# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-25T03:45:34+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 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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"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","301775","2025-08-18","14:01:16",""
"1502677","8.4016","0.0005","13.4207","0.0009","22.13","0.002","90","","90","","90","","2495.3","0.3","233","2","233","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C24 H42 N2 O2 -","- C24 H42 N2 O2 -","- C96 H168 N8 O8 -","4","1","","Corvis, Yohann; Négrier, Philippe; Lazerges, Mathieu; Massip, Stéphane; Léger, Jean-Michel; Espeau, Philippe","Lidocaine/L-menthol binary system: cocrystallization versus solid-state immiscibility.","The journal of physical chemistry. B","2010","114","16","5420","5426","10.1021/jp101303j","","","1.5418","CuKα","","0.0705","0.0485","","","0.1151","0.1225","","","","","","1.011","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502684","7.5854","0.0006","10.1921","0.0009","17.4297","0.0014","100.583","0.001","90.868","0.001","102.642","0.001","1290.32","0.18","243","2","243","2","","","","","","","","5","P -1","-P 1","2","H(C15H10O)2_AuCl4","Bis(9-Antraldehyde)hydrolium tetrachloricauric","","- C30 H21 Au Cl4 O2 -","- C30 H21 Au Cl4 O2 -","- C60 H42 Au2 Cl8 O4 -","2","1","","Hwang, In-Chul; Heo, Sung Woo; Singh, N. Jiten; Lee, Jung Woo; Chun, Young; Baek, Seung Bin; Jin, Kyeong Sik; Ree, Moonhor; Lee, Hee Cheon; Kim, Seung Bin; Kim, Kwang S.","Self-assembled thermally highly stable 1-dimensional proton arrays.","The journal of physical chemistry. B","2010","114","21","7216","7221","10.1021/jp101990f","","","0.71073","MoKα","","0.0517","0.0321","","","0.0734","0.0873","","","","","","0.987","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502685","24.538","0.003","28.186","0.003","18.9595","0.0019","90","","129.526","0.001","90","","10114.5","1.9","100","2","100","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C110 H76 Cl4 Cu F6 N4 P -","- C110 H76 Cl4 Cu F6 N4 P -","- C440 H304 Cl16 Cu4 F24 N16 P4 -","4","0.5","","Lockard, Jenny V.; Kabehie, Sanaz; Zink, Jeffrey I.; Smolentsev, Grigory; Soldatov, Alexander; Chen, Lin X.","Influence of ligand substitution on excited state structural dynamics in Cu(I) bisphenanthroline complexes.","The journal of physical chemistry. B","2010","114","45","14521","14527","10.1021/jp102278u","","","0.71073","MoKα","","0.0822","0.0574","","","0.1683","0.1807","","","","","","1.034","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502686","22.186","0.003","6.4852","0.0003","14.4065","0.0013","90","","122.621","0.015","90","","1745.8","0.4","100","2","100","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C10 H16 F12 N4 P2 -","- C10 H16 F12 N4 P2 -","- C40 H64 F48 N16 P8 -","4","0.5","","Lee, Minjae; Niu, Zhenbin; Slebodnick, Carla; Gibson, Harry W.","Structure and properties of N,N-alkylene bis(N'-alkylimidazolium) salts.","The journal of physical chemistry. B","2010","114","21","7312","7319","10.1021/jp102370j","","x-ray","0.71073","MoKα","","0.0358","0.0288","","","0.0759","0.078","","","","","","1.051","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502687","6.5214","0.0003","6.9156","0.0003","13.8874","0.0007","97.336","0.004","97.674","0.004","99.448","0.004","605.07","0.05","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C16 H28 F12 N4 P2 -","- C16 H28 F12 N4 P2 -","- C16 H28 F12 N4 P2 -","1","0.5","","Lee, Minjae; Niu, Zhenbin; Slebodnick, Carla; Gibson, Harry W.","Structure and properties of N,N-alkylene bis(N'-alkylimidazolium) salts.","The journal of physical chemistry. B","2010","114","21","7312","7319","10.1021/jp102370j","","x-ray","0.71073","MoKα","","0.0961","0.0517","","","0.1129","0.1269","","","","","","0.989","","","","has coordinates,has disorder","301775","2025-08-18","14:01:17",""
"1502692","13.8831","0.0003","17.7009","0.0003","18.0031","0.0003","97.4088","0.0007","106.035","0.0007","103.607","0.0007","4042.63","0.13","93.1","","93","2","","","","","","","","4","P -1","-P 1","2","","","","- C126 H66 N8 Zn -","- C111 H51 N5 Zn -","- C222 H102 N10 Zn2 -","2","1","","Yamada, Hiroko; Ohkubo, Kei; Kuzuhara, Daiki; Takahashi, Tetsuro; Sandanayaka, Atula S. D.; Okujima, Tetsuo; Ohara, Keishi; Ito, Osamu; Uno, Hidemitsu; Ono, Noboru; Fukuzumi, Shunichi","Synthesis, crystal structure, and photodynamics of π-expanded porphyrin-fullerene dyads synthesized by Diels-Alder reaction.","The journal of physical chemistry. B","2010","114","45","14717","14728","10.1021/jp102966x","","","1.54187","CuKα","","0.1061","0.0714","","","0.1614","0.1846","","","","","","1.002","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1502693","21.33","0.002","7.7725","0.0008","22.864","0.002","90","","100.666","0.002","90","","3725.1","0.6","150","2","150","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C27 H33 F6 N3 O13 P Ru3 -","- C27 H33 F6 N3 O13 P Ru3 -","- C108 H132 F24 N12 O52 P4 Ru12 -","4","1","","Goeltz, John C.; Benson, Eric E.; Kubiak, Clifford P.","Electronic structural effects in self-exchange reactions.","The journal of physical chemistry. B","2010","114","45","14729","14734","10.1021/jp103009b","","","0.71073","MoKα","","0.0613","0.0448","","","0.1002","0.1088","","","","","","1.068","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502694","14.657","0.006","18.3","0.008","17.958","0.008","90","","95.826","0.006","90","","4792","4","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C34 H35 Cl9 N2 O14 Ru3 -","- C34 H35 Cl9 N2 O14 Ru3 -","- C136 H140 Cl36 N8 O56 Ru12 -","4","1","","Goeltz, John