# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-13T11:37:30+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 = 115 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
"1501671","5.1965","0.0003","10.0137","0.0006","23.4643","0.0016","94.749","0.005","92.033","0.004","101.423","0.006","1191.02","0.13","193","2","193","2","","","","","","","","5","P -1","-P 1","2","","","","- C14 H22 N6 O8 S6 -","- C14 H22 N6 O8 S6 -","- C28 H44 N12 O16 S12 -","2","1","","Shi, Zheng; Lu, Zhe-Jun; Zhu, Qin-Yu; Huo, Li-Bin; Han, Qiong-Hua; Bian, Guo-Qing; Dai, Jie","Diamino-diamido tetrathiafulvalene for the sensing of anions and cations: a view in electrochemistry and structure.","The journal of physical chemistry. B","2011","115","12","3020","3026","10.1021/jp110010z","","","0.71075","MoKα","","0.0594","0.044","","","0.0949","0.1031","","","","","","1.035","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501672","8.261","0.003","43.783","0.015","9.625","0.003","90","","101.617","0.005","90","","3410","2","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H32 N4 O15 S6 -","- C22 H26 N4 O15 S6 -","- C88 H104 N16 O60 S24 -","4","1","","Shi, Zheng; Lu, Zhe-Jun; Zhu, Qin-Yu; Huo, Li-Bin; Han, Qiong-Hua; Bian, Guo-Qing; Dai, Jie","Diamino-diamido tetrathiafulvalene for the sensing of anions and cations: a view in electrochemistry and structure.","The journal of physical chemistry. B","2011","115","12","3020","3026","10.1021/jp110010z","","","0.71075","MoKα","","0.113","0.0771","","","0.1999","0.2399","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501673","11.432","0.009","24.09","0.03","10.121","0.009","90","","90","","90","","2787","5","223","2","223","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C16 H30 N4 O8 S8 -","- C16 H30 N4 O8 S8 -","- C64 H120 N16 O32 S32 -","4","1","","Shi, Zheng; Lu, Zhe-Jun; Zhu, Qin-Yu; Huo, Li-Bin; Han, Qiong-Hua; Bian, Guo-Qing; Dai, Jie","Diamino-diamido tetrathiafulvalene for the sensing of anions and cations: a view in electrochemistry and structure.","The journal of physical chemistry. B","2011","115","12","3020","3026","10.1021/jp110010z","","","0.71075","MoKα","","0.0747","0.0663","","","0.1586","0.1662","","","","","","1.019","","","","has coordinates","186639","2020-10-21","18:00:00",""
"1501676","16.4633","0.0002","18.7981","0.0002","21.8791","0.0003","94.8166","0.0009","93.3602","0.0008","115.825","0.001","6039.05","0.14","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy calix[4]arene methanol","","- C56.75 H87 N2 O8.75 P2 S2 -","- C56.75 H86 N2 O8.75 P2 S2 -","- C227 H344 N8 O35 P8 S8 -","4","2","","de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E.","Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material.","The journal of physical chemistry. B","2011","115","21","6922","6934","10.1021/jp110195f","","","0.71073","MoKα","","0.0674","0.0531","","","0.1304","0.1398","","","","","","1.061","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501677","12.773","0.001","19.556","0.001","23.982","0.001","90","","101.691","0.001","90","","5866.2","0.6","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy calix[4]arene dichloromethane","","- C57 H86 Cl2 N2 O8 P2 S2 -","- C57 H86 Cl2 N2 O8 P2 S2 -","- C228 H344 Cl8 N8 O32 P8 S8 -","4","1","","de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E.","Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material.","The journal of physical chemistry. B","2011","115","21","6922","6934","10.1021/jp110195f","","","0.71073","MoKα","","0.0684","0.0489","","","0.1285","0.1416","","","","","","1.031","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501678","11.91","0.001","16.698","0.001","18.973","0.001","98.27","0.01","104.48","0.01","109.57","0.01","3333.5","0.5","100","2","100","2","","","","","","","","9","P -1","-P 1","2","","5,11,17,23 tetra-tert-butyl [25-27 bis (diethyl thiophosphate amino) dihydroxy calix[4]arene silver(I) and sodium(I) acetonitrile perchlorate","","- C58 H87 Ag Cl2 N3 Na O16 P2 S2 -","- C58 H87 Ag Cl2 N3 Na O16 P2 S2 -","- C116 H174 Ag2 Cl4 N6 Na2 O32 P4 S4 -","2","1","","de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E.","Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material.","The journal of physical chemistry. B","2011","115","21","6922","6934","10.1021/jp110195f","","","0.71073","MoKα","","0.1464","0.1057","","","0.3162","0.3543","","","","","","1.331","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501679","12.6039","0.0002","17.4686","0.0003","21.7674","0.0004","71.24","0.001","80.801","0.001","71.7","0.001","4299.21","0.13","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","4,6,8,10,12,16,18,22,24 diethyl thiophosphate calix[4]resorcarene","","- C64 H104 O24 P8 S8 -","- C64 H104 O24 P8 S8 -","- C128 H208 O48 P16 S16 -","2","1","","de Namor, Angela F Danil; Aparicio-Aragon, Walther; Nwogu, Nwanyinnaya; El