# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T06:39:49+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'The journal of physical chemistry. B') AND volume = 113 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
"1516386","9.609","0.0019","4.941","0.001","8.648","0.0017","90","","94.99","0.03","90","","409.03","0.14","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Lithium Propionate","Lithium Propanoate","","- C3 H5 Li O2 -","- C3 H5 Li O2 -","- C12 H20 Li4 O8 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; García Pérez, M V; Redondo, M. I.; López-Andrés, S; Rodríguez Cheda, J A","Structural and thermodynamic study on short metal alkanoates: lithium propanoate and pentanoate.","The journal of physical chemistry. B","2009","113","39","12896","12902","10.1021/jp9047715","","","0.7514","Synchrotron","","0.0356","0.0353","","","0.0959","0.0962","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516387","9.823","0.002","4.933","0.001","8.812","0.0018","90","","96.86","0.03","90","","423.94","0.15","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Lithium Propionate","Lithium Propanoate","","- C3 H5 Li O2 -","- C3 H5 Li O2 -","- C12 H20 Li4 O8 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; García Pérez, M V; Redondo, M. I.; López-Andrés, S; Rodríguez Cheda, J A","Structural and thermodynamic study on short metal alkanoates: lithium propanoate and pentanoate.","The journal of physical chemistry. B","2009","113","39","12896","12902","10.1021/jp9047715","","","0.7514","Synchrotron","","0.05","0.0484","","","0.1341","0.1368","","","","","","1.222","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516388","9.646","0.0019","4.932","0.001","8.698","0.0017","90","","95.36","0.03","90","","411.99","0.14","160","2","160","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Lithium Propionate","Lithium Propanoate","","- C3 H5 Li O2 -","- C3 H5 Li O2 -","- C12 H20 Li4 O8 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; García Pérez, M V; Redondo, M. I.; López-Andrés, S; Rodríguez Cheda, J A","Structural and thermodynamic study on short metal alkanoates: lithium propanoate and pentanoate.","The journal of physical chemistry. B","2009","113","39","12896","12902","10.1021/jp9047715","","","0.9786","Synchrotron","","0.0344","0.0339","","","0.086","0.0865","","","","","","1.266","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516389","14.181","0.003","4.889","0.001","8.63","0.0017","90","","95.81","0.03","90","","595.3","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Lithium Valerate","Lithium Pentanoate","","- C5 H9 Li O2 -","- C5 H9 Li O2 -","- C20 H36 Li4 O8 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; García Pérez, M V; Redondo, M. I.; López-Andrés, S; Rodríguez Cheda, J A","Structural and thermodynamic study on short metal alkanoates: lithium propanoate and pentanoate.","The journal of physical chemistry. B","2009","113","39","12896","12902","10.1021/jp9047715","","","0.7514","Synchrotron","","0.1133","0.0815","","","0.2176","0.2537","","","","","","1.062","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516390","14.358","0.003","4.941","0.001","8.846","0.0018","90","","93.92","0.03","90","","626.1","0.2","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Lithium Valerate","Lithium Pentanoate","","- C5 H9 Li O2 -","- C5 H9 Li O2 -","- C20 H36 Li4 O8 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; García Pérez, M V; Redondo, M. I.; López-Andrés, S; Rodríguez Cheda, J A","Structural and thermodynamic study on short metal alkanoates: lithium propanoate and pentanoate.","The journal of physical chemistry. B","2009","113","39","12896","12902","10.1021/jp9047715","","","0.7514","Synchrotron","","0.0945","0.0701","","","0.2157","0.2577","","","","","","0.954","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516391","10.441","0.001","42.197","0.001","8.299","0.001","90","","111.46","0.01","90","","3402.9","0.6","223","2","223","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C39 H39 N5 O6 -","- C39 H39 N5 O6 -","- C156 H156 N20 O24 -","4","1","","Ghosh, Kumaresh; Masanta, Goutam; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","Triphenylamine-based receptors in selective recognition of dicarboxylic acids.","The journal of physical