C.; Benson, Eric E.; Kubiak, Clifford P.","Electronic structural effects in self-exchange reactions.","The journal of physical chemistry. B","2010","114","45","14729","14734","10.1021/jp103009b","","","0.71073","MoKα","","0.0529","0.0388","","","0.0866","0.0959","","","","","","1.051","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502695","8.6041","0.0002","7.8833","0.0001","18.1199","0.0003","90","","101.13","0.0008","90","","1205.93","0.04","293","2","293","2","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C24 H36 O8 -","- C24 H36 O8 -","- C48 H72 O16 -","2","0.5","","Balomenou, Ioanna; Kaloudi-Chantzea, Antonia; Bokias, Georgios; Kallitsis, Joannis K.; Raptopoulou, Catherine P.; Terzis, Aris; Pistolis, George","Medium effect on the geometric isomerism of a centrosymmetrically disubstituted naphthalene derivative with flexible methoxytriethylene glycol chains.","The journal of physical chemistry. B","2010","114","24","8181","8190","10.1021/jp103095z","","","1.5418","CuKα","","0.0631","0.0579","","","0.1666","0.1718","","","","","","1.109","","","","has coordinates","301775","2025-08-18","14:01:17",""
"1502700","4.909","0.001","11.892","0.002","23.014","0.005","90","","90","","90","","1343.5","0.5","298","2","298","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","Dilithium and thallium(I) propanoate","Dilithium and thallium(I) tripropanoate","","- C9 H15 Li2 O6 Tl -","- C9 H15 Li2 O6 Tl -","- C36 H60 Li8 O24 Tl4 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; da Silva, I.; Labrador, A.; Redondo, M. I.; García Pérez, M V; López-Andrés, S; Rodríguez Cheda, J A","Thermal and structural study of the crystal phases and mesophases in the lithium and thallium(i) propanoates and pentanoates binary systems: formation of mixed salts and stabilization of the ionic liquid crystal phase.","The journal of physical chemistry. B","2010","114","31","10075","10085","10.1021/jp1031702","","","0.9786","Synchrotron","","0.0558","0.052","","","0.128","0.1316","","","","","","1.114","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502701","7.302","0.0015","10.636","0.002","21.028","0.004","90","","90","","90","","1633.1","0.6","298","2","298","2","","","","","","","","4","P c a 21","P 2c -2ac","29","Thallium(I) propanoate","Thallium(I) propionoate","","- C3 H5 O2 Tl -","- C3 H5 O2 Tl -","- C36 H60 O24 Tl12 -","12","3","","Martínez Casado, F J; Ramos Riesco, M.; da Silva, I.; Labrador, A.; Redondo, M. I.; García Pérez, M V; López-Andrés, S; Rodríguez Cheda, J A","Thermal and structural study of the crystal phases and mesophases in the lithium and thallium(i) propanoates and pentanoates binary systems: formation of mixed salts and stabilization of the ionic liquid crystal phase.","The journal of physical chemistry. B","2010","114","31","10075","10085","10.1021/jp1031702","","","0.7513","Synchrotron","","0.0976","0.07","","","0.176","0.21","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502702","4.92085","0.00007","12.03031","0.00019","33.8289","0.0004","90","","91.3425","0.0012","90","","2002.1","0.05","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dilithium and thallium(I) propanoate","Dilithium and thallium(I) tripropanoate","","- C15 Li2 O6 Tl -","- C15 Li2 O6 Tl -","- C60 Li8 O24 Tl4 -","4","1","","Martínez Casado, F J; Ramos Riesco, M.; da Silva, I.; Labrador, A.; Redondo, M. I.; García Pérez, M V; López-Andrés, S; Rodríguez Cheda, J A","Thermal and structural study of the crystal phases and mesophases in the lithium and thallium(i) propanoates and pentanoates binary systems: formation of mixed salts and stabilization of the ionic liquid crystal phase.","The journal of physical chemistry. B","2010","114","31","10075","10085","10.1021/jp1031702","powder diffraction","","0.8266","Synchrotron","","","","","","","","","3.5258","1.0144","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502707","23.5711","0.0006","23.5711","0.0006","12.4361","0.0006","90","","90","","90","","6909.5","0.4","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H100 Cl N O32 -","- C20 H47 Cl0.621 N1.25 O41.597 -","- C80 H188 Cl2.484 N5 O166.388 -","4","0.5","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1167","0.1024","","","0.2853","0.2982","","","","","","1.061","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502708","23.5818","0.0006","23.5818","0.0006","12.4148","0.0007","90","","90","","90","","6903.9","0.5","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H100 Cl N O32 -","- C20 H46 Cl0.656 N1.25 O41.624 -","- C80 H184 Cl2.624 N5 O166.496 -","4","0.5","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1121","0.1003","","","0.2784","0.288","","","","","","1.084","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502709","23.5211","0.0007","23.5211","0.0007","12.488","0.0006","90","","90","","90","","6908.9","0.4","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H96 Cl N O30 -","- C16.3392 H36 Cl0.4928 N1.8 O33.144 -","- C81.696 H180 Cl2.464 N9 O165.72 -","5","0.625","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1602","0.1392","","","0.4385","0.4687","","","","","","2.052","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502710","23.488","0.004","23.488","0.004","12.529","0.002","90","","90","","90","","6912","2","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","tetrabutylammonium chloride TS I clathrate hydrate","tetrabutylammonium chloride clathrate hydrate","","- C16 H96 Cl N O30 -","- C16 H36 Cl0.5776 N O32.9472 -","- C80 H180 Cl2.888 N5 O164.736 -","5","0.625","","Rodionova, T.; Komarov, V.; Villevald, G.; Aladko, L.; Karpova, T.; Manakov, A.","Calorimetric and