# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-05-18T18:57:00+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. A') 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
"1513341","8.0646","0.0004","8.9616","0.0004","16.2738","0.0008","90","","92.672","0.001","90","","1174.86","0.1","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H43 Cl2 Ir P2 -","- C18 H43 Cl2 Ir P2 -","- C36 H86 Cl4 Ir2 P4 -","2","0.5","","Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E.","Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies.","The journal of physical chemistry. A","2014","118","7","1203","1212","10.1021/jp411378j","","","0.71073","MoKα","","0.0152","0.0135","","","0.0318","0.0327","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513342","8.0734","0.0003","8.9633","0.0003","16.266","0.0005","90","","92.5754","0.0004","90","","1175.89","0.07","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C18 H43 Cl2 P2 Rh -","- C18 H43 Cl2 P2 Rh -","- C36 H86 Cl4 P4 Rh2 -","2","0.5","","Garbacz, Piotr; Terskikh, Victor V.; Ferguson, Michael J.; Bernard, Guy M.; Kędziorek, Mariusz; Wasylishen, Roderick E.","Experimental Characterization of the Hydride (1)H Shielding Tensors for HIrX2(PR3)2 and HRhCl2(PR3)2: Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies.","The journal of physical chemistry. A","2014","118","7","1203","1212","10.1021/jp411378j","","","0.71073","MoKα","","0.0186","0.0173","","","0.0442","0.0451","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513343","22.064","0.003","10.5914","0.0013","22.751","0.003","90","","118.669","0.002","90","","4664.9","1.1","93","2","93","2","","","","","","","","5","C 1 2 1","C 2y","5","","7,7,8,8,9,9-hexafluoro-3a,3a1,4-trimethyl-2,5-diphenyl- 3a,3a1,4,7,8,9-hexahydro-3-thia-4-azacyclopenta[a]acenaphthylene","","- C28 H21 F6 N S -","- C28 H21 F6 N S -","- C224 H168 F48 N8 S8 -","8","2","","Hirose, Takashi; Inoue, Yuki; Hasegawa, Jun-Ya; Higashiguchi, Kenji; Matsuda, Kenji","Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer.","The journal of physical chemistry. A","2014","118","6","1084","1093","10.1021/jp4122694","","","0.71073","MoKα","","0.0968","0.0633","","","0.1354","0.1474","","","","","","1.163","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1513344","9.4723","0.0005","13.8209","0.0007","14.2201","0.0007","116.052","0.0006","97.4525","0.0007","101.172","0.0007","1591.32","0.14","90","2","90","2","","","","","","","","4","P -1","-P 1","2","","","","- C37 H46 N2 O2 -","- C37 H46 N2 O2 -","- C74 H92 N4 O4 -","2","1","","Yamashita, Hiroaki; Abe, Jiro","Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.","The journal of physical chemistry. A","2014","118","8","1430","1438","10.1021/jp5007928","","","0.71073","MoKα","","0.0548","0.043","","","0.1022","0.1106","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513345","9.5672","0.0017","13.359","0.002","15.03","0.003","93.77","0.002","105.796","0.003","90.872","0.003","1843.3","0.6","90","2","90","2","","","","","","","","5","P -1","-P 1","2","","","","- C39 H52 N2 O3 S -","- C39 H52 N2 O3 S -","- C78 H104 N4 O6 S2 -","2","1","","Yamashita, Hiroaki; Abe, Jiro","Remarkable Solvatochromic Color Change via Proton Tautomerism of a Phenol-Linked Imidazole Derivative.","The journal of physical chemistry. A","2014","118","8","1430","1438","10.1021/jp5007928","","","0.71073","MoKα","","0.1281","0.0571","","","0.1022","0.127","","","","","","0.941","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513346","9.3295","0.0016","21.719","0.004","17.834","0.003","90","","98.47","0.002","90","","3574.2","1.1","90","","90","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C47 H32 Cl2 N4 -","- C47 H32 Cl2 N4 -","- C188 H128 Cl8 N16 -","4","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.0616","0.0476","","","0.1179","0.1263","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513347","9.512","0.006","11.533","0.007","16.99","0.01","96.062","0.006","94.541","0.006","104.431","0.006","1784.1","1.9","90","","90","","","","","","","","","3","P -1","-P 1","2","","","","- C48 H33 N5 -","- C48 H33 N5 -","- C96 H66 N10 -","2","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.0446","0.0351","","","0.0868","0.092","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513348","10.145","0.008","25.68","0.02","12.867","0.01","90","","94.357","0.009","90","","3342","5","93","","93","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C46 H30 N4 -","- C46 H30 N4 -","- C184 H120 N16 -","4","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.0651","0.0473","","","0.1188","0.1324","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513349","9.72","0.004","11.606","0.005","15.241","0.006","82.64","0.005","87.985","0.005","75.216","0.005","1648.7","1.2","183","","183","","","","","","","","","3","P -1","-P 1","2","","","","- C46 H30 N4 -","- C46 H30 N4 -","- C92 H60 N8 -","2","1","","Yamaguchi, Tetsuo; Hatano, Sayaka; Abe, Jiro","Multistate Photochromism of 1-Phenylnaphthalene-Bridged Imidazole Dimer That Has Three Colorless Isomers and Two Colored Isomers.","The journal of physical chemistry. A","2013","118","1","134","","10.1021/jp411190d","","","0.71073","MoKα","","0.079","0.0508","","","0.1239","0.1403","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514122","18.444","0.005","15.948","0.004","25.573","0.006","90","","90","","90","","7522","3","90","","90","","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C48 H38 N6 O5 -","- C48 H38 N6 O5 -","- C384 H304 N48 O40 -","8","1","","Nakano, Emi; Mutoh, Katsuya; Kobayashi, Yoichi; Abe, Jiro","Electrochemistry of photochromic [2.2]paracyclophane-bridged imidazole dimers: rational understanding of the electronic structures.","The journal of physical chemistry. A","2014","118","12","2288","2297","10.1021/jp412672a","","","0.71073","MoKα","","0.1114","0.0619","","","0.1351","0.1579","","","","","","0.967","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514123","13.1315","0.0003","9.8741","0.0002","13.7239","0.0004","90","","103.615","0.001","90","","1729.46","0.07","198","2","198","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C38 H58 Fe P2 -","- C38 H58 Fe P2 -","- C76 H116 Fe2 P4 -","2","1","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.0693","0.0541","","","0.1224","0.1297","","","","","","1.036","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514124","13.2558","0.0002","9.2386","0.0001","13.4456","0.0002","90","","99.992","0.001","90","","1621.64","0.04","198","2","198","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C38 H46 Fe P2 -","- C38 H46 Fe P2 -","- C76 H92 Fe2 P4 -","2","1","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.0811","0.0583","","","0.1216","0.1324","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514125","13.4011","0.0003","21.5414","0.0003","48.6745","0.001","90","","90","","90","","14051.3","0.5","223","2","223","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C39 H48 Cl2 Fe P2 -","- C39 H48 Cl2 Fe P2 -","- C624 H768 Cl32 Fe16 P32 -","16","2","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.0887","0.0756","","","0.2008","0.2117","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514126","11.9515","0.0003","12.1683","0.0003","14.2621","0.0004","110.684","0.001","97.566","0.001","114.389","0.001","1670.91","0.08","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C38 H58 Fe P2 -","- C38 H58 Fe P2 -","- C76 H116 Fe2 P4 -","2","1","","Wiegand, Thomas; Eckert, Hellmut; Ren, Jinjun; Brunklaus, Gunther; Fröhlich, Roland; Daniliuc, Constantin G.; Lübbe, Gerrit; Bussmann, Kathrin; Kehr, Gerald; Erker, Gerhard; Grimme, Stefan","Indirect ""no-bond"" (31)p···(31)p spin-spin couplings in p,p-[3]ferrocenophanes: insights from solid-state NMR spectroscopy and DFT calculations.","The journal of physical chemistry. A","2014","118","12","2316","2331","10.1021/jp500172b","","","0.71073","MoKα","","0.078","0.0599","","","0.1207","0.1337","","","","","","1.095","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514181","18.5437","0.0007","29.3874","0.0014","32.6577","0.0015","90","","96.612","0.003","90","","17678.5","1.4","296","2","296","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","Au36","","","- C120 H216 Au36 S24 -","- C120 Au36 S24 -","- C480 Au144 S96 -","4","1","","Das, Anindita; Liu, Chong; Zeng, Chenjie; Li, Gao; Li, Tao; Rosi, Nathaniel L.; Jin, Rongchao","Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal Structure and Implications for