chemistry. B","2009","113","22","7800","7809","10.1021/jp901151w","","","1.54178","CuKα","","0.1123","0.0881","","","0.2317","0.2487","","","","","","1.098","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516392","11.886","0.001","19.507","0.001","16.746","0.001","90","","103.22","0.01","90","","3779.8","0.5","223","2","223","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H35 Br Cl3 N5 O6 -","- C38 H35 Br Cl3 N5 O6 -","- C152 H140 Br4 Cl12 N20 O24 -","4","1","","Ghosh, Kumaresh; Masanta, Goutam; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","Triphenylamine-based receptors in selective recognition of dicarboxylic acids.","The journal of physical chemistry. B","2009","113","22","7800","7809","10.1021/jp901151w","","","1.54178","CuKα","","0.08","0.0721","","","0.2103","0.2203","","","","","","1.033","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1516393","11.39","0.003","12.106","0.002","24.799","0.003","103.162","0.013","95.459","0.015","108.054","0.019","3114.6","1.1","150","2","120","2","","","","","","","","4","P -1","-P 1","2","","","","- C72 H81 N3 O6 -","- C72 H81 N3 O6 -","- C144 H162 N6 O12 -","2","1","","Chinta, Jugun Prakash; Acharya, Amitabha; Kumar, Amit; Rao, Chebrolu P.","Spectroscopy and microscopy studies of the recognition of amino acids and aggregation of proteins by Zn(II) complex of lower rim naphthylidene conjugate of calix[4]arene.","The journal of physical chemistry. B","2009","113","35","12075","12083","10.1021/jp903099b","","","0.71073","MoKα","","0.1502","0.0644","","","0.1029","0.1244","","","","","","0.932","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516394","14.97","0.003","15.11","0.003","29.968","0.006","104.6","0.03","102.7","0.03","90","0.03","6388","3","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C92 H156 Br Cl N30 O53 -","- C92 H134 Br Cl N30 O53 -","- C184 H268 Br2 Cl2 N60 O106 -","2","1","","Fedorova, Olga A.; Chernikova, Ekaterina Yu; Fedorov, Yuri V.; Gulakova, Elena N.; Peregudov, Aleksander S.; Lyssenko, Konstantin A.; Jonusauskas, Gediminas; Isaacs, Lyle","Cucurbit[7]uril complexes of crown-ether derived styryl and (bis)styryl dyes.","The journal of physical chemistry. B","2009","113","30","10149","10158","10.1021/jp903289q","","","0.71073","MoKα","","0.1691","0.0871","","","0.2019","0.2414","","","","","","1.084","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516395","13.4361","0.0005","6.625","0.0002","10.1416","0.0004","90","","90","","90","","902.75","0.06","296","2","296","2","","","","","","","","4","P n n m","-P 2 2n","58","","","","- C6 H6 Eu O9 -","- C6 H6 Eu O9 -","- C24 H24 Eu4 O36 -","4","0.5","","Rodrigues, Marcelo O.; Paz, Filipe A Almeida; Freire, Ricardo O.; de Sá, Gilberto F; Galembeck, André; Montenegro, Maria C. B. S. M.; Araújo, Alberto N; Alves, S.","Modeling, structural, and spectroscopic studies of lanthanide-organic frameworks.","The journal of physical chemistry. B","2009","113","36","12181","12188","10.1021/jp9022629","","","0.71073","MoKα","","0.0205","0.0193","","","0.0506","0.051","","","","","","1.205","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516396","13.3662","0.0006","6.5897","0.0003","10.1045","0.0004","90","","90","","90","","890","0.07","150","2","150","2","","","","","","","","4","P n n m","-P 2 2n","58","","","","- C6 H6 Gd O9 -","- C6 H6 Gd O9 -","- C24 H24 Gd4 O36 -","4","0.5","","Rodrigues, Marcelo O.; Paz, Filipe A Almeida; Freire, Ricardo O.; de Sá, Gilberto F; Galembeck, André; Montenegro, Maria C. B. S. M.; Araújo, Alberto N; Alves, S.","Modeling, structural, and spectroscopic studies of lanthanide-organic frameworks.","The journal of physical chemistry. B","2009","113","36","12181","12188","10.1021/jp9022629","","","0.71073","MoKα","","0.0119","0.0118","","","0.0289","0.0289","","","","","","1.247","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516397","13.341","0.0003","6.5718","0.0001","10.0912","0.0002","90","","90","","90","","884.74","0.03","150","2","150","2","","","","","","","","4","P n n m","-P 2 2n","58","","","","- C6 H6 O9 Tb -","- C6 H6 O9 Tb -","- C24 H24 O36 Tb4 -","4","0.5","","Rodrigues, Marcelo O.; Paz, Filipe A Almeida; Freire, Ricardo O.; de Sá, Gilberto F; Galembeck, André; Montenegro, Maria C. B. S. M.; Araújo, Alberto N; Alves, S.","Modeling, structural, and spectroscopic studies