structural studies of tetrabutylammonium chloride ionic clathrate hydrates.","The journal of physical chemistry. B","2010","114","36","11838","11846","10.1021/jp103939q","","","0.71073","MoKα","","0.1515","0.1313","","","0.3536","0.3719","","","","","","1.047","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502715","35.166","0.002","8.308","0.005","22.479","0.001","90","","101.477","0.004","90","","6436","4","180","2","180","2","","","","","","","","6","C 1 2 1","C 2y","5","","","","- C54 H70 Cl4 Cu2 N12 O23 -","- C54 H70 Cl4 Cu2 N12 O23 -","- C216 H280 Cl16 Cu8 N48 O92 -","4","1","","Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.","Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.","The journal of physical chemistry. B","2010","114","36","11942","11948","10.1021/jp105528y","","","0.897","synchrotron","","0.1213","0.1077","","","0.3123","0.3342","","","","","","1.208","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502716","8.0644","0.0003","19.3905","0.0006","12.439","0.0004","90","","99.56","0.001","90","","1918.11","0.11","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C32 H38 Cl4 Cu2 N6 O12 -","- C32 H38 Cl4 Cu2 N6 O12 -","- C64 H76 Cl8 Cu4 N12 O24 -","2","0.5","","Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.","Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.","The journal of physical chemistry. B","2010","114","36","11942","11948","10.1021/jp105528y","","","0.71073","MoKα","","0.0783","0.0556","","","0.1128","0.1189","","","","","","1.127","","","","has coordinates,has disorder","301775","2025-08-18","14:01:17",""
"1502717","7.9762","0.0003","19.5479","0.0007","26.4798","0.0009","90","","93.901","0.001","90","","4119.1","0.3","180","2","180","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C33 H42 Cl4 Cu2 N6 O13 -","- C33 H42 Cl4 Cu2 N6 O13 -","- C132 H168 Cl16 Cu8 N24 O52 -","4","1","","Hirva, Pipsa; Nielsen, Anne; Bond, Andrew D.; McKenzie, Christine J.","Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in the ligand-modified LNA duplexes.","The journal of physical chemistry. B","2010","114","36","11942","11948","10.1021/jp105528y","","","0.71073","MoKα","","0.0897","0.0438","","","0.0923","0.1065","","","","","","1.02","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502718","15.419","0.004","15.464","0.005","15.612","0.004","102.72","0.014","102.012","0.012","104.309","0.015","3380.1","1.7","200","1","200","1","","","","","","","","3","P 1","P 1","1","","","","- C98.7 H140 O96.95 -","- C98.69 H140 O96.96 -","- C98.69 H140 O96.96 -","1","1","","Guerrero-Martínez, Andrés; Avila, David; Martínez-Casado, Francisco J; Ripmeester, John A.; Enright, Gary D.; De Cola, Luisa; Tardajos, Gloria","Solid crystal network of self-assembled cyclodextrin and nonionic surfactant pseudorotaxanes.","The journal of physical chemistry. B","2010","114","35","11489","11495","10.1021/jp105808j","","","0.71073","MoKα","","0.1466","0.0849","","","0.1986","0.2506","","","","","","1.051","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1502731","9.2829","0.0005","6.2367","0.0002","31.336","0.003","90","","95.449","0.007","90","","1806","0.2","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Theophyllinium salicylic-5-sulfonate dihydrate salt","","- C14 H18 N4 O10 S -","- C14 H18 N4 O10 S -","- C56 H72 N16 O40 S4 -","4","1","","Stevens, Joanna S.; Byard, Stephen J.; Muryn, Christopher A.; Schroeder, Sven L. M.","Identification of protonation state by XPS, solid-state NMR, and DFT: characterization of the nature of a new theophylline complex by experimental and computational methods.","The journal of physical chemistry. B","2010","114","44","13961","13969","10.1021/jp106465u","","","0.71073","MoKα","","0.0669","0.0525","","","0.1224","0.1276","","","","","","1.161","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502747","7.0295","0.0001","8.7268","0.0001","12.5523","0.0002","73.754","0.001","81.99","0.001","78.751","0.001","722.127","0.018","223","2","223","2","","","","","","","","4","P -1","-P 1","2","","","","- C15 H15 N3 O4 -","- C15 H15 N3 O4 -","- C30 H30 N6 O8 -","2","1","","Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.","The journal of physical chemistry. B","2010","114","1","321","329","10.1021/jp907521j","","","1.54178","CuKα","","0.0447","0.0433","","","0.1206","0.1221","","","","","","1.054","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502748","12.7765","0.0007","18.7383","0.0009","6.5565","0.0004","90","","99.574","0.002","90","","1547.83","0.15","223","2","223","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C18 H17 N3 O2 -","- C18 H17 N3 O2 -","- C72 H68 N12 O8 -","4","1","","Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.","The journal of physical chemistry. B","2010","114","1","321","329","10.1021/jp907521j","","","1.54178","CuKα","","0.0574","0.0555","","","0.1393","0.1401","","","","","","1.037","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502749","13.345","0.001","14.802","0.001","10.621","0.001","90","","101.17","0.01","90","","2058.3","0.3","223","2","223","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H22 N2 O3 -","- C24 H22 N2 O3 -","- C96 H88 N8 O12 -","4","1","","Ghosh, Kumaresh; Sen, Tanushree; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula","trans-Pyridyl and naphthyridyl cinnamides as alternatives for urea in complexation of carboxylic acid and formation of water-templated assemblies in the solid state.","The journal of physical