# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T19:28:03+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. B') AND volume = 119 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
"1518551","9.2411","0.0005","9.6767","0.0005","13.9904","0.0007","95.234","0.003","97.155","0.003","95.662","0.003","1228.46","0.11","223","","223","","","","","","","","","7","P -1","-P 1","2","mandai1","","","- C14 H26 F6 Li N O10 S2 -","- C14 H26 F6 Li N O10 S2 -","- C28 H52 F12 Li2 N2 O20 S4 -","2","1","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","1.54178","CuKα","","0.0686","0.0631","","","0.1675","0.1733","","","","","","1.043","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518552","9.4304","0.0018","16.507","0.003","18.079","0.003","66.416","0.006","78.33","0.008","81.019","0.008","2517.1","0.8","173","","173","","","","","","","","","7","P -1","-P 1","2","","","","- C14 H26 F6 K N O10 S2 -","- C14 H26 F6 K N O10 S2 -","- C56 H104 F24 K4 N4 O40 S8 -","4","2","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0695","","","","0.2051","","","","","","1.092","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518553","8.838","0.003","9.535","0.003","11.379","0.004","81.162","0.009","78.012","0.009","79.457","0.009","915.5","0.5","173","","173","","","","","","","","","7","P -1","-P 1","2","","","","- C10 H16 F6 Li N O8 S2 -","- C10 H16 F6 Li N O8 S2 -","- C20 H32 F12 Li2 N2 O16 S4 -","2","1","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0424","","","","0.1248","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518554","8.7544","0.0011","8.9026","0.0013","9.1253","0.0017","113.587","0.005","95.75","0.006","106.568","0.0011","605.85","0.17","173","","173","","","","","","","","","7","P -1","-P 1","2","","","","- C14 H24 F6 K N O10 S2 -","- C14 H24 F6 K N2 O10 S2 -","- C14 H24 F6 K N2 O10 S2 -","1","0.5","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0613","","","","0.23","","","","","","0.959","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518555","15.404","0.003","15.758","0.003","16.51","0.003","90","","90","","90","","4007.6","1.3","173","","173","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C12 H26 F6 K O6 P -","- C12 H26 F6 K O6 P -","- C96 H208 F48 K8 O48 P8 -","8","1","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0656","","","","0.1761","","","","","","1.128","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518556","17.084","0.004","13.183","0.003","20.904","0.005","90","","105.027","0.003","90","","4547","1.8","223","","223","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H30 F6 K O7 P -","- C14 H30 F6 K O7 P -","- C112 H240 F48 K8 O56 P8 -","8","2","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.7107","MoKα","","","0.0903","","","","0.2446","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518557","6.65059","0.00012","6.89548","0.00017","18.4951","0.0003","81.559","0.0012","84.29","0.001","84.975","0.0014","832.52","0.03","108","","108","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H6 I Li O3 -","- C7 H4 I Li O3 -","- C28 H16 I4 Li4 O12 -","4","2","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","","0.0762","","","","0.0932","","","","","","1.301","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518558","6.86202","0.00014","7.02675","0.00017","18.4262","0.0003","84.11","0.0013","82.711","0.0011","89.611","0.0014","876.62","0.03","107","","107","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H6 I Na O3 -","- C7 H4 I Na O3 -","- C28 H16 I4 Na4 O12 -","4","2","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.0962","0.0825","","","0.194","0.2141","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518559","6.3689","","7.4984","","18.6977","","83.832","","83.446","","84.606","","878.942","","123","","123","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H5 I K O2.5 -","- C7 H4 I K O2.5 -","- C28 H16 I4 K4 O10 -","4","2","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.086","0.0709","","","0.1843","0.1974","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518560","19.6879","0.0003","4.001","","12.0832","0.0002","90","","105.805","","90","","915.83","0.02","106","","106","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 I O3 Rb -","- C7 H4 I O3 Rb -","- C28 H16 I4 O12 Rb4 -","4","1","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.0568","0.0559","","","0.1441","0.1445","","","","","","1.088","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518561","19.6351","0.0003","4.13863","0.0001","12.4789","0.0002","90","","106.518","0.001","90","","972.22","0.03","119","","119","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 Cs I O3 -","- C7 H4 Cs I O3 -","- C28 H16 Cs4 I4 O12 -","4","1","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.1074","0.1028","","","0.2447","0.248","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518562","12.476","0.002","8.8085","0.0015","23.896","0.004","90","","103.508","0.006","90","","2553.4","0.7","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H23 F3 N2 O2 -","- C30 H23 F3 N2 O2 -","- C120 H92 F12 N8 O8 -","4","1","","Jeżewski, Artur; Hammann, Tommy; Cywiński, Piotr J; Gryko, Daniel T.","Optical Behavior of Substituted 4-(2'-Hydroxyphenyl)imidazoles.","The journal of physical chemistry. B","2015","119","6","2507","2514","10.1021/jp507992x","","","1.54178","CuKα","","0.2977","0.0813","","","0.0609","0.102","","","","","","0.928","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518563","16.6424","0.0006","9.314","0.0003","17.808","0.0007","90","","99.221","0.002","90","","2724.7","0.17","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C60 H48 F6 N4 O5 -","- C60 H48 F6 N4 O5 -","- C120 H96 F12 N8 O10 -","2","0.5","","Jeżewski, Artur; Hammann, Tommy; Cywiński, Piotr J; Gryko, Daniel T.","Optical Behavior of Substituted 4-(2'-Hydroxyphenyl)imidazoles.","The journal of physical chemistry. B","2015","119","6","2507","2514","10.1021/jp507992x","","","1.54178","CuKα","","0.1677","0.1504","","","0.4373","0.4836","","","","","","1.963","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518760","29.8268","0.0015","17.7117","0.0009","38.0786","0.0019","90","","96.79","0.0007","90","","19975.2","1.7","15","2","15","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Rubpyperoxocryptand","","","- C193.98 H267.94 N41 O29 Ru2 -","- C193.98 H267.94 N41 O29 Ru2 -","- C775.92 H1071.76 N164 O116 Ru8 -","4","0.5","","Anderson, Bryce L.; Maher, Andrew G.; Nava, Matthew; Lopez, Nazario; Cummins, Christopher C.; Nocera, Daniel G.","Ultrafast Photoinduced Electron Transfer from Peroxide Dianion.","The journal of physical chemistry. B","2015","119","24","7422","7429","10.1021/jp5110505","","","0.41328","synchrotron","","0.0884","0.0679","","","0.1923","0.2154","","","","","","1.076","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1519847","16.8512","0.001","11.1738","0.0008","11.0083","0.0008","90","","104.138","0.003","90","","2010","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dimethylcyclohexylammonium bicarbonate","","","- C9 H19 N O3 -","- C9 H19 N O3 -","- C72 H152 N8 O24 -","8","2","","McNally, Joshua S.; Noll, Bruce; Orme, Christopher J.; Wilson, Aaron D.","Density Functional Theory Analysis of the Impact of Steric Interaction on the Function of Switchable Polarity Solvents.","The journal of physical chemistry. B","2015","119","22","6766","","10.1021/acs.jpcb.5b03167","","","0.71073","MoKα","","0.0563","0.0386","","","0.0864","0.0944","","","","","","1.017","","","","has coordinates","138292","2020-10-21","18:00:00",""
"1554031","11.6367","0.0007","27.4387","0.0018","11.7856","0.0007","90","","95.372","0.004","90","","3746.6","0.4","100","","99.99","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","PerNO","","- C26 H22 N O -","- C26 H22 N O -","- C208 H176 N8 O8 -","8","2","","Dyar, Scott M.; Margulies, Eric A.; Horwitz, Noah E.; Brown, Kristen E.; Krzyaniak, Matthew D.; Wasielewski, Michael R.","Photogenerated Quartet State Formation in a Compact Ring-Fused Perylene-Nitroxide.","The journal of physical chemistry. B","2015","119","43","13560","13569","10.1021/acs.jpcb.5b02378","","","1.54178","CuKα","","0.1106","0.0885","","","0.2414","0.2596","","","","","","1.061","","","","has coordinates","236463","2020-10-21","18:00:00",""
"1554032","9.6761","0.0003","10.502","0.0004","10.8995","0.0004","76.6369","0.0019","80.4476","0.0018","76.735","0.002","1041.37","0.06","120","","120","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H26 N O5 -","- C24 H26 N O5 -","- C48 H52 N2 O10 -","2","1","","Ravat, Prince; Baumgarten, Martin","Positional Isomers of Tetramethoxypyrene-based Mono- and Biradicals.","The journal of physical chemistry. B","2015","119","43","13649","13655","10.1021/acs.jpcb.5b03056","","","0.71073","MoKα","","0.0662","0.0539","","0.0808","0.0643","0.0639","","","","","","1.0552","","","","has coordinates","236465","2020-10-21","18:00:00",""
"1554033","8.1986","0.0002","21.6402","0.0009","11.6933","0.0005","90","","100.589","0.002","90","","2039.29","0.13","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H26 N O5 -","- C24 H26 N O5 -","- C96 H104 N4 O20 -","4","1","","Ravat, Prince; Baumgarten, Martin","Positional Isomers of Tetramethoxypyrene-based Mono- and Biradicals.","The journal of physical chemistry. B","2015","119","43","13649","13655","10.1021/acs.jpcb.5b03056","","","0.71073","MoKα","","0.087","0.0671","","0.0808","0.0754","0.0749","","","","","","1.0279","","","","has coordinates","236467","2020-10-21","18:00:00",""