of lanthanide-organic frameworks.","The journal of physical chemistry. B","2009","113","36","12181","12188","10.1021/jp9022629","","","0.71073","MoKα","","0.0126","0.0119","","","0.0274","0.0277","","","","","","1.14","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516398","12.137","0.003","26.69","0.007","7.526","0.002","90","","103.896","0.005","90","","2366.6","1.1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H15 N6 Ni S4 -","- C21 H15 N6 Ni S4 -","- C84 H60 N24 Ni4 S16 -","4","1","","Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin","Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.","The journal of physical chemistry. B","2009","113","24","8278","8283","10.1021/jp8100333","","","0.71073","MoKα","","0.0684","0.0561","","","0.1426","0.1511","","","","","","1.008","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516399","12.123","0.004","26.446","0.008","7.389","0.002","90","","103.168","0.004","90","","2306.7","1.2","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C21 H14 N5 Ni S4 -","- C21 H14 N5 Ni S4 -","- C84 H56 N20 Ni4 S16 -","4","1","","Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin","Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.","The journal of physical chemistry. B","2009","113","24","8278","8283","10.1021/jp8100333","","","0.71073","MoKα","","0.0858","0.0456","","","0.0815","0.0891","","","","","","1.005","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516400","7.239","0.003","12.109","0.005","26.347","0.011","88.629","0.006","86.36","0.006","76.992","0.004","2245.6","1.6","123","2","123","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H14 N5 Ni S4 -","- C21 H14 N5 Ni S4 -","- C84 H56 N20 Ni4 S16 -","4","2","","Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin","Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.","The journal of physical chemistry. B","2009","113","24","8278","8283","10.1021/jp8100333","","","0.71073","MoKα","","0.0733","0.052","","","0.1157","0.1209","","","","","","1.049","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516401","7.311","0.003","12.252","0.005","28.68","0.011","91.557","0.004","92.682","0.004","104.625","0.006","2481","1.7","291","2","291","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H15 N6 Ni S4 -","- C21 H15 N6 Ni S4 -","- C84 H60 N24 Ni4 S16 -","4","2","","Tian, Zhengfang; Duan, Haibao; Ren, Xiaoming; Lu, Changsheng; Li, Yizhi; Song, You; Zhu, Huizhen; Meng, Qingjin","Two spin-peierls-like compounds exhibiting divergent structural features, lattice compression, and expansion in the low- temperature phase.","The journal of physical chemistry. B","2009","113","24","8278","8283","10.1021/jp8100333","","","0.71073","MoKα","","0.1043","0.0717","","","0.1821","0.1945","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516402","6.9602","0.0003","11.046","0.0005","11.432","0.0005","89.2875","0.0008","85.9659","0.0008","75.6017","0.0008","849.19","0.06","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C10 H18 Cl3 Eu N2 O5 -","- C10 H18 Cl3 Eu N2 O5 -","- C20 H36 Cl6 Eu2 N4 O10 -","2","1","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.0248","0.0215","","","0.0461","0.0474","","","","","","1.032","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516403","6.9347","0.0006","10.9975","0.001","11.4293","0.0013","89.275","0.005","85.846","0.003","75.644","0.003","842.2","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C10 H18 Cl3 N2 O5 Tb -","- C10 H18 Cl3 N2 O5 Tb -","- C20 H36 Cl6 N4 O10 Tb2 -","2","1","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.0168","0.0153","","","0.0354","0.036","","","","","","1.023","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516404","8.0772","0.0004","9.4719","0.0004","24.046","0.0011","86.23","0.0008","87.6618","0.0008","75.2674","0.0008","1774.79","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H38.3 Cl6 Eu2 N4 O11.15 -","- C20 H38 Cl6 Eu2 N4 O11.15 -","- C40 H76 Cl12 Eu4 N8 O22.3 -","2","1","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.0316","0.026","","","0.0528","0.0548","","","","","","1.062","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516405","8.0501","0.0005","9.4525","0.0005","23.9554","0.0013","86.419","0.001","87.878","0.001","75.301","0.001","1759.33","0.17","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H38.3 