chemistry. B","2010","114","1","321","329","10.1021/jp907521j","","","1.54178","CuKα","","0.0412","0.0389","","","0.1033","0.1055","","","","","","1.063","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502750","21.027","0.006","5.4802","0.0011","23.594","0.006","90","","111.274","0.008","90","","2533.5","1.1","223","2","223","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C18 H14 F6 N2 O7 S6 -","- C18 H14 F6 N2 O7 S6 -","- C72 H56 F24 N8 O28 S24 -","4","0.5","","Zhu, Qin-Yu; Huo, Li-Bin; Qin, Yu-Rong; Zhang, Ya-Ping; Lu, Zhe-Jun; Wang, Jin-Po; Dai, Jie","Triadic intramolecular charge transfer compound of tetrathiafulvalene exhibiting multicolor solvatochromism.","The journal of physical chemistry. B","2010","114","1","361","367","10.1021/jp908399r","","","0.71075","MoKα","","0.1108","0.081","","","0.1816","0.204","","","","","","1.019","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502754","13.223","0.009","4.161","0.003","19.785","0.014","90","","96.339","0.01","90","","1081.9","1.3","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","2,6-diiodothieno[3,3-b:2',3'-d]thiophene","","- C8 H2 I2 S3 -","- C8 H2 I2 S3 -","- C32 H8 I8 S12 -","4","1","","Sánchez-Carrera, Roel S; Odom, Susan A.; Kinnibrugh, Tiffany L.; Sajoto, Tissa; Kim, Eung-Gun; Timofeeva, Tatiana V.; Barlow, Stephen; Coropceanu, Veaceslav; Marder, Seth R.; Brédas, Jean-Luc","Electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene molecule and crystal: a joint experimental and theoretical study.","The journal of physical chemistry. B","2010","114","2","749","755","10.1021/jp909164w","","","0.71073","MoKα","","0.0939","0.0635","","","0.1397","0.1521","","","","","","1.052","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502755","8.7992","0.0001","8.8626","0.0001","13.2711","0.0002","101.683","0.001","91.357","0.001","111.848","0.001","935.09","0.02","295","2","295","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H14 N4 O2 -","- C22 H14 N4 O2 -","- C44 H28 N8 O4 -","2","1","","Yang, Chih-Chiang; Hsu, Chia-Jung; Chou, Pi-Tai; Cheng, Hsu Chun; Su, Yuhlong Oliver; Leung, Man-kit","Excited state luminescence of multi-(5-phenyl-1,3,4-oxadiazo-2-yl)benzenes in an electron-donating matrix: exciplex or electroplex?","The journal of physical chemistry. B","2010","114","2","756","768","10.1021/jp9093063","","","0.71073","MoKα","","0.0655","0.0427","","","0.1073","0.124","","","","","","1.076","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502756","5.404","0.0001","16.068","0.0003","20.4562","0.0004","90","","90","","90","","1776.24","0.06","295","2","295","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C22 H14 N4 O2 -","- C22 H14 N4 O2 -","- C88 H56 N16 O8 -","4","1","","Yang, Chih-Chiang; Hsu, Chia-Jung; Chou, Pi-Tai; Cheng, Hsu Chun; Su, Yuhlong Oliver; Leung, Man-kit","Excited state luminescence of multi-(5-phenyl-1,3,4-oxadiazo-2-yl)benzenes in an electron-donating matrix: exciplex or electroplex?","The journal of physical chemistry. B","2010","114","2","756","768","10.1021/jp9093063","","","0.71073","MoKα","","0.073","0.0518","","","0.1328","0.152","","","","","","1.119","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502759","16.5638","0.0003","7.514","0.0001","20.8421","0.0004","90","","99.4965","0.0013","90","","2558.47","0.08","93.1","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C15 H16 O2 S -","- C15 H12 O2 S -","- C120 H96 O16 S8 -","8","2","","Usman, Anwar; Asahi, Tsuyoshi; Sugiyama, Teruki; Masuhara, Hiroshi; Tohnai, Norimitsu; Miyata, Mikiji","Photochemical reaction of p-hydroxycinnamic-thiophenyl ester in the microcrystalline state.","The journal of physical chemistry. B","2010","114","45","14233","14240","10.1021/jp909850r","","","1.54187","CuKα","","","0.0651","","","","0.1915","","","","","","1.015","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1502763","8.239","0.0006","11.075","0.0008","13.52","0.0008","103.205","0.004","106.017","0.002","105.297","0.006","1081.7","0.14","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H23 Cl2 N3 O3 -","- C22 H21 Cl2 N3 O3 -","- C44 H42 Cl4 N6 O6 -","2","1","","Das, Amrita; Jana, Atish Dipankar; Seth, Saikat Kumar; Dey, Biswajit; Choudhury, Somnath Ray; Kar, Tanusree; Mukhopadhyay, Subrata; Singh, N. Jiten; Hwang, In-Chul; Kim, Kwang S.","Intriguing pi(+)-pi Interaction in crystal packing.","The journal of physical chemistry. B","2010","114","12","4166","4170","10.1021/jp910129u","","","0.71073","MoKα","","0.0579","0.0537","","","0.1605","0.1649","","","","","","1.103","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1502764","8.2416","0.001","11.2464","0.0014","13.9496","0.0019","104.279","0.008","106.169","0.01","105.466","0.011","1122.6","0.3","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H23 Br2 N3 O3 -","- C22 H23 Br2 N3 O3 -","- C44 H46 Br4 N6 O6 -","2","1","","Das, Amrita; Jana, Atish Dipankar; Seth, Saikat Kumar; Dey, Biswajit; Choudhury, Somnath Ray; Kar, Tanusree; Mukhopadhyay, Subrata; Singh, N. Jiten; Hwang, In-Chul; Kim, Kwang S.","Intriguing pi(+)-pi Interaction in crystal packing.","The journal of physical chemistry. B","2010","114","12","4166","4170","10.1021/jp910129u","","","0.71073","MoKα","","0.0771","0.0496","","","0.1156","0.1261","","","","","","1.047","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502765","16.698","0.003","10.5516","0.0019","16.706","0.003","90","","98.437","0.002","90","","2911.6","0.9","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C40 H28 O2 -","- C40 H28 O2 -","- C160 H112 O8 -","4","0.5","","Wang, Weizhi; Lin, Tingting; Wang, Min; Liu, Tian-Xi; Ren, Lulu; Chen, Dan; Huang, Shu","Aggregation emission properties of oligomers based on tetraphenylethylene.","The journal of physical chemistry. B","2010","114","18","5983","5988","10.1021/jp911311j","","","0.71073","MoKα","","0.0527","0.0381","","","0.0939","0.1029","","","","","","1.04","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502766","10.9819","0.0004","12.2293","0.0004","15.9624","0.0007","78.216","0.002","85.799","0.002","72.961","0.002","2006.26","0.13","296","2","296","2","","","","","","","","3","P -1","-P 1","2","","","","- C54 H36 O4 -","- C54 H36 O4 -","- C108 H72 O8 -","2","1","","Wang, Weizhi; Lin, Tingting; Wang, Min; Liu, Tian-Xi; Ren, Lulu; Chen, Dan; Huang, Shu","Aggregation emission properties of oligomers based on tetraphenylethylene.","The journal of physical chemistry. B","2010","114","18","5983","5988","10.1021/jp911311j","","","0.71073","MoKα","","0.0791","0.0481","","","0.1139","0.1292","","","","","","1.044","","","","has coordinates","301775","2025-08-18","14:01:18",""