Gamouz, Abdelaziz; Piro, Oscar E.; Castellano, Eduardo E.","Calixarene and resorcarene based receptors: from structural and thermodynamic studies to the synthesis of a new mercury(II) selective material.","The journal of physical chemistry. B","2011","115","21","6922","6934","10.1021/jp110195f","","","0.71073","MoKα","","0.1124","0.0884","","","0.2339","0.2593","","","","","","1.009","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501682","11.905","0.003","17.238","0.005","7.529","0.001","90","","90","","90","","1545.1","0.6","298","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C17 H16 N2 O3 V -","- C17 H16 N2 O3 V -","- C68 H64 N8 O12 V4 -","4","1","","Matsuoka, Naoki; Tsuchimoto, Masanobu; Yoshioka, Naoki","Theoretical study of magnetic properties of oxovanadium(IV) complex self-assemblies with tetradentate Schiff base ligands.","The journal of physical chemistry. B","2011","115","26","8465","8473","10.1021/jp111779k","","","0.71073","MoKα","","","0.0302","","","","0.0787","","","","","","1.102","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501683","8.1037","0.0016","10.127","0.002","12.519","0.003","90","","90","","90","","1027.4","0.4","113","2","113","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C14 H10 O2 -","- C14 H10 O2 -","- C56 H40 O8 -","4","1","","Zhu, Xiao-Qing; Zhou, Jian; Wang, Chun-Hua; Li, Xiu-Tao; Jing, Sha","Actual structure, thermodynamic driving force, and mechanism of benzofuranone-typical compounds as antioxidants in solution.","The journal of physical chemistry. B","2011","115","13","3588","3603","10.1021/jp200095g","","","0.71073","MoKα","","0.0329","0.0297","","","0.0658","0.0674","","","","","","1.042","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501685","8.2039","0.00014","5.99673","0.00008","4.5435","0.00007","90","","93.8032","0.0014","90","","223.032","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06161","","1.37","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501686","8.20987","0.00014","5.99729","0.00008","4.54601","0.00007","90","","93.8491","0.0014","90","","223.327","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06612","","1.42","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501687","8.21673","0.00014","5.99825","0.00008","4.54871","0.00007","90","","93.8929","0.0014","90","","223.67","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06151","","1.42","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501688","8.22307","0.00014","5.99899","0.00008","4.55113","0.00007","90","","93.9367","0.0014","90","","223.978","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06281","","1.42","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501689","8.22913","0.00014","5.99941","0.00008","4.55352","0.00007","90","","93.9808","0.0014","90","","224.265","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06301","","1.43","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501690","8.23546","0.00014","5.99997","0.00008","4.55596","0.00007","90","","94.0251","0.0013","90","","224.566","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.07022","","1.41","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501691","8.24185","0.00014","6.00052","0.00008","4.55819","0.00007","90","","94.071","0.0014","90","","224.858","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06371","","1.43","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501692","8.24909","0.00014","6.00107","0.00008","4.56111","0.00007","90","","94.1234","0.0014","90","","225.206","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06914","","1.43","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501693","8.25578","0.00014","6.00157","0.00008","4.56351","0.00007","90","","94.1741","0.0014","90","","225.511","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.07069","","1.43","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501694","8.26299","0.00014","6.00194","0.00008","4.56608","0.00007","90","","94.2299","0.0014","90","","225.833","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.0641","","1.43","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501695","8.26972","0.00014","6.00243","0.00008","4.56867","0.00007","90","","94.2836","0.0014","90","","226.148","0.006","","","","","","","","","","","","4","P 1 21/m 1","-P 2yb","11","","","","- C2 H8 Cl N -","- C2 H8 Cl N -","- C4 H16 Cl2 N2 -","2","0.5","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.06919","","1.42","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501696","5.05111","0.00007","5.05111","","9.99493","0.00024","90","","90","","90","","255.008","0.007","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C2 Cl N -","- C2 Cl N -","- C4 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Triolo, Alessandro; Caminiti, Ruggero","Thermal and structural properties of ethylammonium chloride and its mixture with water.","The