Cl6 N4 O11.15 Tb2 -","- C20 H38 Cl6 N4 O11.15 Tb2 -","- C40 H76 Cl12 N8 O22.3 Tb4 -","2","1","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.0306","0.025","","","0.0483","0.0501","","","","","","1.068","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516406","15.6601","0.0011","11.3228","0.0008","13.9002","0.0016","90","","117.066","0.001","90","","2194.8","0.3","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C20 H20 Cl3 Eu N4 O2 -","- C20 H20 Cl3 Eu N4 O2 -","- C80 H80 Cl12 Eu4 N16 O8 -","4","0.5","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.0405","0.0316","","","0.0595","0.0634","","","","","","1.024","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516407","17.0971","0.001","9.2782","0.0005","17.1306","0.001","90","","116.493","0.0013","90","","2432.1","0.2","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C20 H26 Cl3 N4 O5 Tb -","- C20 H26 Cl3 N4 O5 Tb -","- C80 H104 Cl12 N16 O20 Tb4 -","4","1","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.0553","0.0391","","","0.0883","0.0957","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516408","7.4596","0.0008","17.774","0.002","19.394","0.002","66.106","0.003","88.232","0.003","83.116","0.003","2333.6","0.4","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H22 Cl3 Eu N4 O3 -","- C20 H22 Cl3 Eu N4 O3 -","- C80 H88 Cl12 Eu4 N16 O12 -","4","2","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.1247","0.0567","","","0.0727","0.0884","","","","","","0.928","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516409","25.8471","0.0017","25.8471","0.0017","25.8471","0.0017","90","","90","","90","","17268","2","100","2","100","2","","","","","","","","6","I 2 3","I 2 2 3","197","","","","- C22.5 H28.24 Cl3 Eu N4 O3.62 -","- C22.375 H26.89 Cl2.99667 Eu N4 O3.62 -","- C537 H645.36 Cl71.92 Eu24 N96 O86.88 -","24","1","","Puntus, Lada N.; Lyssenko, Konstantin A.; Pekareva, Irina S.; Bünzli, Jean-Claude G","Intermolecular interactions as actors in energy-transfer processes in lanthanide complexes with 2,2'-bipyridine.","The journal of physical chemistry. B","2009","113","27","9265","9277","10.1021/jp902390z","","","0.71073","MoKα","","0.0348","0.0282","","","0.0658","0.0696","","","","","","1.069","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516410","6.6825","0.0008","16.2052","0.0019","20.21","0.002","90","","90","","90","","2188.6","0.4","153","2","153","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C20 H24 Cl2 Cu N4 O6 -","- C20 H24 Cl2 Cu N4 O6 -","- C80 H96 Cl8 Cu4 N16 O24 -","4","1","","Offenbacher, Adam; White, Kimberly N.; Sen, Indranil; Oliver, Allen G.; Konopelski, Joseph P.; Barry, Bridgette A.; Einarsdóttir, Olöf","A spectroscopic investigation of a tridentate Cu-complex mimicking the tyrosine-histidine cross-link of cytochrome C oxidase.","The journal of physical chemistry. B","2009","113","20","7407","7417","10.1021/jp9010795","","","0.71073","MoKα","","0.0612","0.0409","","","0.0792","0.0872","","","","","","1.029","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516411","6.976","0.002","11.231","0.005","16.29","0.006","82.55","0.02","78.279","0.017","75.166","0.015","1203.9","0.8","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C48 H40 N8 O24 -","8","4","","Santos, Rui C.; Figueira, Rita M. B. B. M.; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E.","Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.","The journal of physical chemistry. B","2009","113","43","14291","14309","10.1021/jp906908n","","","1.5418","CuKα","","0.097","0.0654","","","0.1662","0.1904","","","","","","0.984","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516412","5.469","0.002","10.529","0.004","11.795","0.004","90","","97.72","0.02","90","","673","0.4","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H4 Cl N O3 -","- C6 H4 Cl N O3 -","- C24 H16 Cl4 N4 O12 -","4","1","","Santos, Rui C.; Figueira, Rita M. B. B. M.; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E.","Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.","The journal of physical chemistry. B","2009","113","43","14291","14309","10.1021/jp906908n","","","1.5418","CuKα","","0.0435","0.0406","","","0.1122","0.1167","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516413","3.797","0.001","7.354","0.002","20.905","0.004","90","","90.007","0.011","90","","583.7","0.2","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","","Santos, Rui