"1502768","7.146","0.0009","11.1812","0.0014","11.602","0.0014","88.373","0.002","81.837","0.002","74.342","0.002","883.52","0.19","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H36 Cl2 Mg N8 O18 -","- C26 H36 Cl2 Mg N8 O18 -","- C26 H36 Cl2 Mg N8 O18 -","1","0.5","","Das, Amrita; Choudhury, Somnath Ray; Dey, Biswajit; Yalamanchili, Sampath Kumar; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata; Estarellas, Carolina; Frontera, Antonio","Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.","The journal of physical chemistry. B","2010","114","15","4998","5009","10.1021/jp911884x","","","0.71073","MoKα","","0.0487","0.0443","","","0.1079","0.1109","","","","","","1.059","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1502769","7.534","0.003","9.052","0.004","10.428","0.004","93.37","0.008","93.118","0.008","112.237","0.007","654.9","0.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C18 H34 Mg N4 O14 -","- C18 H34 Mg N4 O14 -","- C18 H34 Mg N4 O14 -","1","0.5","","Das, Amrita; Choudhury, Somnath Ray; Dey, Biswajit; Yalamanchili, Sampath Kumar; Helliwell, Madeleine; Gamez, Patrick; Mukhopadhyay, Subrata; Estarellas, Carolina; Frontera, Antonio","Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions.","The journal of physical chemistry. B","2010","114","15","4998","5009","10.1021/jp911884x","","","0.71073","MoKα","","0.072","0.0529","","","0.1298","0.1388","","","","","","1.002","","","","has coordinates","176432","2020-10-21","18:00:00",""
"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",""
"1505061","7.1338","0.0004","14.2416","0.0008","12.8338","0.0006","90","","104.758","0.003","90","","1260.86","0.12","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H18 N2 O5 S -","- C9 H18 N2 O5 S -","- C36 H72 N8 O20 S4 -","4","1","","Nockemann, Peter; Thijs, Ben; Driesen, Kris; Janssen, Colin R.; Van Hecke, Kristof; Van Meervelt, Luc; Kossmann, Simone; Kirchner, Barbara; Binnemans, Koen","Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities.","The journal of physical chemistry. B","2007","111","19","5254","5263","10.1021/jp068446a","","","1.54178","CuKα","","0.0635","0.0579","","","0.1473","0.1533","","","","","","1.063","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505062","25.654","0.003","10.4439","0.001","10.2801","0.0012","90","","90","","90","","2754.3","0.5","100","2","100","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H18 N2 O4 S -","- C12 H18 N2 O4 S -","- C96 H144 N16 O32 S8 -","8","1","","Nockemann, Peter; Thijs, Ben; Driesen, Kris; Janssen, Colin R.; Van Hecke, Kristof; Van Meervelt, Luc; Kossmann, Simone; Kirchner, Barbara; Binnemans, Koen","Choline saccharinate and choline acesulfamate: ionic liquids with low toxicities.","The journal of physical chemistry. B","2007","111","19","5254","5263","10.1021/jp068446a","","","1.54178","CuKα","","0.0747","0.0535","","","0.1353","0.153","","","","","","1.071","","","","has coordinates,has disorder","301775","2025-08-18","14:03:02",""
"1505064","5.6794","0.0001","18.1714","0.0008","21.4441","0.0001","90","","96.877","0.0007","90","","2197.17","0.1","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C42 H54 Cl6 N2 O2 -","- C42 H54 Cl6 N2 O2 -","- C84 H108 Cl12 N4 O4 -","2","0.5","","Wang, Jia; Zhao, Yunfeng; Dou, Chuandong; Sun, Hui; Xu, Peng; Ye, Kaiqi; Zhang, Jingying; Jiang, Shimei; Li, Fei; Wang, Yue","Alkyl and dendron substituted quinacridones: synthesis, structures, and luminescent properties.","The journal of physical chemistry. B","2007","111","19","5082","5089","10.1021/jp068646m","","","0.71073","MoKα","","0.2711","0.0475","","","0.1053","0.1782","","","","","","0.679","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505066","10.241","0.003","10.262","0.003","12.302","0.003","96.838","0.005","94.763","0.005","98.469","0.005","1263","0.6","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C25 H14 Cl4 N2 O10 -","- C25 H14 Cl4 N2 O10 -","- C50 H28 Cl8 N4 O20 -","2","1","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.0906","0.0538","","","0.1158","0.1282","","","","","","0.926","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505067","10.188","0.003","10.745","0.003","10.888","0.003","72.261","0.006","66.57","0.006","83.284","0.006","1041.6","0.5","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H21 Cl N O7 -","- C22 H21 Cl N O7 -","- C44 H42 Cl2 N2 O14 -","2","1","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.2275","0.0485","","","0.0738","0.1083","","","","","","0.629","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505068","10.422","0.003","10.711","0.003","10.787","0.003","87.701","0.007","74.392","0.006","89.976","0.007","1158.7","0.6","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H16 Cl4 N2 O6 -","- C21 H16 Cl4 N2 O6 -","- C42 H32 