# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-02T04:17:02+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 = 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
"1513376","6.5873","0.0004","15.1475","0.001","18.706","0.0006","80.57","0.004","87.305","0.004","88.026","0.005","1838.57","0.18","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C19 H21 Br N2 O3 -","- C19 H21 Br N2 O3 -","- C76 H84 Br4 N8 O12 -","4","2","","Nardele, Chinmay G.; Asha, S. K.","Photoresponsive smectic liquid crystalline multipods and hyperbranched azo polymers.","The journal of physical chemistry. B","2014","118","6","1670","1684","10.1021/jp410589h","","","0.71073","MoKα","","0.1141","0.0556","","","0.066","0.0783","","","","","","1.18","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513803","14.115","0.012","18.546","0.016","28.97","0.03","90","","102.032","0.009","90","","7417","12","113","2","113","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C64 H68 N4 O37.63 S4 -","- C64 H68 N4 O37.625 S4 -","- C256 H272 N16 O150.5 S16 -","4","2","","Zhang, Ying-Ming; Wang, Ze; Chen, Ling; Song, Hai-Bin; Liu, Yu","Thermodynamics and Structures of Complexation between Tetrasulfonated 1,5-Dinaphtho-38-crown-10 and Diquaternary Salts in Aqueous Solution.","The journal of physical chemistry. B","2014","118","9","2433","2441","10.1021/jp4110008","","","0.71075","MoKα","","0.1432","0.092","","","0.2105","0.2501","","","","","","0.917","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513804","8.3143","0.0017","14.653","0.003","30.316","0.006","77.39","0.03","89.28","0.03","87.12","0.03","3599.7","1.3","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C68 H84.5 N4 O30.25 S4 -","- C68 H68 N4 O30.25 S4 -","- C136 H136 N8 O60.5 S8 -","2","1","","Zhang, Ying-Ming; Wang, Ze; Chen, Ling; Song, Hai-Bin; Liu, Yu","Thermodynamics and Structures of Complexation between Tetrasulfonated 1,5-Dinaphtho-38-crown-10 and Diquaternary Salts in Aqueous Solution.","The journal of physical chemistry. B","2014","118","9","2433","2441","10.1021/jp4110008","","","0.71073","MoKα","","0.0979","0.0796","","","0.2219","0.237","","","","","","1.055","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1513805","31.15","0.006","16.287","0.003","14.681","0.003","90","","90","","90","","7448","3","113","2","113","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C64 H90 N4 O34 S4 -","- C64 H66 N4 O34 S4 -","- C256 H264 N16 O136 S16 -","4","1","","Zhang, Ying-Ming; Wang, Ze; Chen, Ling; Song, Hai-Bin; Liu, Yu","Thermodynamics and Structures of Complexation between Tetrasulfonated 1,5-Dinaphtho-38-crown-10 and Diquaternary Salts in Aqueous Solution.","The journal of physical chemistry. B","2014","118","9","2433","2441","10.1021/jp4110008","","","0.71073","MoKα","","0.0742","0.0697","","","0.1952","0.2011","","","","","","1.08","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514127","10.16","0.0007","10.3036","0.0011","14.0553","0.0012","99.674","0.008","96.774","0.006","97.811","0.007","1422","0.2","173","2","173","2","","","","","","","","4","P -1","-P 1","2","phenobarbital acetonitrile monosolvate","","","- C14 H15 N3 O3 -","- C14 H15 N3 O3 -","- C56 H60 N12 O12 -","4","2","","Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.","New solvates of an old drug compound (phenobarbital): structure and stability.","The journal of physical chemistry. B","2014","118","12","3267","3280","10.1021/jp409201v","","","0.71073","MoKα","","0.0696","0.0492","","","0.1253","0.1319","","","","","","1.028","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1514128","10.2543","0.0014","10.4086","0.0015","13.709","0.0019","98.774","0.011","96.171","0.011","98.962","0.003","1415.5","0.3","173","2","173","2","","","","","","","","4","P -1","-P 1","2","phenobarbital nitromethane monosolvate","","","- C13 H15 N3 O5 -","- C13 H15 N3 O5 -","- C52 H60 N12 O20 -","4","2","","Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.","New solvates of an old drug compound (phenobarbital): structure and stability.","The journal of physical chemistry. B","2014","118","12","3267","3280","10.1021/jp409201v","","","0.71073","MoKα","","0.0775","0.0499","","","0.1074","0.116","","","","","","1.009","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514129","8.698","0.0005","11.9681","0.0006","14.259","0.0007","90","","97.47","0.005","90","","1471.74","0.13","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","phenobarbital