journal of physical chemistry. B","2011","115","17","4887","4899","10.1021/jp2010138","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.12398","","1.25","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1501707","5.7587","0.001","17.681","0.003","21.772","0.004","111.793","0.003","91.7","0.003","92.295","0.003","2054.4","0.6","110","2","110","2","","","","","","","","4","P -1","-P 1","2","","","","- C54 H52 N2 S2 -","- C54 H52 N2 S2 -","- C108 H104 N4 S4 -","2","1","","Zhang, Xiqi; Chi, Zhenguo; Zhang, Jianyong; Li, Haiyin; Xu, Bingjia; Li, Xiaofang; Liu, Siwei; Zhang, Yi; Xu, Jiarui","Piezofluorochromic properties and mechanism of an aggregation-induced emission enhancement compound containing N-hexyl-phenothiazine and anthracene moieties.","The journal of physical chemistry. B","2011","115","23","7606","7611","10.1021/jp202112e","","","0.71073","MoKα","","0.1077","0.0517","","","0.119","0.1463","","","","","","0.925","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501710","11.2891","0.0002","12.2491","0.0002","12.4087","0.0002","90","","97.027","0.001","90","","1703","0.05","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C11 H11 F6 N3 O4 S2 -","- C11 H11 F6 N3 O4 S2 -","- C44 H44 F24 N12 O16 S8 -","4","1","","Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen","Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.","The journal of physical chemistry. B","2011","115","26","8424","8438","10.1021/jp2027675","","","1.54178","CuKα","","0.0293","0.0282","","","0.0721","0.073","","","","","","1.051","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501711","8.1408","0.0001","8.7005","0.0001","10.582","0.0002","80.863","0.001","76.27","0.001","81.141","0.001","713.551","0.018","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C9 H7 F6 N3 O4 S2 -","- C9 H7 F6 N3 O4 S2 -","- C18 H14 F12 N6 O8 S4 -","2","1","","Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen","Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.","The journal of physical chemistry. B","2011","115","26","8424","8438","10.1021/jp2027675","","","1.54178","CuKα","","0.0285","0.0283","","","0.075","0.0752","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501712","8.255","0.003","13.88","0.003","14.205","0.004","90","","92.159","0.018","90","","1626.4","0.8","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H11 F6 N3 O4 S2 -","- C11 H11 F6 N3 O4 S2 -","- C44 H44 F24 N12 O16 S8 -","4","1","","Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen","Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.","The journal of physical chemistry. B","2011","115","26","8424","8438","10.1021/jp2027675","","","1.54178","CuKα","","0.031","0.0291","","","0.0741","0.0763","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501713","11.5159","0.0006","12.2778","0.0006","12.5068","0.0006","90","","96.726","0.002","90","","1756.17","0.15","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H13 F6 N3 O4 S2 -","- C12 H13 F6 N3 O4 S2 -","- C48 H52 F24 N12 O16 S8 -","4","1","","Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen","Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.","The journal of physical chemistry. B","2011","115","26","8424","8438","10.1021/jp2027675","","","1.54178","CuKα","","0.0311","0.03","","","0.0755","0.0764","","","","","","1.092","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501714","12.687","0.004","8.186","0.003","15.537","0.006","90","","106.36","0.02","90","","1548.3","1","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C10 H9 F6 N3 O4 S2 -","- C10 H9 F6 N3 O4 S2 -","- C40 H36 F24 N12 O16 S8 -","4","1","","Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen","Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.","The journal of physical chemistry. B","2011","115","26","8424","8438","10.1021/jp2027675","","","1.54178","CuKα","","0.0422","0.0366","","","0.0838","0.0872","","","","","","1.046","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501715","8.2118","0.0008","8.6844","0.0007","12.6209","0.0012","98.692","0.005","104.289","0.006","104.167","0.005","823.97","0.14","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C11 H11 F6 N3 O4 S2 -","- C11 H11 F6 N3 O4 S2 -","- C22 H22 F12 N6 O8 S4 -","2","1","","Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen","Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.","The journal of physical chemistry. B","2011","115","26","8424","8438","10.1021/jp2027675","","","1.54178","CuKα","","0.0451","0.0382","","","0.0941","0.0993","","","","","","1.076","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501716","8.134","0.0006","12.4922","0.0009","17.291","0.0012","72.707","0.004","80.807","0.005","80.637","0.004","1643.6","0.2","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C11 H11 F6 N3 O4 S2 -","- C11 H11 F6 N3 O4 S2 -","- C44 H44 F24 N12 O16 S8 -","4","2","","Lethesh, Kallidanthiyil