6256","","10.1021/acs.jpcc.6b00062","","","0.7749","synchrotron","","0.0871","0.0526","","","0.1163","0.1335","","","","","","1.027","","","","has coordinates,has disorder","236530","2020-10-21","18:00:00",""
"1554073","36.1167","0.0008","36.1167","0.0008","14.507","0.0004","90","","90","","90","","18923.2","0.8","293","2","293","2","","","","","","","","6","I 41/a :2","-I 4ad","88","","","","- C66 H132 Co4 Dy2 N8 O30 -","- C66 H132 Co4 Dy2 N8 O30 -","- C528 H1056 Co32 Dy16 N64 O240 -","8","0.5","","Radu, Ioana; Kravtsov, Victor Ch.; Krämer, Karl; Decurtins, Silvio; Liu, Shi-Xia; Reu, Oleg S.; Ostrovsky, Serghei M.; Klokishner, Sophia I.; Baca, Svetlana G.","Synthesis, Characterization, and Modeling of Magnetic Properties of a Hexanuclear Amino Alcohol-Supported {CoII2CoIII2DyIII2} Pivalate Cluster","The Journal of Physical Chemistry C","2016","120","13","7435","","10.1021/acs.jpcc.6b01378","","","0.71073","MoKα","","0.0959","0.0502","","","0.1039","0.1192","","","","","","1.003","","","","has coordinates,has disorder","236532","2020-10-21","18:00:00",""
"1554074","7.3893","0.0003","21.4956","0.0008","20.095","0.0008","90","","91.442","0.002","90","","3190.8","0.2","105","","105","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C38 H31 N5 S2 -","- C38 H31 N5 S2 -","- C152 H124 N20 S8 -","4","1","","Tremblay, Marie-Hélène; Skalski, Thomas; Gautier, Yohan; Pianezzola, Grégory; Skene, W. G.","Investigation of Triphenylamine‒Thiophene‒Azomethine Derivatives: Toward Understanding Their Electrochromic Behavior","The Journal of Physical Chemistry C","2016","120","17","9081","","10.1021/acs.jpcc.6b01675","","x-ray","1.34139","GaKα","","0.0726","0.0591","","","0.1461","0.1571","","","","","","1.024","","","","has coordinates","236534","2020-10-21","18:00:00",""
"1554075","6.0602","0.0004","13.2376","0.0007","17.2213","0.001","88.871","0.002","85.214","0.002","79.282","0.002","1352.69","0.14","200","2","200","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H10 Cl N O2 -","- C9 H10 Cl N O2 -","- C54 H60 Cl6 N6 O12 -","6","3","","Szell, Patrick M. J.; Bryce, David L.","35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles","The Journal of Physical Chemistry C","2016","120","20","11121","","10.1021/acs.jpcc.6b02806","","","0.71073","MoKα","","0.0605","0.0454","","","0.1276","0.1377","","","","","","1.073","","","","has coordinates","274176","2022-03-31","10:10:26",""
"1554076","3.8642","0.0002","13.7861","0.0007","13.8809","0.0007","90","","91.073","0.004","90","","739.34","0.07","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H3 Cl2 N -","- C7 H3 Cl2 N -","- C28 H12 Cl8 N4 -","4","1","","Szell, Patrick M. J.; Bryce, David L.","35Cl Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles","The Journal of Physical Chemistry C","2016","120","20","11121","","10.1021/acs.jpcc.6b02806","","","0.71073","MoKα","","0.0432","0.0367","","","0.1018","0.1083","","","","","","1.043","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1554077","17.9548","0.0008","5.7876","0.0003","26.0111","0.0013","90","","101.218","0.005","90","","2651.3","0.2","293","2","293.15","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C40 H26 -","- C40 H26 -","- C160 H104 -","4","1","","Li, Ye-Xin; Yang, Xiao-Feng; Miao, Jin-Ling; Sun, Guo-Xin","Substitution Position and Vinylene Bond Geometry Modulating the Fluorescence Solvatochromism and Aggregation-Induced Emission of (9-Anthryl)vinyl(1-pyrenyl)vinylbenzene Isomers","The Journal of Physical Chemistry C","2016","120","38","21722","","10.1021/acs.jpcc.6b04392","","x-ray","1.54184","CuKα","","0.106","0.0782","","","0.2099","0.2425","","","","","","1.016","","","","has coordinates","236540","2020-10-21","18:00:00",""
"1554078","18.261","0.005","6.743","0.0018","21.906","0.004","90","","98.39","0.02","90","","2668.5","1.1","293","2","293.15","","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C40 H26 -","- C40 H26 -","- C160 H104 -","4","1","","Li, Ye-Xin; Yang, Xiao-Feng; Miao, Jin-Ling; Sun, Guo-Xin","Substitution Position and Vinylene Bond Geometry Modulating the Fluorescence Solvatochromism and Aggregation-Induced Emission of (9-Anthryl)vinyl(1-pyrenyl)vinylbenzene Isomers","The Journal of Physical Chemistry C","2016","120","38","21722","","10.1021/acs.jpcc.6b04392","","x-ray","1.54184","CuKα","","0.1773","0.0892","","","0.2145","0.289","","","","","","0.96","","","","has coordinates","236542","2020-10-21","18:00:00",""