dichloromethane monosolvate","","","- C13 H14 Cl2 N2 O3 -","- C13 H14 Cl2 N2 O3 -","- C52 H56 Cl8 N8 O12 -","4","1","","Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.","New solvates of an old drug compound (phenobarbital): structure and stability.","The journal of physical chemistry. B","2014","118","12","3267","3280","10.1021/jp409201v","","","0.71073","MoKα","","0.0552","0.0404","","","0.1118","0.1159","","","","","","1.061","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1514130","6.86417","0.00015","11.9645","0.0002","16.6842","0.0004","90","","98.071","0.002","90","","1356.64","0.05","253","2","253","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","phenobarbital dioxane hemisolvate","","","- C14 H16 N2 O4 -","- C14 H16 N2 O4 -","- C56 H64 N8 O16 -","4","1","","Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.","New solvates of an old drug compound (phenobarbital): structure and stability.","The journal of physical chemistry. B","2014","118","12","3267","3280","10.1021/jp409201v","","","0.71073","MoKα","","0.0431","0.0309","","","0.0757","0.0781","","","","","","0.955","","","","has coordinates","204128","2020-10-21","18:00:00",""
"1514131","10.6052","0.0003","10.5502","0.0002","14.681","0.0004","90","","92.028","0.002","90","","1641.58","0.07","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","phenobarbital dioxane monosolvate","","","- C16 H20 N2 O5 -","- C16 H20 N2 O5 -","- C64 H80 N8 O20 -","4","1","","Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.","New solvates of an old drug compound (phenobarbital): structure and stability.","The journal of physical chemistry. B","2014","118","12","3267","3280","10.1021/jp409201v","","","0.71073","MoKα","","0.0539","0.035","","","0.0848","0.0885","","","","","","0.89","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1514132","17.639","0.002","10.4165","0.0008","18.374","0.002","90","","108.281","0.009","90","","3205.6","0.6","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","phenobarbital dioxane monosolvate","","","- C16 H20 N2 O5 -","- C16 H20 N2 O5 -","- C128 H160 N16 O40 -","8","2","","Zencirci, Neslihan; Griesser, Ulrich J.; Gelbrich, Thomas; Kahlenberg, Volker; Jetti, Ram K. R.; Apperley, David C.; Harris, Robin K.","New solvates of an old drug compound (phenobarbital): structure and stability.","The journal of physical chemistry. B","2014","118","12","3267","3280","10.1021/jp409201v","","","0.71073","MoKα","","0.0758","0.0465","","","0.0827","0.0895","","","","","","1.025","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516519","10.838","0.005","11.225","0.005","13.268","0.006","90","","107.879","0.007","90","","1536.2","1.2","296","2","296","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C16 H16 N2 O5 -","- C16 H16 N2 O5 -","- C64 H64 N8 O20 -","4","2","","Manin, Alex N.; Voronin, Alexander P.; Manin, Nikolay G.; Vener, Mikhail V.; Shishkina, Anastasia V.; Lermontov, Anatoly S.; Perlovich, German L.","Salicylamide cocrystals: screening, crystal structure, sublimation thermodynamics, dissolution, and solid-state DFT calculations.","The journal of physical chemistry. B","2014","118","24","6803","6814","10.1021/jp5032898","","","0.71073","MoKα","","0.0746","0.0477","","","0.1132","0.1237","","","","","","0.917","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516800","5.1951","0.0006","5.5041","0.0006","11.4271","0.0013","102.665","0.008","90.998","0.009","107.131","0.009","303.48","0.06","295","2","295","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0482","0.0382","","","0.1015","0.106","","","","","","1.077","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516801","5.1915","0.0006","5.5032","0.0006","11.411","0.0013","102.745","0.009","91.059","0.009","107.105","0.009","302.7","0.06","275","2","275","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0487","0.038","","","0.0963","0.1005","","","","","","1.072","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516802","5.1897","0.0006","5.5033","0.0006","11.3966","0.0013","102.817","0.009","91.102","0.009","107.1","0.009","302.1","0.06","255","2","255","