Cl8 N4 O12 -","2","1","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.1646","0.0856","","","0.1347","0.1499","","","","","","1.184","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505069","6.5845","0.0015","5.2356","0.0012","9.99","0.002","90","","95.582","0.004","90","","342.76","0.13","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C8 H6 O4 -","- C8 H6 O4 -","- C16 H12 O8 -","2","0.5","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.0455","0.0425","","","0.1193","0.1223","","","","","","1.051","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505070","7.982","0.0015","7.9976","0.0016","10.609","0.002","96.96","0.003","107.75","0.003","110.499","0.003","584.1","0.2","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C8 H6 Cl6 O4 Sb -","- C8 H6 Cl6 O4 Sb -","- C16 H12 Cl12 O8 Sb2 -","2","1","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.0686","0.0641","","","0.2027","0.2067","","","","","","1.128","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505071","5.8509","0.0009","6.7912","0.001","7.6199","0.0012","75.221","0.003","85.481","0.003","79.402","0.003","287.6","0.08","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C12 H14 O4 -","- C12 H14 O4 -","- C12 H14 O4 -","1","0.5","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.0611","0.0579","","","0.1997","0.2011","","","","","","1.33","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505072","7.8863","0.0013","14.082","0.002","14.387","0.002","113.899","0.003","101.326","0.003","91.302","0.003","1423","0.4","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C19 H22 Cl6 N0 O4 Sb -","- C19 H22 Cl6 O4 Sb -","- C38 H44 Cl12 O8 Sb2 -","2","1","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.0444","0.0339","","","0.066","0.0683","","","","","","0.911","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505073","10.448","0.005","8.208","0.004","17.462","0.008","90","","95.726","0.01","90","","1490","1.2","173","2","173","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C16 H16 N6 -","- C16 H16 N6 -","- C64 H64 N24 -","4","1","","Sun, Duoli; Rosokha, Sergiy V.; Kochi, Jay K.","Reversible interchange of charge-transfer versus electron-transfer states in organic electron transfer via cross-exchanges between diamagnetic (donor/acceptor) dyads.","The journal of physical chemistry. B","2007","111","24","6655","6666","10.1021/jp068994o","","","0.71073","MoKα","","0.1267","0.0588","","","0.128","0.1477","","","","","","0.891","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505078","9.7418","0.0014","9.7418","0.0014","9.7418","0.0014","90","","90","","90","","924.5","0.2","223","2","223","2","","","","","","","","4","P a -3","-P 2ac 2ab 3","205","","closo-1-phospha-7-carbadodecaborane","","- C H11 B10 P -","- C0.99996 H11 B9.99996 P0.99996 -","- C3.99984 H44.0002 B39.9998 P3.99984 -","4","0.166667","","Balaz, Snjezana; Caruso, A. N.; Platt, N. P.; Dimov, D. I.; Boag, N. M.; Brand, J. I.; Losovyj, Ya B.; Dowben, P. A.","The influence of the molecular dipole on the electronic structure of isomeric icosahedral dicarbadodecaborane and phosphacarbadodecaborane molecular films.","The journal of physical chemistry. B","2007","111","25","7009","7016","10.1021/jp0703760","","","0.71073","MoKα","","0.0545","0.0445","","","0.1288","0.1369","","","","","","1.141","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505080","12.069","0.003","12.069","0.003","12.069","0.003","90","","90","","90","","1758","0.8","173","2","173","2","","","","","","","","3","P m -3 n","-P 4n 2 3","223","Trimethylene oxide hydrate","","","- C3 H21.33 O8.67 -","- C3.12 H21.5733 O8.70667 -","- C18.72 H129.44 O52.24 -","6","0.125","","Udachin, Konstantin A.; Ratcliffe, Christopher I.; Ripmeester, John A.","Structure, dynamics and ordering in structure i ether clathrate hydrates from single-crystal X-ray diffraction and 2H NMR spectroscopy.","The journal of physical chemistry. B","2007","111","39","11366","11372","10.1021/jp071342v","","","0.7107","MoKα","","0.0182","0.0138","","","0.0375","0.0386","","","","","","1.238","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505081","11.9454","0.0019","11.9454","0.0019","11.9454","0.0019","90","","90","","90","","1704.5","0.5","173","2","173","2","","","","","","","","3","P m -3 n","-P 4n 2 3","223","Ehyleneoxide hydrate","","","- C2.28 H19.9 O8.81 -","- C2.4 H20.6133 O8.86667 -","- C14.4 H123.68 O53.2 -","6","0.125","","Udachin, Konstantin A.; Ratcliffe, Christopher I.; Ripmeester, John A.","Structure, dynamics and ordering in structure i ether clathrate hydrates from single-crystal X-ray diffraction and 2H NMR spectroscopy.","The journal of physical chemistry. B","2007","111","39","11366","11372","10.1021/jp071342v","","","0.71073","MoKα","","0.0237","0.0125","","","0.0349","0.0456","","","","","","0.58","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1505085","9.6751","0.0012","10.2214","0.0012","10.6522","0.0013","90","","96.993","0.002","90","","1045.6","0.2","100","2","100","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C28 H24 O2 -","- C28 H24 O2 -","- C56 H48 O4 -","2","1","","Tong, Hui; Hong, Yuning; Dong, Yongqiang; Häussler, Matthias; Li, Zhen; Lam, Jacky W. Y.; Dong, Yuping; Sung, Herman H.