the Steric and Electronic Effects of Ligand.","The journal of physical chemistry. A","2014","118","37","8264","8269","10.1021/jp501073a","","","1.54178","CuKα","","0.1505","0.0688","","","0.1455","0.1827","","","","","","0.95","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514182","14.4465","0.0004","14.4465","0.0004","10.0082","0.0006","90","","90","","120","","1808.89","0.13","296","2","296","2","","","","","","","","4","P 61","P 61","169","","","","- C8 H16 N2 O3 -","- C8 H16 N2 O3 -","- C48 H96 N12 O18 -","6","1","","Altheimer, Benjamin D; Mehta, Manish A","Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.","The journal of physical chemistry. A","2014","118","14","2618","2628","10.1021/jp411220y","","","0.71073","MoKα","","0.0449","0.0354","","","0.0935","0.0988","","","","","","1.04","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514263","8.569","0.0019","9.647","0.002","13.03","0.003","69.226","0.005","72.615","0.004","79.106","0.004","956.9","0.4","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C24 H12 N2 S2 -","- C24 H12 N2 S2 -","- C48 H24 N4 S4 -","2","1","","Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua","Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.","The journal of physical chemistry. A","2014","118","15","7844","","10.1021/jp5009048","","","0.71073","MoKα","","0.105","0.0884","","","0.2707","0.2774","","","","","","1.091","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514264","9.4678","0.0014","20.285","0.003","9.5649","0.0013","90","","116.62","0.003","90","","1642.3","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H12 O S2 -","- C21 H12 O S2 -","- C84 H48 O4 S8 -","4","1","","Shi, Jianwu; Zhao, Wenling; Xu, Li; Kan, Yuhe; Li, Chunli; Song, Jinsheng; Wang, Hua","Small Molecules of Cyclopentadithiophene Derivatives: Effect of Sulfur Atoms Position and Substituted Groups on Their UV-abs Properties.","The journal of physical chemistry. A","2014","118","15","7844","","10.1021/jp5009048","","","0.71073","MoKα","","0.0796","0.0458","","","0.1058","0.1205","","","","","","1.029","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1515993","24.2504","0.0002","8.1885","0.0001","21.5299","0.0003","90","","110.491","0.001","90","","4004.78","0.09","110","2","110","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- C29 H20 O -","- C29 H20 O -","- C232 H160 O8 -","8","1","","Pal, Rumpa; Mukherjee, Somnath; Chandrasekhar, S.; Guru Row, T. N.","Exploring cyclopentadienone antiaromaticity: charge density studies of various tetracyclones.","The journal of physical chemistry. A","2014","118","19","3479","3489","10.1021/jp5010924","","x-ray","0.71073","MoKα","","0.051","0.028","","","","0.058","","","","","","1.272","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516624","12.0326","0.0003","13.7368","0.0003","18.1386","0.0005","90","","94.679","0.001","90","","2988.13","0.13","90","","90","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C55.22 H54.8 Cl3.65 N12 O6.79 -","- C55.216 H53.216 Cl3.648 N12 O6.786 -","- C110.432 H106.432 Cl7.296 N24 O13.572 -","2","0.5","","Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu","Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.","The journal of physical chemistry. A","2014","118","25","4415","4424","10.1021/jp5001557","","","0.71073","MoKα","","0.1161","0.0812","","","0.2288","0.2567","","","","","","1.049","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"1516625","8.1267","0.0001","12.3186","0.0002","15.8366","0.0003","93.4245","0.0009","100.543","0.0009","92.7206","0.001","1553.09","0.04","90","","90","","","","","","","","","5","P -1","-P 1","2","","","","- C64 H56 Cl6 N14 O4 -","- C64 H56 Cl6 N14 O4 -","- C64 H56 Cl6 N14 O4 -","1","0.5","","Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu","Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.","The journal of physical chemistry. A","2014","118","25","4415","4424","10.1021/jp5001557","","","0.71073","MoKα","","0.0633","0.043","","","0.1092","0.1175","","","","","","1.068","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516626","15.3095","0.0003","5.0915","0.0001","20.1111","0.0004","90","","109.532","0.0008","90","","1477.41","0.05","90","","90","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C36 