# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-10-04T19:17:07+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 = 112 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
"1504348","7.7446","0.0009","9.3368","0.001","5.8584","0.0007","90","","90","","90","","423.62","0.08","100","0.1","295","2","","","100","","","","","3","P n m a","-P 2ac 2n","62","1,1-dichloroethane","1,1-dichloroethane","","- C2 H4 Cl2 -","- C2 H4 Cl2 -","- C8 H16 Cl8 -","4","0.5","","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?","The journal of physical chemistry. B","2008","112","4","1184","1188","10.1021/jp075491p","","","0.71073","MoKα","","0.0261","0.026","","","0.0552","0.0552","","","","","","1.238","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504349","7.8716","0.0016","9.404","0.002","5.8862","0.0011","90","","90","","90","","435.72","0.15","160","0.1","295","2","","","100","","","","","3","P n m a","-P 2ac 2n","62","1,1-dichloroethane","1,1-dichloroethane","","- C2 H4 Cl2 -","- C2 H4 Cl2 -","- C8 H16 Cl8 -","4","0.5","","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?","The journal of physical chemistry. B","2008","112","4","1184","1188","10.1021/jp075491p","","","0.71073","MoKα","","0.0474","0.0461","","","0.1174","0.1187","","","","","","1.249","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504350","7.5572","0.0009","9.1829","0.0018","5.713","0.003","90","","90","","90","","396.5","0.2","295","2","295","2","","","590000","","","","","3","P n m a","-P 2ac 2n","62","1,1-dichloroethane","1,1-dichloroethane","","- C2 H4 Cl2 -","- C2 H4 Cl2 -","- C8 H16 Cl8 -","4","0.5","","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?","The journal of physical chemistry. B","2008","112","4","1184","1188","10.1021/jp075491p","","","","MoKα","","0.0521","0.0514","","","0.1415","0.1427","","","","","","1.197","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504351","7.3833","0.001","9.0641","0.0011","5.6461","0.0018","90","","90","","90","","377.85","0.14","295","2","295","2","","","1510000","","","","","3","P n m a","-P 2ac 2n","62","1,1-dichloroethane","1,1-dichloroethane","","- C2 H4 Cl2 -","- C2 H4 Cl2 -","- C8 H16 Cl8 -","4","0.5","","Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej","1,1-Dichloroethane: a molecular crystal structure without van der Waals contacts?","The journal of physical chemistry. B","2008","112","4","1184","1188","10.1021/jp075491p","","","","MoKα","","0.0397","0.0384","","","0.0917","0.0927","","","","","","1.106","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504355","10.105","0.003","18.676","0.005","8.512","0.002","90","","94.012","0.007","90","","1602.5","0.7","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C8 H11 F6 Li N2 O6 S2 -","- C8 H11 F6 Li N2 O6 S2 -","- C32 H44 F24 Li4 N8 O24 S8 -","4","1","","Burba, Christopher M.; Rocher, Nathalie M.; Frech, Roger; Powell, Douglas R.","Cation-anion interactions in 1-ethyl-3-methylimidazolium trifluoromethanesulfonate-based ionic liquid electrolytes.","The journal of physical chemistry. B","2008","112","10","2991","2995","10.1021/jp076577l","","","0.71073","MoKα","","0.1023","0.0679","","","0.1884","0.2041","","","","","","1.139","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504357","9.578","0.005","5.328","0.002","10.018","0.002","90","","113.12","0.03","90","","470.2","0.3","93","2","93","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C5 H10 -","- C5 H10 -","- C20 H40 -","4","1","","Torrisi, Antonio; Leech, Charlotte K.; Shankland, Kenneth; David, William I. F.; Ibberson, Richard M.; Benet-Buchholz, Jordi; Boese, Roland; Leslie, Maurice; Catlow, C Richard A; Price, Sarah L.","Solid phases of cyclopentane: combined experimental