Chellappan; Van Hecke, Kristof; Van Meervelt, Luc; Nockemann, Peter; Kirchner, Barbara; Zahn, Stefan; Parac-Vogt, Tatjana N; Dehaen, Wim; Binnemans, Koen","Nitrile-functionalized pyridinium, pyrrolidinium, and piperidinium ionic liquids.","The journal of physical chemistry. B","2011","115","26","8424","8438","10.1021/jp2027675","","","1.54178","CuKα","","0.0675","0.0527","","","0.1228","0.1328","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501746","20.353","0.004","14.179","0.003","10.415","0.003","90","","90","","90","","3005.6","1.2","120","0.1","120","0.1","","","","","","","","6","P n a 21","P 2c -2n","33","pentaguanidinium diethoxysolfo-fluoro-sulfate","pentaguanidinium diethoxysolfo-fluoro-sulfate","","- C9 H40 F N15 O12 S3 -","- C9 H40 F N15 O12 S3 -","- C36 H160 F4 N60 O48 S12 -","4","1","","Szafrański, Marek","Crystal structures, phase transitions, and pressure-induced ferroelectricity in [C(NH2)3]5SO4(SO3-OC2H5)2F.","The journal of physical chemistry. B","2011","115","34","10277","10284","10.1021/jp204557d","","","0.71073","MoKα","","0.0488","0.0262","","","0.0661","0.0721","","","","","","1.048","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501747","10.517","0.002","14.329","0.003","20.204","0.004","90","","90","","90","","3044.7","1.1","200","0.1","200","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","pentaguanidinium diethoxysolfo-fluoro-sulfate","pentaguanidinium diethoxysolfo-fluoro-sulfate","","- C9 H40 F N15 O12 S3 -","- C9 H40 F N15 O12 S3 -","- C36 H160 F4 N60 O48 S12 -","4","1","","Szafrański, Marek","Crystal structures, phase transitions, and pressure-induced ferroelectricity in [C(NH2)3]5SO4(SO3-OC2H5)2F.","The journal of physical chemistry. B","2011","115","34","10277","10284","10.1021/jp204557d","","","0.71073","MoKα","","0.0934","0.0364","","","0.0933","0.1094","","","","","","1.036","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1501748","20.171","0.004","10.563","0.002","14.348","0.003","90","","90","","90","","3057.1","1.1","240","0.1","240","0.1","","","","","","","","6","P n m a","-P 2ac 2n","62","pentaguanidinium diethoxysolfo-fluoro-sulfate","pentaguanidinium diethoxysolfo-fluoro-sulfate","","- C9 H40 F N15 O12 S3 -","- C9 H40 F N15 O12 S3 -","- C36 H160 F4 N60 O48 S12 -","4","0.5","","Szafrański, Marek","Crystal structures, phase transitions, and pressure-induced ferroelectricity in [C(NH2)3]5SO4(SO3-OC2H5)2F.","The journal of physical chemistry. B","2011","115","34","10277","10284","10.1021/jp204557d","","","0.71073","MoKα","","0.1142","0.043","","","0.116","0.1378","","","","","","0.991","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501749","20.272","0.005","10.583","0.003","14.327","0.003","90","","90","","90","","3073.7","1.3","298","1","298","1","","","","","","","","6","P n m a","-P 2ac 2n","62","pentaguanidinium diethoxysolfo-fluoro-sulfate","pentaguanidinium diethoxysolfo-fluoro-sulfate","","- C9 H40 F N15 O12 S3 -","- C9 H40 F N15 O12 S3 -","- C36 H160 F4 N60 O48 S12 -","4","0.5","","Szafrański, Marek","Crystal structures, phase transitions, and pressure-induced ferroelectricity in [C(NH2)3]5SO4(SO3-OC2H5)2F.","The journal of physical chemistry. B","2011","115","34","10277","10284","10.1021/jp204557d","","","0.71073","MoKα","","0.1271","0.0532","","","0.1603","0.1865","","","","","","1.094","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501770","16.086","0.003","21.066","0.003","18.104","0.003","90","","100.27","0.07","90","","6037","2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Fmoc-TOAC-(Aib)7-OMe","","- C54 H80 N9 O12 -","- C54 H80 N9 O12 -","- C216 H320 N36 O48 -","4","1","","Carlotto, Silvia; Zerbetto, Mirco; Shabestari, Maryam Hashemi; Moretto, Alessandro; Formaggio, Fernando; Crisma, Marco; Toniolo, Claudio; Huber, Martina; Polimeno, Antonino","In silico interpretation of cw-ESR at 9 and 95 GHz of mono- and bis- TOAC-labeled Aib-homopeptides in fluid and frozen acetonitrile.","The journal of physical chemistry. B","2011","115","44","13026","13036","10.1021/jp2063645","","","1.54178","CuKα","","0.1233","0.0864","","","0.2244","0.2382","","","","","","1.213","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501772","19.191","0.002","9.8248","0.0011","17.327","0.002","90","","110.442","0.002","90","","3061.2","0.6","173","1","173","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C32 H50 Li O4 -","- C32 H50 Li O4 -","- C128 H200 Li4 O16 -","4","0.5","","de la Viuda, Mónica; Yus, Miguel; Guijarro, Albert","On the nature of lithium biphenyl in ethereal solvents. A critical analysis unifying DFT calculations, physicochemical data in solution, and a X-ray structure.","The journal of physical