H38 N8 -","- C36 H38 N8 -","- C72 H76 N16 -","2","0.5","","Muranaka, Atsuya; Ohira, Shino; Toriumi, Naoyuki; Hirayama, Machiko; Kyotani, Fumiko; Mori, Yukie; Hashizume, Daisuke; Uchiyama, Masanobu","Unraveling the Electronic Structure of Azolehemiporphyrazines: Direct Spectroscopic Observation of Magnetic Dipole Allowed Nature of the Lowest π-π* Transition of 20π-Electron Porphyrinoids.","The journal of physical chemistry. A","2014","118","25","4415","4424","10.1021/jp5001557","","","0.71073","MoKα","","0.0544","0.0419","","","0.1098","0.117","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516702","10.4651","0.0003","12.0555","0.0004","22.0874","0.0007","90","","91.79","0.002","90","","2785.23","0.15","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C16 H17 N O4 -","- C16 H17 N O4 -","- C128 H136 N8 O32 -","8","1","","Mukhina, Olga A.; Cronk, W. Cole; Kumar, N. N. Bhuvan; Sekhar, M. Chandra; Samanta, Anunay; Kutateladze, Andrei G.","Intramolecular cycloadditions of photogenerated azaxylylenes: an experimental and theoretical study.","The journal of physical chemistry. A","2014","118","45","10487","10496","10.1021/jp504281y","","","0.71073","MoKα","","0.0463","0.0357","","","0.0974","0.1107","","","","","","0.987","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517273","14.7855","0.0007","14.7855","0.0007","17.6398","0.0009","90","","90","","90","","3856.3","0.3","150","","150","","","","","","","","Synthesized by the authors. See text","6","I 4","I 4","79","","mono(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate)-tris(N,N'-diphenyl-4- bromobenzamidinate) dirhodium, dichloromethane 1.5-solvate","","- C82.5 H63 Br3 Cl3 N9 Rh2 -","- C82.5 H63 Br3 Cl3 N9 Rh2 -","- C165 H126 Br6 Cl6 N18 Rh4 -","2","0.25","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","1.54178","CuKα","","0.0591","0.0578","","","0.1594","0.1614","","","","","","1.076","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1517274","13.6685","0.0004","17.3026","0.0005","19.4769","0.0006","73.857","0.002","74.732","0.001","79.393","0.001","4237.9","0.2","200","","200","","","","","","","","Synthesized by the authors. See text","6","P -1","-P 1","2","","cis-bis(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate)-bis(N,N'-diphenyl-4- bromobenzamidinate) dirhodium, chloroform 2.5-solvate","","- C88.5 H66.5 Br2 Cl7.5 N10 Rh2 -","- C88.499 H66.499 Br2 Cl7.497 N10 Rh2 -","- C176.998 H132.998 Br4 Cl14.994 N20 Rh4 -","2","1","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","1.54178","CuKα","","0.1238","0.0683","","","0.1689","0.1889","","","","","","0.98","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1517275","13.0797","0.0003","14.1503","0.0004","25.3837","0.0007","88.073","0.0016","75.83","0.0012","72.655","0.0012","4344","0.2","150","","150","","","","","","","","Synthesized by the authors. See text","6","P -1","-P 1","2","","trans-bis(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate)-bis(N,N'-diphenyl-4- bromobenzamidinate) dirhodium, ethyl acetate 2.5-solvate","","- C96 H84 Br2 N10 O5 Rh2 -","- C96 H84 Br2 N10 O5 Rh2 -","- C192 H168 Br4 N20 O10 Rh4 -","2","1","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","1.54178","CuKα","","0.044","0.0367","","","0.1004","0.1048","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517276","15.689","0.004","30.833","0.008","33.866","0.009","90","","90","","90","","16382","7","200","","200","2","","","","","","","Synthesized by the authors. See text","5","F d d d :2","-F 2uv 2vw","70","","tetra(N,N'-diphenyl-4-pyrid-4-ylbenzamidinate) dirhodium, tetrahydrate","","- C96 H80 N12 O4 Rh2 -","- C96 H80 N12 O4 Rh2 -","- C768 H640 N96 O32 Rh16 -","8","0.25","","Chartrand, Daniel; Hanan, Garry S.","Optoelectronic properties and structural effects of the incremental addition of pyridyl moieties on a rhodium dimer.","The journal of physical chemistry. A","2014","118","45","10340","10352","10.1021/jp502243c","","","0.71073","MoKα","","0.0855","0.0375","","","0.0659","0.0734","","","","","","0.962","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517657","9.9249","0.0004","8.819","0.0003","11.1611","0.0004","90","","105.551","0.002","90","","941.14","0.06","100","","100","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H25 