"1554079","15.2929","0.0017","15.2929","0.0017","22.699","0.003","90","","90","","120","","4597.5","0.9","296","2","296","2","","","","","","","","5","R -3 c :H","-R 3 2""c","167","","","","- B8 Ba10 F K5 O24 -","- B8 Ba10.02 F K4.98 O24 -","- B48 Ba60.12 F6 K29.88 O144 -","6","0.166667","","Liu, Lili; Yang, Yun; Jing, Qun; Dong, Xiaoyu; Yang, Zhihua; Pan, Shilie; Wu, Kui","K5Ba10(BO3)8F: A New Potassium Barium Borate Fluoride with a Perovskite-Like Structure","The Journal of Physical Chemistry C","2016","120","33","18763","","10.1021/acs.jpcc.6b05489","","","0.71073","MoKα","","0.0381","0.0339","","","0.0936","0.0965","","","","","","1.099","","","","has coordinates","236544","2020-10-21","18:00:00",""
"1554080","7.2297","0.0002","9.3101","0.0003","23.7779","0.0006","90","","96.213","0.002","90","","1591.07","0.08","293","2","293","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C19 H14 B F2 N3 O -","- C19 H14 B F2 N3 O -","- C76 H56 B4 F8 N12 O4 -","4","1","","Singh, Roop Shikha; Kumar, Ashish; Mukhopadhyay, Sujay; Sharma, Gunjan; Koch, Biplob; Pandey, Daya Shankar","An Unconventional Mechanistic Insight on Aggregation Induced Emission in Novel Boron Dipyrromethenes and Their Rational Biological Realizations","The Journal of Physical Chemistry C","2016","120","39","22605","","10.1021/acs.jpcc.6b05548","","","0.71073","MoKα","","0.0783","0.0553","","","0.1368","0.1509","","","","","","1.078","","","","has coordinates","236546","2020-10-21","18:00:00",""
"1554081","10.4767","0.0008","20.757","0.0011","8.7718","0.0007","90","","107.202","0.008","90","","1822.2","0.2","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H16 B F2 N3 O2 -","- C20 H16 B F2 N3 O2 -","- C80 H64 B4 F8 N12 O8 -","4","1","","Singh, Roop Shikha; Kumar, Ashish; Mukhopadhyay, Sujay; Sharma, Gunjan; Koch, Biplob; Pandey, Daya Shankar","An Unconventional Mechanistic Insight on Aggregation Induced Emission in Novel Boron Dipyrromethenes and Their Rational Biological Realizations","The Journal of Physical Chemistry C","2016","120","39","22605","","10.1021/acs.jpcc.6b05548","","","0.71073","MoKα","","0.0849","0.0622","","","0.204","0.2294","","","","","","0.815","","","","has coordinates","236546","2020-10-21","18:00:00",""
"1554082","14.5623","0.0002","7.70158","0.00008","16.3082","0.0003","90","","115.411","0.002","90","","1652.06","0.05","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H18 Fe N2 O -","- C21 H18 Fe N2 O -","- C84 H72 Fe4 N8 O4 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","0.71073","MoKα","","0.0309","0.027","","","0.0724","0.0749","","","","","","1.043","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554083","15.4527","0.0002","9.963","0.0001","10.9741","0.0002","90","","109.922","0.002","90","","1588.41","0.04","","","","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 F Fe N2 -","- C20 H17 F Fe N2 -","- C80 H68 F4 Fe4 N8 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","","","","0.031","","","","","","","","","","","","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554084","15.977","0.0003","9.55612","0.00014","11.1645","0.0002","90","","104.582","0.0019","90","","1649.67","0.05","120","2","120","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H17 Fe N3 -","- C21 H17 Fe N3 -","- C84 H68 Fe4 N12 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","0.71073","MoKα","","0.0317","0.0274","","","0.0751","0.0773","","","","","","1.044","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554085","14.02705","0.00015","7.704","0.00006","16.75104","0.00016","90","","112.412","0.0012","90","","1673.45","0.03","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C20 H17 Fe N3 O2 -","- C20 H17 Fe N3 O2 -","- C80 H68 Fe4 N12 O8 -","4","1","","Senthilkumar, Kabali; Pizzotti, Maddalena; Thirumoorthy, Krishnan; Di Carlo, Gabriele; Righetto, Stefania; Orbelli Biroli, Alessio; Haukka, Matti; Palanisami, Nallasamy","New Internal-Charge-Transfer Second-Order Nonlinear Optical Chromophores Based on the Donor Ferrocenylpyrazole Moiety","The Journal of Physical Chemistry C","2016","120","36","20277","","10.1021/acs.jpcc.6b06364","","","1.54184","CuKα","","0.034","0.0336","","","0.0917","0.0921","","","","","","1.081","","","","has coordinates","236549","2020-10-21","18:00:00",""