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0458","0.0378","","","0.0979","0.101","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516803","5.185","0.0006","5.5008","0.0006","11.3777","0.0012","102.875","0.008","91.152","0.009","107.075","0.008","301.13","0.06","235","2","235","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0449","0.0369","","","0.0961","0.0991","","","","","","1.104","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516804","5.1838","0.0006","5.5014","0.0006","11.3669","0.0012","102.934","0.008","91.19","0.009","107.073","0.008","300.71","0.06","215","2","215","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0436","0.0369","","","0.0976","0.1006","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516805","5.1788","0.0005","5.499","0.0005","11.3501","0.0011","102.992","0.008","91.237","0.008","107.058","0.008","299.77","0.05","195","2","195","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0407","0.0347","","","0.0915","0.0942","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516806","5.1785","0.0005","5.5003","0.0005","11.3433","0.0011","103.032","0.008","91.273","0.008","107.054","0.008","299.58","0.05","175","2","175","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0403","0.0345","","","0.0905","0.0929","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516807","5.1741","0.0005","5.4977","0.0005","11.3292","0.0011","103.079","0.008","91.286","0.008","107.046","0.008","298.75","0.05","155","2","155","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0391","0.0338","","","0.0898","0.092","","","","","","1.081","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516808","5.1725","0.0005","5.4987","0.0005","11.3229","0.0011","103.123","0.008","91.313","0.008","107.03","0.008","298.5","0.05","135","2","135","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0403","0.0342","","","0.0906","0.0928","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516809","5.1707","0.0005","5.4969","0.0005","11.3141","0.0011","103.133","0.008","91.352","0.008","107.033","0.008","298.02","0.05","120","2","120","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0359","0.0317","","","0.0821","0.0836","","","","","","1.111","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516810","5.1682","0.0005","5.4961","0.0005","11.3055","0.0011","103.162","0.008","91.377","0.008","107.022","0.008","297.58","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","DL-homocysteine","","","- C4 H9 N O2 S -","- C4 H9 N O2 S -","- C8 H18 N2 O4 S2 -","2","1","","Minkov, Vasily S.; Boldyreva, Elena V.","Contribution of Weak S-H···O Hydrogen Bonds to the Side Chain Motions in d,l-Homocysteine on Cooling.","The journal of physical chemistry. B","2014","118","29","8513","8523","10.1021/jp503154x","","","0.71073","MoKα","","0.0338","0.0304","","","0.0795","0.081","","","","","","1.09","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517407","13.649","0.0013","7.6848","0.0014","23.486","0.007","90","","96.889","0.018","90","","2445.7","0.9","150","2","150","2","","","","","","","","6","P 1 21 1","P 2yb","4","","3-{3-[((2R)-3-{[2-(2,3-Dihydro-1H-inden-2-yl)-1,1-dimethylethyl]amino}-2- hydroxypropyl)oxy]-4,5-difluorophenyl}propanoic acid, hydrochloride salt","","- C25 H32 Cl F2 N O4 -","- C25 H32 Cl F2 N O4 -","- C100 H128 Cl4 F8 N4 O16 -","4","2","","Vogt, Frederick G.; Williams, Glenn R.; Strohmeier, Mark; Johnson, Matthew N.; Copley, Royston C. B.","Solid-state NMR analysis of a complex crystalline phase of ronacaleret hydrochloride.","The journal of physical chemistry. B","2014","118","34","10266","10284","10.1021/jp505061j","","","0.71073","MoKα","","0.0609","0.0423","","","0.0974","0.109","","","","","","0.964","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517496","6.4681","0.0015","6.7071","0.0014","11.012","0.002","91.016","0.017","90.85","0.02","115.238","0.013","431.92","0.16","100","","100","","","","","","","","","3","P -1","-P 1","2","","","","- C10 H15 Cl -","- C10 H15 Cl -","- C20 H30 Cl2 -","2","1","","Negrier, Philippe; Barrio, María; Tamarit, Josep Ll; Mondieig, Denise","Polymorphism in 2-x-adamantane derivatives (x = cl, br).","The journal of physical