-Y.; Williams, Ian D.; Tang, Ben Zhong","Protein detection and quantitation by tetraphenylethene-based fluorescent probes with aggregation-induced emission characteristics.","The journal of physical chemistry. B","2007","111","40","11817","11823","10.1021/jp073147m","","","0.71073","MoKα","","0.0498","0.0392","","","0.0891","0.0949","","","","","","1.012","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1505086","8.1775","0.0005","11.2472","0.0006","11.474","0.0006","90","","100.745","0.001","90","","1036.81","0.1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","tetramethylimidazolidinium dichloride","","","- C7 H18 Cl2 N2 -","- C7 H18 Cl2 N2 -","- C28 H72 Cl8 N8 -","4","1","","Regler, Brian P.; Emge, Thomas J.; Elliott, James J.; Sauers, Ronald R.; Potenza, Joseph A.; Romsted, Laurence S.","Structural, infrared, and density functional theory studies of N,N,N',N'-Tetramethylimidazolidinium dichloride: a model for cation-anion association of headgroups and counterions in the interfacial regions of gemini micelles.","The journal of physical chemistry. B","2007","111","49","13668","13674","10.1021/jp073260c","","","0.71073","MoKα","","0.0247","0.0223","","","0.0567","0.0578","","","","","","1.006","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505087","8.3743","0.0006","12.0821","0.0008","9.6014","0.0008","90","","104.59","0.007","90","","940.13","0.12","140","2","140","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C6 H11 I N2 O -","- C6 H11 I N2 O -","- C24 H44 I4 N8 O4 -","4","1","","Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.","Revisiting ether-derivatized imidazolium-based ionic liquids.","The journal of physical chemistry. B","2007","111","34","10095","10108","10.1021/jp073419l","","","0.71073","MoKα","","0.0276","0.0249","","","0.0636","0.0647","","","","","","1.049","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505088","9.4059","0.0005","16.3399","0.0009","13.6066","0.0007","90","","91.547","0.004","90","","2090.46","0.19","140","2","140","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C7 H13 I N2 O -","- C7 H13 I N2 O -","- C56 H104 I8 N16 O8 -","8","2","","Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.","Revisiting ether-derivatized imidazolium-based ionic liquids.","The journal of physical chemistry. B","2007","111","34","10095","10108","10.1021/jp073419l","","","0.71073","MoKα","","0.0334","0.0281","","","0.0717","0.0735","","","","","","1.02","","","","has coordinates,has disorder","301775","2025-08-18","14:03:02",""
"1505089","15.2411","0.0014","8.2598","0.0007","32.681","0.002","90","","90","","90","","4114.2","0.6","140","2","140","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C7 H13 I N2 O -","- C7 H13 I N2 O -","- C112 H208 I16 N32 O16 -","16","4","","Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.","Revisiting ether-derivatized imidazolium-based ionic liquids.","The journal of physical chemistry. B","2007","111","34","10095","10108","10.1021/jp073419l","","","0.71073","MoKα","","0.0722","0.0558","","","0.119","0.1313","","","","","","1.022","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505090","9.5223","0.0005","8.0828","0.0004","15.406","0.0012","90","","106.029","0.005","90","","1139.65","0.12","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H15 I N2 O2 -","- C8 H15 I N2 O2 -","- C32 H60 I4 N8 O8 -","4","1","","Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.","Revisiting ether-derivatized imidazolium-based ionic liquids.","The journal of physical chemistry. B","2007","111","34","10095","10108","10.1021/jp073419l","","","0.71073","MoKα","","0.0164","0.0134","","","0.027","0.0285","","","","","","1.135","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505091","7.155","0.0012","14.609","0.003","11.88","0.003","90","","105.698","0.016","90","","1195.5","0.4","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C9 H17 Br N2 O2 -","- C9 H17 Br N2 O2 -","- C36 H68 Br4 N8 O8 -","4","1","","Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.","Revisiting ether-derivatized imidazolium-based ionic liquids.","The journal of physical chemistry. B","2007","111","34","10095","10108","10.1021/jp073419l","","","0.71073","MoKα","","0.0985","0.0583","","","0.1207","0.1378","","","","","","1.155","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505092","9.7948","0.0013","13.0859","0.0012","9.9372","0.0014","90","","103.711","0.012","90","","1237.4","0.3","140","2","140","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C9 H17 I N2 O2 -","- C9 H17 I N2 O2 -","- C36 H68 I4 N8 O8 -","4","1","","Fei, Zhaofu; Ang, Wee Han; Zhao, Dongbin; Scopelliti, Rosario; Zvereva, Elena E.; Katsyuba, Sergey A.; Dyson, Paul J.","Revisiting ether-derivatized imidazolium-based ionic liquids.","The journal of physical chemistry. B","2007","111","34","10095","10108","10.1021/jp073419l","","","0.71073","MoKα","","0.0578","0.0498","","","0.1355","0.14","","","","","","1.166","","","","has coordinates,has disorder","301775","2025-08-18","14:03:02",""
"1505102","19.194","0.004","11.297","0.002","10.366","0.002","90","","95.35","0.03","90","","2237.9","0.8","150","2","150","2","","","","","","","Synthesized by the authors. See text","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H8 N2 S2 -","- C12 H8 N2 S2 -","- C96 H64 N16 S16 -","8","2","","Dufresne, Stéphane; Hanan, Garry S.; Skene, W. G.","Preparation, photophysics, and electrochemistry of segmented comonomers consisting of thiophene and pyrimidine units: new monomers for hybrid copolymers.","The journal of physical chemistry. B","2007","111","39","11407","11418","10.1021/jp075259j","","","1.54178","CuKα","","0.0451","0.039","","","0.1088","0.1123","","","","","","1.061","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505104","20.0578","0.0004","19.9466","0.0004","13.407","0.0003","90","","90","","90","","5363.94","0.19","293","","293","","","","","","","","reaction solution","5","P n m a","-P 2ac 2n","62","TPA-Silicalite-1","catena-(octatetraconta-oxa-tricosa-silicon