chemistry. B","2011","115","49","14610","14616","10.1021/jp2074573","","","0.71073","MoKα","","0.0799","0.0444","","","0.1015","0.1166","","","","","","1","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1516199","6.27205","0.00007","6.27205","","7.41472","0.00018","90","","90","","90","","291.685","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14748","","1.4","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516200","6.26158","0.00007","6.26158","","7.40222","0.00018","90","","90","","90","","290.222","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14732","","1.43","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516201","6.28481","0.00007","6.28481","","7.43083","0.00019","90","","90","","90","","293.509","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.15339","","1.42","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516202","6.24761","0.00007","6.24761","","7.38691","0.00019","90","","90","","90","","288.331","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.15173","","1.48","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516203","6.27406","0.00007","6.27406","","7.41752","0.00018","90","","90","","90","","291.982","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.13867","","1.38","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516204","6.24356","0.00007","6.24356","","7.38323","0.00018","90","","90","","90","","287.813","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.15648","","1.49","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516205","6.25716","0.00007","6.25716","","7.39742","0.00018","90","","90","","90","","289.624","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14903","","1.46","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516206","6.26687","0.00007","6.26687","","7.40789","0.00018","90","","90","","90","","290.935","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14588","","1.42","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516207","6.27959","0.00007","6.27959","","7.42355","0.00018","90","","90","","90","","292.735","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.18507","","1.38","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516208","6.25958","0.00007","6.25958","","7.39974","0.00018","90","","90","","90","","289.939","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14841","","1.45","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516209","6.28727","0.00007","6.28727","","7.43434","0.00018","90","","90","","90","","293.878","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14889","","1.39","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516210","6.27704","0.00007","6.27704","","7.42097","0.00018","90","","90","","90","","292.395","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14995","","1.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516211","6.25021","0.00007","6.25021","","7.38992","0.00018","90","","90","","90","","288.688","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.16249","","1.47","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516212","6.25254","0.00007","6.25254","","7.39233","0.00019","90","","90","","90","","288.998","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14363","","1.47","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516213","6.26923","0.00007","6.26923","","7.41088","0.00018","90","","90","","90","","291.272","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14371","","1.43","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516214","6.28957","0.00007","6.28957","","7.43727","0.00019","90","","90","","90","","294.209","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.15482","","1.41","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516215","6.2548","0.00007","6.2548","","7.39492","0.00019","90","","90","","90","","289.308","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.14726","","1.47","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516216","6.2824","0.00007","6.2824","","7.42752","0.00018","90","","90","","90","","293.153","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.15073","","1.4","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516217","6.24506","0.00007","6.24506","","7.38479","0.00019","90","","90","","90","","288.013","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.16282","","1.5","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1516218","6.26428","0.00007","6.26428","","7.40545","0.00018","90","","90","","90","","290.599","0.008","","","","","","","","","","","","3","P 4/n m m :2","-P 4a 2a","129","","","","- C3 Cl N -","- C3 Cl N -","- C6 Cl2 N2 -","2","0.125","","Migliorati, Valentina; Ballirano, Paolo; Gontrani, Lorenzo; Russina, Olga; Caminiti, Ruggero","Crystal polymorphism of propylammonium chloride and structural properties of its mixture with water.","The journal of physical chemistry. B","2011","115","41","11805","11815","10.1021/jp206831d","powder diffraction","x-ray","1.5406","Kα~1~","","","","","","","","0.1467","","1.44","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""