"1554086","6.06","0.002","7.962","0.003","15.135","0.005","97.682","0.006","93.7","0.005","96.533","0.006","716.6","0.4","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","1-(2,2'-bithien-5-yl)-4-(4-fluorophenyl)-1H-1,2,3-triazole","","- C16 H10 F N3 S2 -","- C16 H10 F N3 S2 -","- C32 H20 F2 N6 S4 -","2","1","","Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng","Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl‒Triazole‒Thienyl Compounds","The Journal of Physical Chemistry C","2016","120","38","21778","","10.1021/acs.jpcc.6b06904","","","0.71073","MoKα","","0.1452","0.0638","","","0.1168","0.1443","","","","","","0.928","","","","has coordinates,has disorder","236551","2020-10-21","18:00:00",""
"1554087","6.0478","0.0009","12.876","0.002","16.732","0.003","90","","90","","90","","1302.9","0.4","193","2","193","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H14 N4 S -","- C14 H14 N4 S -","- C56 H56 N16 S4 -","4","1","","Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng","Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl‒Triazole‒Thienyl Compounds","The Journal of Physical Chemistry C","2016","120","38","21778","","10.1021/acs.jpcc.6b06904","","","0.71073","MoKα","","0.0684","0.0439","","","0.0813","0.0889","","","","","","1.034","","","","has coordinates","236551","2020-10-21","18:00:00",""
"1554088","31.455","0.005","5.6198","0.0008","23.722","0.003","90","","90","","90","","4193.4","1","193","2","193","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C16 H11 N3 S2 -","- C16 H11 N3 S2 -","- C192 H132 N36 S24 -","12","3","","Price, Jacquelyn T.; Li, Michelle S. M.; Brazeau, Allison L.; Tao, Danlei; Xiang, Guiming; Chen, Yanhua; McDonald, Robert; Jones, Nathan D.; Ding, Zhifeng","Structural Insight into Electrogenerated Chemiluminescence of Para-Substituted Aryl‒Triazole‒Thienyl Compounds","The Journal of Physical Chemistry C","2016","120","38","21778","","10.1021/acs.jpcc.6b06904","","","0.71073","MoKα","","0.0505","0.0403","","","0.0877","0.0929","","","","","","1.028","","","","has coordinates,has disorder","236551","2020-10-21","18:00:00",""
"1554089","7.1982","0.0014","9.042","0.0018","10.639","0.002","93.52","0.03","96.36","0.03","111.59","0.03","636","0.3","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C20 H26 Cl6 O4 Sb -","- C20 H26 Cl6 O4 Sb -","- C20 H26 Cl6 O4 Sb -","1","0.5","","Navale, Tushar S.; Talipov, Marat R.; Shukla, Ruchi; Rathore, Rajendra","Interplay between Entropy and Enthalpy in (Intramolecular) Cyclophane-Like Folding versus (Intermolecular) Dimerization of Diarylalkane Cation Radicals","The Journal of Physical Chemistry C","2016","120","35","19558","","10.1021/acs.jpcc.6b07006","","","1.54178","CuKα","","0.016","0.016","","","0.0404","0.0404","","","","","","1.053","","","","has coordinates,has disorder","236553","2020-10-21","18:00:00",""
"1554090","7.2231","0.0001","8.1194","0.0001","14.4953","0.0002","90","","91.139","0.001","90","","849.94","0.02","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C20 H26 O4 -","- C20 H26 O4 -","- C40 H52 O8 -","2","0.5","","Navale, Tushar S.; Talipov, Marat R.; Shukla, Ruchi; Rathore, Rajendra","Interplay between Entropy and Enthalpy in (Intramolecular) Cyclophane-Like Folding versus (Intermolecular) Dimerization of Diarylalkane Cation Radicals","The Journal of Physical Chemistry C","2016","120","35","19558","","10.1021/acs.jpcc.6b07006","","","1.54178","CuKα","","0.0296","0.029","","","0.0815","0.0822","","","","","","1.021","","","","has coordinates","236554","2020-10-21","18:00:00",""
"1566652","6.32849","0.00014","6.32849","0.00014","6.05472","0.00022","90","","90","","120","","210.003","0.01","","","","","","","","","","","","2","P 61 2 2","P 61 2 (0 0 5)","178","ice XVII","","","- D2 O -","- D2 O -","- D12 O6 -","6","0.5","","del Rosso, L.; Grazzi, F.; Celli, M.; Colognesi, D.; Garcia-Sakai, V.; Ulivi, L.","Refined structure of metastable ice XVII from neutron diffraction measurements","The Journal of Physical Chemistry C","2016","120","","26955","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273846","2022-03-20","08:55:39",""