"1554034","6.57487","0.00008","10.21418","0.00012","15.22634","0.00017","90","","90","","90","","1022.55","0.02","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 Br2 N4 O4 S -","- C6 Br2 N4 O4 S -","- C24 Br8 N16 O16 S4 -","4","1","","Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N.","Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.","The journal of physical chemistry. B","2015","119","34","11382","11390","10.1021/acs.jpcb.5b03533","","x-ray","0.71073","MoKα","","0.062","0.0356","","","0.0553","0.06","","","","","","0.947","","","","has coordinates","236469","2020-10-21","18:00:00",""
"1554035","9.167","0.0005","10.2561","0.0005","11.4773","0.0006","86.709","0.004","77.084","0.004","76.289","0.004","1021.78","0.09","100","2","100.15","","","","","","","","","5","P -1","-P 1","2","","","","- C6 Br2 N4 O4 S -","- C6 Br2 N4 O4 S -","- C24 Br8 N16 O16 S4 -","4","2","","Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N.","Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.","The journal of physical chemistry. B","2015","119","34","11382","11390","10.1021/acs.jpcb.5b03533","","x-ray","0.71073","MoKα","","0.0501","0.0397","","","0.0733","0.0797","","","","","","1.037","","","","has coordinates","236470","2020-10-21","18:00:00",""
"1554036","32.1","0.0015","4.1188","0.0002","9.6966","0.0004","90","","90","","90","","1282.02","0.1","120","2","120","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H5 N2 O5 a -","- C14 H14 N2 O5 -","- C56 H56 N8 O20 -","4","1","","Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.","Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study.","The journal of physical chemistry. B","2015","119","33","10466","10477","10.1021/acs.jpcb.5b05082","","","0.71073","MoKα","","0.0356","0.0333","","","0.0866","0.0884","","","","","","1.031","","","","has coordinates","236472","2020-10-21","18:00:00",""
"1554037","13.8869","0.0005","8.01874","0.00018","12.8184","0.0004","90","","115.187","0.004","90","","1291.69","0.08","150.01","0.1","150.01","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H13 N O5 -","- C14 H13 N O5 -","- C56 H52 N4 O20 -","4","1","","Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.","Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study.","The journal of physical chemistry. B","2015","119","33","10466","10477","10.1021/acs.jpcb.5b05082","","","0.71073","MoKα","","0.0551","0.0391","","","0.092","0.1009","","","","","","1.038","","","","has coordinates","236473","2020-10-21","18:00:00",""
"1554038","3.614","0.0007","16.42","0.003","6.773","0.003","90","","90.36","0.03","90","","401.9","0.2","293","","293","","","","1700000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C4 H6 O2 -","- C4 H6 O2 -","- C16 H24 O8 -","4","1","","Marshall, William G.; Urquhart, Andrew J.; Oswald, Iain D. H.","Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction.","The journal of physical chemistry. B","2015","119","36","12147","12154","10.1021/acs.jpcb.5b07106","","","0.71073","MoKα","","0.1112","0.0551","","0.1434","0.0474","0.0474","","","","","","1.164","","","","has coordinates","236475","2020-10-21","18:00:00",""
"1554039","16.652","0.003","17.462","0.004","22.655","0.005","90.18","0.03","108.31","0.03","116.32","0.03","5527","3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C56 H50 Co N6 O7 -","- C56 H50 Co N6 O7 -","- C224 H200 Co4 N24 O28 -","4","2","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","0.71073","MoKα","","0.0966","0.0689","","","0.1711","0.1853","","","","","","1.062","","","","has coordinates,has disorder","236476","2020-10-21","18:00:00",""
"1554040","15.633","0.003","16.027","0.003","16.146","0.003","61.61","0.03","63.25","0.03","63.09","0.03","3027.9","1.5","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C59 H56 Co N6 O7 -","- C59 H56 Co N6 O7 -","- C118 H112 Co2 N12 O14 -","2","1","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","0.71073","MoKα","","0.1289","0.1041","","","0.2522","0.2646","","","","","","1.096","","","","has coordinates,has disorder","236478","2020-10-21","18:00:00",""
"1554041","14.149","0.003","16.352","0.003","16.598","0.003","60.98","0.03","85.09","0.03","65.72","0.03","3029.6","1.7","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C58 H54 Co N6 O7 -","- C58 H54 Co N6 O7 -","- C116 H108 Co2 N12 O14 -","2","1","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","0.71073","MoKα","","0.1573","0.115","","","0.2786","0.3013","","","","","","1.024","","","","has coordinates,has disorder","236480","2020-10-21","18:00:00",""
"1554042","18.9824","0.0005","21.2118","0.0005","28.7759","0.0007","73.804","0.002","74.979","0.002","67.777","0.002","10145.2","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C57 H49 Cl3 Co N6 O6 -","- C57 H49 Cl3 Co N6 O6 -","- C456 H392 Cl24 Co8 N48 O48 -","8","4","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","1.54178","CuKα","","0.1397","0.1105","","","0.2802","0.2974","","","","","","1.071","","","","has coordinates,has disorder","236482","2020-10-21","18:00:00",""