N O2 -","- C23 H25 N O2 -","- C46 H50 N2 O4 -","2","1","","Iyer, Akila; Jockusch, Steffen; Sivaguru, J.","Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.","The journal of physical chemistry. A","2014","118","45","10596","10602","10.1021/jp505678b","","","1.54178","CuKα","","0.0331","0.0315","","","0.0765","0.0776","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517658","9.9205","0.0004","8.8195","0.0003","11.1609","0.0004","90","","105.611","0.002","90","","940.49","0.06","100","","100.01","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C23 H25 N O2 -","- C23 H25 N O2 -","- C46 H50 N2 O4 -","2","1","","Iyer, Akila; Jockusch, Steffen; Sivaguru, J.","Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.","The journal of physical chemistry. A","2014","118","45","10596","10602","10.1021/jp505678b","","","1.54178","CuKα","","0.0263","0.026","","","0.0647","0.0648","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517659","5.6485","0.0002","11.8378","0.0003","21.6295","0.0006","90","","90","","90","","1446.27","0.07","100","","100.01","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C19 H17 N O2 -","- C19 H17 N O2 -","- C76 H68 N4 O8 -","4","1","","Iyer, Akila; Jockusch, Steffen; Sivaguru, J.","Dictating photoreactivity through restricted bond rotations: cross-photoaddition of atropisomeric acrylimide derivatives under UV/visible-light irradiation.","The journal of physical chemistry. A","2014","118","45","10596","10602","10.1021/jp505678b","","","1.54178","CuKα","","0.032","0.0307","","","0.0778","0.0786","","","","","","1.079","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517792","8.7649","0.0005","8.7954","0.0007","9.0065","0.0014","90.566","0.009","95.61","0.008","100.043","0.006","680.15","0.13","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C14 H16 F N O4 -","- C14 H16 F N O4 -","- C28 H32 F2 N2 O8 -","2","1","","Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana","Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.","The journal of physical chemistry. A","2014","118","40","9540","9551","10.1021/jp506355f","","","0.71073","MoKα","","0.0683","0.0534","","","0.1285","0.1398","","","","","","1.041","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1517793","6.1162","0.0003","9.6371","0.0005","10.2412","0.0005","108.298","0.004","98.083","0.004","100.432","0.004","550.9","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H12 F N O2 -","- C12 H12 F N O2 -","- C24 H24 F2 N2 O4 -","2","1","","Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana","Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.","The journal of physical chemistry. A","2014","118","40","9540","9551","10.1021/jp506355f","","","0.71073","MoKα","","0.0505","0.0413","","","0.1099","0.1172","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517794","7.1117","0.0003","7.1194","0.0004","12.015","0.0007","74.345","0.005","85.823","0.004","79.083","0.004","575.01","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C12 H12 F N O4 -","- C12 H12 F N O4 -","- C24 H24 F2 N2 O8 -","2","1","","Dorotíková, Sandra; Plevová, Kristína; Bučinský, Lukáš; Malček, Michal; Herich, Peter; Kucková, Lenka; Bobeničová, Miroslava; Soralová, Stanislava; Kožíšek, Jozef; Fronc, Marek; Milata, Viktor; Dvoranová, Dana","Conformational, spectroscopic, and molecular dynamics DFT study of precursors for new potential antibacterial fluoroquinolone drugs.","The journal of physical chemistry. A","2014","118","40","9540","9551","10.1021/jp506355f","","","0.71073","MoKα","","0.0388","0.0354","","","0.0953","0.0986","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517806","10.5253","0.0005","17.2681","0.0008","20.8581","0.001","90","","90","","90","","3791","0.3","150","2","150","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C34 H46 Cl2 N10 O2 Pt -","- C34 H46 Cl2 N10 O2 Pt -","- C136 H184 Cl8 N40 O8 Pt4 -","4","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0758","0.0334","","","0.057","0.0668","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517807","10.4214","0.0002","17.7041","0.0003","21.4018","0.0005","90","","90","","90","","3948.66","0.14","123","2","123","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C36 