chemistry. B","2014","118","32","9595","9603","10.1021/jp505280d","","","1.54056","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517497","6.5912","0.0007","8.2254","0.0009","16.8717","0.0015","90","","90","","90","","914.7","0.16","260","","260","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C10 H15 Br -","- C10 H15 Br -","- C40 H60 Br4 -","4","1","","Negrier, Philippe; Barrio, María; Tamarit, Josep Ll; Mondieig, Denise","Polymorphism in 2-x-adamantane derivatives (x = cl, br).","The journal of physical chemistry. B","2014","118","32","9595","9603","10.1021/jp505280d","","","1.54056","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517498","25.474","0.005","6.6142","0.0008","11.9851","0.0017","90","","118.211","0.014","90","","1779.5","0.5","230","","230","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C10 H15 Cl -","- C10 H15 Cl -","- C80 H120 Cl8 -","8","1","","Negrier, Philippe; Barrio, María; Tamarit, Josep Ll; Mondieig, Denise","Polymorphism in 2-x-adamantane derivatives (x = cl, br).","The journal of physical chemistry. B","2014","118","32","9595","9603","10.1021/jp505280d","","","1.54056","CuKα~1~","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518036","18.554","0.012","20.37","0.013","30.482","0.02","95.488","0.007","94.821","0.008","110.991","0.007","10620","12","100","2","100.15","","","","","","","","","4","P -1","-P 1","2","","","","- C144 H120 Au36 S24 -","- C144 H120 Au36 S24 -","- C288 H240 Au72 S48 -","2","1","","Nimmala, Praneeth Reddy; Knoppe, Stefan; Jupally, Vijay Reddy; Delcamp, Jared H.; Aikens, Christine M.; Dass, Amala","Au36(SPh)24 nanomolecules: X-ray crystal structure, optical spectroscopy, electrochemistry, and theoretical analysis.","The journal of physical chemistry. B","2014","118","49","14157","14167","10.1021/jp506508x","","x-ray","0.71073","MoKα","K-L~3~","0.1397","0.0681","","","0.1879","0.2329","","","","","","1.057","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518282","24.7926","0.0009","9.6843","0.0003","22.7656","0.0008","90","","116.891","0.0017","90","","4874.9","0.3","110","","110","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(2-6-DMPy)1-2-LiTFSI","","- C22 H18 F24 Li4 N6 O16 S8 -","- C22 H18 F24 Li4 N6 O16 S8 -","- C88 H72 F96 Li16 N24 O64 S32 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A.","Solvate structures and spectroscopic characterization of LiTFSI electrolytes.","The journal of physical chemistry. B","2014","118","47","13601","13608","10.1021/jp505006x","","","0.71073","MoKα","","0.0948","0.0618","","","0.1575","0.1703","","","","","","1.135","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518283","13.66","0.006","15.166","0.007","16.582","0.005","90","","116.833","0.007","90","","3065","2","110","","110","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(2-9-DMPHEN)2-LiTFSI","","- C30 H24 F6 Li N5 O4 S2 -","- C30 H24 F6 Li N5 O4 S2 -","- C120 H96 F24 Li4 N20 O16 S8 -","4","1","","Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A.","Solvate structures and spectroscopic characterization of LiTFSI electrolytes.","The journal of physical chemistry. B","2014","118","47","13601","13608","10.1021/jp505006x","","","0.71073","MoKα","","0.0628","0.039","","","0.0959","0.1075","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518284","28.7748","0.0018","8.5669","0.0005","17.3887","0.0011","90","","113.895","0.004","90","","3919.1","0.4","223","2","223","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","DS938","(G3)-LiTFSI","","- C10 H18 F6 Li N O8 S2 -","- C10 H18 F6 Li N O8 S2 -","- C80 H144 F48 Li8 N8 O64 S16 -","8","1","","Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A.","Solvate structures and spectroscopic characterization of LiTFSI electrolytes.","The journal of physical chemistry. B","2014","118","47","13601","13608","10.1021/jp505006x","","","0.71073","MoKα","","0.1386","0.0762","","","0.1821","0.2388","","","","","","1.075","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518285","19.363","0.006","12.764","0.002","29.777","0.008","90","","98.371","0.017","90","","7281","3","110","","110","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","(PHEN)3-LiTFSI","","- C38 H24 F6 Li N7 O4 S2 -","- C38 H24 F6 Li N7 O4 S2 -","- C304 H192 F48 Li8 N56 O32 S16 -","8","2","","Seo, Daniel M.; Boyle, Paul D.; Sommer, Roger D.; Daubert, James S.; Borodin, Oleg; Henderson, Wesley A.","Solvate