and simulation study.","The journal of physical chemistry. B","2008","112","12","3746","3758","10.1021/jp710017y","","","0.71073","MoKα","","0.0945","0.0678","","","0.1628","0.1819","","","","","","1.036","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504378","6.315","0.0013","6.5616","0.0013","8.6926","0.0017","90","","90","","90","","360.19","0.12","295","2","295","2","","","1100000","","","","","4","P n m a","-P 2ac 2n","62","chloroiodomethane","chloroiodomethane, polymorph III","","- C H2 Cl I -","- C H2 Cl I -","- C4 H8 Cl4 I4 -","4","0.5","","Podsiadło, Marcin; Katrusiak, Andrzej","Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.","The journal of physical chemistry. B","2008","112","17","5355","5362","10.1021/jp8006574","","","0.71073","MoKα","","0.0256","0.0207","","","0.0511","0.0533","","","","","","1.101","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504379","6.3026","0.0013","6.5131","0.0013","8.6599","0.0017","90","","90","","90","","355.48","0.12","295","2","295","2","","","1290000","","","","","4","P n m a","-P 2ac 2n","62","chloroiodomethane","chloroiodomethane, polymorph III","","- C H2 Cl I -","- C H2 Cl I -","- C4 H8 Cl4 I4 -","4","0.5","","Podsiadło, Marcin; Katrusiak, Andrzej","Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.","The journal of physical chemistry. B","2008","112","17","5355","5362","10.1021/jp8006574","","","0.71073","MoKα","","0.033","0.032","","","0.0839","0.0852","","","","","","1.139","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504380","6.2105","0.0012","6.3402","0.0013","8.5189","0.0017","90","","90","","90","","335.44","0.12","295","2","295","2","","","2330000","","","","","4","P n m a","-P 2ac 2n","62","chloroiodomethane","chloroiodomethane, polymorph III","","- C H2 Cl I -","- C H2 Cl I -","- C4 H8 Cl4 I4 -","4","0.5","","Podsiadło, Marcin; Katrusiak, Andrzej","Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.","The journal of physical chemistry. B","2008","112","17","5355","5362","10.1021/jp8006574","","","0.71073","MoKα","","0.0385","0.0357","","","0.0855","0.0877","","","","","","1.103","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504381","7.1819","0.0014","12.912","0.003","4.693","0.0009","90","","90","","90","","435.19","0.16","295","2","295","2","","","620000","","","","","3","F m m 2","F 2 -2","42","diiodomethane","diiodomethane, polymorph II","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","","Podsiadło, Marcin; Katrusiak, Andrzej","Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.","The journal of physical chemistry. B","2008","112","17","5355","5362","10.1021/jp8006574","","","0.71073","MoKα","","0.0161","0.0154","","","0.0369","0.0372","","","","","","1.155","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504382","6.9208","0.0014","12.695","0.003","4.5338","0.0009","90","","90","","90","","398.34","0.15","295","2","295","2","","","1560000","","","","","3","F m m 2","F 2 -2","42","diiodomethane","diiodomethane, polymorph II","","- C H2 I2 -","- C H2 I2 -","- C4 H8 I8 -","4","0.25","","Podsiadło, Marcin; Katrusiak, Andrzej","Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.","The journal of physical chemistry. B","2008","112","17","5355","5362","10.1021/jp8006574","","","0.71073","MoKα","","0.0187","0.0171","","","0.0211","0.0212","","","","","","1.174","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504383","3.9838","0.0008","8.1352","0.0016","7.8165","0.0016","90","","99.33","0.03","90","","249.97","0.09","296","2","296","2","570000","","","","","","","3","P 1 21/c 1","-P 2ybc","14","acetonitrile","acetonitrile","","- C2 H3 N -","- C2 H3 N -","- C8 H12 N4 -","4","1","","Olejniczak, Anna; Katrusiak, Andrzej","Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta.","The