C.; Figueira, Rita M. B. B. M.; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E.","Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.","The journal of physical chemistry. B","2009","113","43","14291","14309","10.1021/jp906908n","","","1.5418","CuKα","","0.0581","0.051","","","0.1285","0.145","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516414","3.804","0.003","14.582","0.007","10.673","0.006","90","","94.254","0.018","90","","590.4","0.6","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C6 H5 N O3 -","- C6 H5 N O3 -","- C24 H20 N4 O12 -","4","1","","Santos, Rui C.; Figueira, Rita M. B. B. M.; Piedade, M Fátima M; Diogo, Hermínio P; Minas da Piedade, Manuel E.","Energetics and structure of hydroxynicotinic acids. Crystal structures of 2-, 4-, 6-hydroxynicotinic and 5-chloro-6-hydroxynicotinic acids.","The journal of physical chemistry. B","2009","113","43","14291","14309","10.1021/jp906908n","","","1.5418","CuKα","","0.0476","0.0364","","","0.0918","0.0984","","","","","","1.034","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516415","9.657","0.005","11.141","0.009","14.651","0.012","90","","90","","90","","1576","2","213","2","213","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- C7 H14 F6 N2 O5 S2 -","- C7 H14 F6 N2 O5 S2 -","- C28 H56 F24 N8 O20 S8 -","4","1","","Nockemann, Peter; Binnemans, Koen; Thijs, Ben; Parac-Vogt, Tatjana N; Merz, Klaus; Mudring, Anja-Verena; Menon, Preethy Chirukandath; Rajesh, Ravindran Nair; Cordoyiannis, George; Thoen, Jan; Leys, Jan; Glorieux, Christ","Temperature-driven mixing-demixing behavior of binary mixtures of the ionic liquid choline bis(trifluoromethylsulfonyl)imide and water.","The journal of physical chemistry. B","2009","113","5","1429","1437","10.1021/jp808993t","","","0.71073","MoKα","","0.1943","0.0906","","","0.2137","0.2869","","","","","","1.011","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516416","12.15","0.001","12.15","0.001","12.58","0.001","90","","90","","120","","1608.3","0.2","100","1","100","1","","","","","","","","4","P -6 m 2","P -6 2","187","Tetra-isoamylammonium polyacrylate clathrate hydrate (1:39)","","","- C23 H125 N O41 -","- C21 H46.56 N1.02 O38.98 -","- C21 H46.56 N1.02 O38.98 -","1","0.0833333","","Terekhova, Irina S.; Manakov, Andrey Yu; Soldatov, Dmitriy V.; Suwinska, Kinga; Skiba, Sergey S.; Stenin, Yuri G.; Villevald, Galina V.; Karpova, Tamara D.; Yunoshev, Alexander S.","Calorimetric and X-ray studies of clathrate hydrates of tetraisoamylammonium polyacrylates.","The journal of physical chemistry. B","2009","113","17","5760","5768","10.1021/jp809622n","","","0.7107","MoKα","","0.1389","0.1354","","","0.4027","0.411","","","","","","2.214","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516417","11.8818","0.0002","24.8098","0.0004","22.2737","0.0004","90","","92.249","0.002","90","","6560.9","0.19","120","2","120","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C54 H78 I2 N26 O20 -","- C54 H62 I2 N26 O20 -","- C216 H248 I8 N104 O80 -","4","1","","Khan, Muhammad S. A.; Heger, Dominik; Necas, Marek; Sindelar, Vladimir","Remarkable salt effect on stability of supramolecular complex between modified cucurbit[6]uril and methylviologen in aqueous media.","The journal of physical chemistry. B","2009","113","32","11054","11057","10.1021/jp9059906","","","0.71073","MoKα","","0.068","0.0373","","","0.0993","0.1117","","","","","","0.968","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516418","11.649","0.009","16.574","0.014","17.187","0.017","90.1","0.07","102.57","0.08","98.12","0.07","3204","5","180","2","180","2","","","","","","","","4","P -1","-P 1","2","","","","- C45 H92 N24 O32 -","- C45 H54 N24 O32 -","- C90 H108 N48 O64 -","2","1","","Khan, Muhammad S. A.; Heger, Dominik; Necas, Marek; Sindelar, Vladimir","Remarkable salt effect on stability of supramolecular complex between modified cucurbit[6]uril and methylviologen in aqueous media.","The journal of physical chemistry. B","2009","113","32","11054","11057","10.1021/jp9059906","","","0.71073","MoKα","","0.1513","0.0744","","","0.2172","0.2324","","","","","","1.034","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""