H50 Cl2 N10 O2 Pt -","- C36 H50 Cl2 N10 O2 Pt -","- C144 H200 Cl8 N40 O8 Pt4 -","4","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0539","0.031","","","0.0554","0.0652","","","","","","1.146","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517808","10.03","0.0003","10.1874","0.0003","10.6219","0.0004","91.285","0.002","106.122","0.003","102.222","0.002","1015.21","0.06","123","2","123","2","","","","","","","","6","P -1","-P 1","2","","","","- C38 H54 Cl2 N10 O2 Pt -","- C38 H54 Cl2 N10 O2 Pt -","- C38 H54 Cl2 N10 O2 Pt -","1","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0157","0.0157","","","0.038","0.038","","","","","","1.069","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517809","8.8123","0.0005","21.8035","0.0013","10.7171","0.0006","90","","105.572","0.001","90","","1983.6","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C38 H50 Cl2 N10 O4 Pt -","- C38 H50 Cl2 N10 O4 Pt -","- C76 H100 Cl4 N20 O8 Pt2 -","2","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0253","0.0184","","","0.0425","0.0455","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517810","10.7643","0.0002","17.784","0.0002","22.2899","0.0004","90","","90","","90","","4267.01","0.12","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C40 H54 Cl2 N10 O4 Pt -","- C40 H54 Cl2 N10 O4 Pt -","- C160 H216 Cl8 N40 O16 Pt4 -","4","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.065","0.0301","","","0.0388","0.0449","","","","","","1.091","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517811","8.947","0.0009","10.8626","0.0011","11.7344","0.0012","94.084","0.005","109.329","0.005","104.174","0.005","1028.84","0.19","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C40 H54 Br2 N10 O2 Pt -","- C40 H54 Br2 N10 O2 Pt -","- C40 H54 Br2 N10 O2 Pt -","1","0.5","","Gushchin, Pavel V.; Kuznetsov, Maxim L.; Haukka, Matti; Kukushkin, Vadim Yu","Anionic halide···alcohol clusters in the solid state.","The journal of physical chemistry. A","2014","118","40","9529","9539","10.1021/jp506256a","","","0.71073","MoKα","","0.0983","0.028","","","0.0654","0.0709","","","","","","1.1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517954","15.2874","0.0013","21.91635","0.00083","8.41473","0.00032","90","","88.9643","0.0069","90","","2818.8","0.3","298","","298","","","","","","","","see text","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H31 Cs O14 U2 -","- C16 H31 Cs O14 U2 -","- C64 H124 Cs4 O56 U8 -","4","1","","Vologzhanina, Anna V.; Savchenkov, Anton V.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Bushmarinov, Ivan S.; Pushkin, Denis V.; Serezhkina, Larisa B.","Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X-ray Diffraction Data.","The journal of physical chemistry. A","2014","118","41","9745","9752","10.1021/jp507386j","powder diffraction","x-ray","1.5406","CuKα~1~","","","","","","","","","0.015","2.734","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1556096","10.1695","0.0005","17.5711","0.0006","12.1157","0.0007","90","","90","","90","","2164.95","0.18","298","2","298","2","","","","","","","see text","4","P 2 21 21","P 2bc 2","18","","","","- C17 H32 N2 O5 -","- C17 H32 N2 O5 -","- C68 H128 N8 O20 -","4","1","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.","Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.","The journal of physical chemistry. A","2014","118","40","9568","9574","10.1021/jp506874q","","x-ray","0.71073","MoKα","","0.0699","0.0525","","","0.1225","0.1314","","","","","","1.052","","","","has coordinates","243456","2020-10-21","18:00:00",""
"1556097","9.8681","0.0014","17.5","0.002","12.2922","0.0012","90","","102.706","0.011","90","","2070.8","0.4","100","2","100","2","","","","","","","see text","4","P 1 21 1","P 2yb","4","","","","- C17 H32 N2 O5 -","- C17 H32 N2 O5 -","- C68 H128 N8 O20 -","4","2","","Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.","Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.","The journal of physical chemistry. A","2014","118","40","9568","9574","10.1021/jp506874q","","x-ray","0.71073","MoKα","","0.046","0.0386","","","0.0872","0.0892","","","","","","1.032","","","","has coordinates","243457","2020-10-21","18:00:00",""