journal of physical chemistry. B","2008","112","24","7183","7190","10.1021/jp800753n","","","0.71073","MoKα","","0.0818","0.0706","","","0.1656","0.1724","","","","","","1.331","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504384","6.0717","0.0012","5.2319","0.001","7.7779","0.0016","90","","90","","90","","247.08","0.08","296","2","296","2","630000","","","","","","","3","C m c 21","C 2c -2","36","acetonitrile","acetonitrile","","- C2 H3 N -","- C2 H3 N -","- C8 H12 N4 -","4","0.5","","Olejniczak, Anna; Katrusiak, Andrzej","Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta.","The journal of physical chemistry. B","2008","112","24","7183","7190","10.1021/jp800753n","","","0.71073","MoKα","","0.0598","0.0568","","","0.1369","0.1427","","","","","","1.201","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504385","5.833","0.007","5.082","0.002","7.563","0.005","90","","90","","90","","224.2","0.3","296","2","296","2","1500000","","","","","","","3","C m c 21","C 2c -2","36","acetonitrile","acetonitrile","","- C2 H3 N -","- C2 H3 N -","- C8 H12 N4 -","4","0.5","","Olejniczak, Anna; Katrusiak, Andrzej","Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta.","The journal of physical chemistry. B","2008","112","24","7183","7190","10.1021/jp800753n","","","0.71073","MoKα","","0.0369","0.0353","","","0.0757","0.0777","","","","","","1.22","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504386","7.489","0.004","7.882","0.004","11.793","0.007","90","","99.48","0.05","90","","686.6","0.7","293","2","296","2","100","","","","","","","3","P 1 21/n 1","-P 2yn","14","4-amino-2,6-dimethylpyrimidine","4-amino-2,6-dimethylpyrimidine","","- C6 H9 N3 -","- C6 H9 N3 -","- C24 H36 N12 -","4","1","","Olejniczak, Anna; Katrusiak, Andrzej","Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta.","The journal of physical chemistry. B","2008","112","24","7183","7190","10.1021/jp800753n","","","0.71073","MoKα","","0.3517","0.087","","","0.065","0.1158","","","","","","1.035","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504389","6.7999","0.0015","11.638","0.003","18.583","0.005","90","","90","","90","","1470.6","0.6","93.1","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C12 H22 O11 -","- C12 H22 O11 -","- C48 H88 O44 -","4","1","","Nagase, H.; Ogawa, N.; Endo, T.; Shiro, M.; Ueda, H.; Sakurai, M.","Crystal structure of an anhydrous form of trehalose: structure of water channels of trehalose polymorphism.","The journal of physical chemistry. B","2008","112","30","9105","9111","10.1021/jp800936z","","","1.54187","CuKα","","","0.0954","","","","0.2628","","","","","","1.24","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504390","7.5969","0.001","12.2305","0.001","17.887","0.005","90","","90","","90","","1662","0.5","298.1","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C12 H26 O13 -","- C12 H26 O13 -","- C48 H104 O52 -","4","1","","Nagase, H.; Ogawa, N.; Endo, T.; Shiro, M.; Ueda, H.; Sakurai, M.","Crystal structure of an anhydrous form of trehalose: structure of water channels of trehalose polymorphism.","The journal of physical chemistry. B","2008","112","30","9105","9111","10.1021/jp800936z","","","1.54187","CuKα","","","0.0282","","","","0.0749","","","","","","1.076","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504394","7.4081","0.001","9.4034","0.0014","5.754","0.003","90","","90","","90","","400.8","0.2","295","2","293","2","","","","","","","","3","P n m a","-P 2ac 2n","62","chloroform","trichloromethane","","- C H Cl3 -","- C H Cl3 -","- C4 H4 Cl12 -","4","0.5","","Dziubek, Kamil F.; Katrusiak, Andrzej","Polar symmetry in new high-pressure phases of chloroform