structures and spectroscopic characterization of LiTFSI electrolytes.","The journal of physical chemistry. B","2014","118","47","13601","13608","10.1021/jp505006x","","","0.71073","MoKα","","0.1562","0.058","","","0.1119","0.1396","","","","","","0.985","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518378","7.272","0.0005","11.5596","0.0007","13.8989","0.0009","85.38","0.002","76.438","0.002","74.896","0.002","1096.31","0.12","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C15 H24 F6 Mn0.5 N4 O6 P -","- C15 H23.9 F6 Mn0.5 N4 O6 P -","- C30 H47.8 F12 Mn N8 O12 P2 -","2","1","","Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata","3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.","The journal of physical chemistry. B","2014","118","50","14713","14726","10.1021/jp510075m","","","0.71073","MoKα","","0.0571","0.0473","","","0.1186","0.1259","","","","","","1.052","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1518379","7.209","0.0007","11.6545","0.0011","14.121","0.0014","86.113","0.004","75.849","0.005","76.45","0.004","1118.32","0.19","302","2","302","2","","","","","","","","7","P -1","-P 1","2","","","","- C30 H48 F12 N8 O12 P2 Zn -","- C30 H44 F12 N8 O12 P2 Zn -","- C30 H44 F12 N8 O12 P2 Zn -","1","0.5","","Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata","3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.","The journal of physical chemistry. B","2014","118","50","14713","14726","10.1021/jp510075m","","","0.71073","MoKα","","0.0696","0.0524","","","0.1463","0.1586","","","","","","1.047","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518380","7.1432","0.0007","11.5494","0.0009","13.8681","0.0012","86.818","0.003","76.679","0.003","76.156","0.003","1080.99","0.17","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C30 H48 F12 Mg N8 O12 P2 -","- C30 H48 F12 Mg N8 O12 P2 -","- C30 H48 F12 Mg N8 O12 P2 -","1","0.5","","Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata","3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.","The journal of physical chemistry. B","2014","118","50","14713","14726","10.1021/jp510075m","","","0.71073","MoKα","","0.0592","0.0439","","","0.1132","0.1221","","","","","","1.068","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518381","7.1481","0.0006","11.5208","0.0011","13.9059","0.0013","86.246","0.003","76.498","0.003","75.782","0.003","1079.38","0.17","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C30 H48 Co F12 N8 O12 P2 -","- C30 H48 Co F12 N8 O12 P2 -","- C30 H48 Co F12 N8 O12 P2 -","1","0.5","","Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata","3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.","The journal of physical chemistry. B","2014","118","50","14713","14726","10.1021/jp510075m","","","0.71073","MoKα","","0.0698","0.0538","","","0.1459","0.1577","","","","","","1.087","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518382","12.33","0.002","18.095","0.003","8.7426","0.0017","90","","96.627","0.007","90","","1937.5","0.6","100","2","100","2","","","","","","","","7","C 1 2/m 1","-C 2y","12","","","","- C15 H20 Cu0.5 F6 N4 O4 P -","- C15 H20 Cu0.5 F6 N4 O4 P -","- C60 H80 Cu2 F24 N16 O16 P4 -","4","0.5","","Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata","3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.","The journal of physical chemistry. B","2014","118","50","14713","14726","10.1021/jp510075m","","","0.71073","MoKα","","0.0832","0.0645","","","0.1771","0.1843","","","","","","1.21","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1518383","7.0869","0.0005","11.5189","0.0008","13.9132","0.0009","86.24","0.002","76.457","0.002","76.18","0.002","1072.18","0.13","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C15 H24 F6 N4 Ni0.5 O6 P -","- C15 H24 F6 N4 Ni0.5 O6 P -","- C30 H48 F12 N8 Ni O12 P2 -","2","1","","Mitra, Monojit; Manna, Prankrishna; Bauzá, Antonio; Ballester, Pablo; Seth, Saikat Kumar; Ray Choudhury, Somnath; Frontera, Antonio; Mukhopadhyay, Subrata","3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions.","The journal of physical chemistry. B","2014","118","50","14713","14726","10.1021/jp510075m","","","0.71073","MoKα","","0.0447","0.0358","","","0.0884","0.094","","","","","","0.987","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""