and bromoform.","The journal of physical chemistry. B","2008","112","38","12001","12009","10.1021/jp8020134","","x-ray","0.71073","MoKα","","0.0467","0.0355","","","0.0951","0.1067","","","","","","0.917","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504395","5.8868","0.0016","5.8868","0.0016","6.6541","0.0009","90","","90","","120","","199.7","0.08","295","2","295","2","","","","","","","","3","P 63","P 6c","173","chloroform","trichloromethane","","- C H Cl3 -","- C H Cl3 -","- C2 H2 Cl6 -","2","0.333333","","Dziubek, Kamil F.; Katrusiak, Andrzej","Polar symmetry in new high-pressure phases of chloroform and bromoform.","The journal of physical chemistry. B","2008","112","38","12001","12009","10.1021/jp8020134","","x-ray","0.71073","MoKα","","0.0346","0.0295","","","0.0759","0.0804","","","","","","0.813","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1504396","6.3229","0.0015","6.3229","0.0015","7.285","0.014","90","","90","","120","","252.2","0.5","293","2","295","2","","","","","","","","3","P 63","P 6c","173","bromoform","tribromomethane","","- C H Br3 -","- C H Br3 -","- C2 H2 Br6 -","2","0.333333","","Dziubek, Kamil F.; Katrusiak, Andrzej","Polar symmetry in new high-pressure phases of chloroform and bromoform.","The journal of physical chemistry. B","2008","112","38","12001","12009","10.1021/jp8020134","","x-ray","0.71073","MoKα","","0.0611","0.0407","","","0.1051","0.1156","","","","","","0.907","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504397","6.3119","0.0012","6.3119","0.0012","7.151","0.016","90","","90","","120","","246.7","0.6","293","2","295","2","","","","","","","","3","P 63","P 6c","173","bromoform","tribromomethane","","- C H Br3 -","- C H Br3 -","- C2 H2 Br6 -","2","0.333333","","Dziubek, Kamil F.; Katrusiak, Andrzej","Polar symmetry in new high-pressure phases of chloroform and bromoform.","The journal of physical chemistry. B","2008","112","38","12001","12009","10.1021/jp8020134","","x-ray","0.71073","MoKα","","0.0304","0.0253","","","0.0722","0.0761","","","","","","0.764","","","","has coordinates","301775","2025-08-18","14:01:20",""
"1504398","11.5076","0.0008","13.8717","0.0009","14.1965","0.0009","117.336","0.003","90.196","0.003","109.517","0.003","1863.9","0.2","293","","293","","","","","","","","","7","P -1","-P 1","2","","","","- C32 H27 Cl3 Mn3 N3 O12 S -","- C32 H27 Cl3 Mn3 N3 O12 S -","- C64 H54 Cl6 Mn6 N6 O24 S2 -","2","1","","Moro, F.; Corradini, V.; Evangelisti, M.; De Renzi, V.; Biagi, R.; del Pennino, U.; Milios, C. J.; Jones, L. F.; Brechin, E. K.","Grafting derivatives of Mn6 single-molecule magnets with high anisotropy energy barrier on Au111 surface.","The journal of physical chemistry. B","2008","112","32","9729","9735","10.1021/jp802195x","","","0.71073","MoKα","","0.0491","0.0421","","0.0922","0.0902","0.0922","","","","","","0.4354","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1504399","12.8647","0.0005","13.1373","0.0005","16.1689","0.0006","92.116","0.002","101.617","0.002","114.076","0.002","2422.07","0.17","150","","150","","","","","","","","C.Milios, CM3227","6","P -1","-P 1","2","","","","- C85 H109 Mn6 N7 O26 S2 -","- C85 H109 Mn6 N7 O26 S2 -","- C85 H109 Mn6 N7 O26 S2 -","1","0.5","","Moro, F.; Corradini, V.; Evangelisti, M.; De Renzi, V.; Biagi, R.; del Pennino, U.; Milios, C. J.; Jones, L. F.; Brechin, E. K.","Grafting derivatives of Mn6 single-molecule magnets with high anisotropy energy barrier on Au111 surface.","The journal of physical chemistry. B","2008","112","32","9729","9735","10.1021/jp802195x","","","0.71073","MoKα","","0.1349","0.0847","","0.0925","0.0785","0.0785","","","","","","1.0236","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""