tetra-n-propyl-ammonium hydroxide)","","- C12 H29 N O49 Si24 -","- C12 N O49 Si24 -","- C48 N4 O196 Si96 -","4","0.5","","Schmidt, Wolfgang; Wilczok, Ursula; Weidenthaler, Claudia; Medenbach, Olaf; Goddard, Richard; Buth, Gernot; Cepak, Alexander","Preparation and morphology of pyramidal MFI single-crystal segments.","The journal of physical chemistry. B","2007","111","48","13538","13543","10.1021/jp075934p","","","1.54188","CuKα","","0.1166","0.0663","","","0.1826","0.2308","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505105","20.0837","0.0009","19.97","0.0009","13.4146","0.0004","90","","90","","90","","5380.2","0.4","293","","293","","","","","","","","reaction solution","5","P n m a","-P 2ac 2n","62","TPA ZSM-5","tetra-n-propyl-ammonium hydroxide tecto-alumosilicate","","- C12 H29 N O49 Si24 -","- C12 N O49 Si24 -","- C48 N4 O196 Si96 -","4","0.5","","Schmidt, Wolfgang; Wilczok, Ursula; Weidenthaler, Claudia; Medenbach, Olaf; Goddard, Richard; Buth, Gernot; Cepak, Alexander","Preparation and morphology of pyramidal MFI single-crystal segments.","The journal of physical chemistry. B","2007","111","48","13538","13543","10.1021/jp075934p","","","0.71073","MoKα","","0.1739","0.0819","","","0.1746","0.218","","","","","","1.018","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505106","13.382","0.003","20.125","0.005","19.89","0.005","90","","90.547","0.006","90","","5356","2","293","","293","","","","","","","","reaction solution","2","P 1 21/n 1","-P 2yn","14","ZSM-5","catena-(alumosilicate)","","- O2 Si -","- O2 Si -","- O192 Si96 -","96","24","","Schmidt, Wolfgang; Wilczok, Ursula; Weidenthaler, Claudia; Medenbach, Olaf; Goddard, Richard; Buth, Gernot; Cepak, Alexander","Preparation and morphology of pyramidal MFI single-crystal segments.","The journal of physical chemistry. B","2007","111","48","13538","13543","10.1021/jp075934p","","","0.8","synchrotronradiation","","0.0911","0.0723","","","0.176","0.184","","","","","","1.212","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505689","8.745","0.004","10.993","0.005","10.41","0.005","90","","102.383","0.002","90","","977.5","0.8","148.1","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H12 Cl N3 -","- C8 H12 Cl N3 -","- C32 H48 Cl4 N12 -","4","1","","Saha, Satyen; Hamaguchi, Hiro-o","Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.","The journal of physical chemistry. B","2006","110","6","2777","2781","10.1021/jp053817t","","","0.7107","MoKα","","","0.034","","","","0.082","","","","","","1.092","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505690","7.216","0.001","13.874","0.002","10.896","0.002","90","","99.055","0.005","90","","1077.3","0.3","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[nbmim]Cl.H2O","1-butyronitrile-3-methylimidazolium chloride. H2O","","- C8 H14 Cl N3 O -","- C8 H14 Cl N3 O -","- C32 H56 Cl4 N12 O4 -","4","1","","Saha, Satyen; Hamaguchi, Hiro-o","Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.","The journal of physical chemistry. B","2006","110","6","2777","2781","10.1021/jp053817t","","","0.71069","MoKα","","0.0553","0.0532","","","0.1534","0.1569","","","","","","1.07","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505691","7.866","0.002","7.928","0.002","9.05","0.002","87.38","0.006","87.004","0.006","75.926","0.005","546.4","0.2","143.1","","","","","","","","","","","4","P -1","-P 1","2","","","","- C8 H12 I N3 -","- C8 H12 I N3 -","- C16 H24 I2 N6 -","2","1","","Saha, Satyen; Hamaguchi, Hiro-o","Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids.","The journal of physical chemistry. B","2006","110","6","2777","2781","10.1021/jp053817t","","","0.7107","MoKα","","","0.029","","","","0.087","","","","","","1.064","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505692","14.257","0.004","38.099","0.01","16.146","0.004","90","","105.981","0.005","90","","8431","4","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C64 H67 N6 O25.5 S4 -","- C64 H47 N6 O25.25 S4 -","- C256 H188 N24 O101 S16 -","4","1","","Liu, Yu; Guo, Dong-Sheng; Zhang, Heng-Yi; Ma, Yu-Hong; Yang, En-Cui","The structure and thermodynamics of calix[n]arene complexes with dipyridines and phenanthroline in aqueous solution studied by microcalorimetry and NMR spectroscopy.","The journal of physical chemistry. B","2006","110","7","3428","3434","10.1021/jp0545703","","","0.71073","MoKα","","0.2965","0.1654","","","0.3793","0.4583","","","","","","1.236","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1505693","25.09153","0.00018","25.09153","","25.09153","","90","","90","","90","","15797.2","0.11","5","","","","","","","","","","","4","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al2.75 Na2.59 O12 Si3.25 -","- Al2.7522 Na2.5885 O12 Si3.2478 -","- Al88.0704 Na82.832 O384 Si103.93 -","32","0.333333","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.02326","","1.91","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505694","25.10741","0.00016","25.10741","","25.10741","","90","","90","","90","","15827.3","0.1","5","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al0.92 D0.38 Na0.91 O4.19 Si1.08 -","- Al0.9174 D0.3798 Na0.906333 O4.18967 Si1.0826 -","- Al88.0704 D36.4608 Na87.008 O402.208 Si103.93 -","96","1","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.01929","","1.81","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505695","25.10442","0.00014","25.10442","","25.10442","","90","","90","","90","","15821.6","0.09","5","","","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al0.92 D0.89 Na0.84 O4.45 Si1.08 -","- Al0.9174 D0.8924 Na0.8435 O4.44607 Si1.0826 -","- Al88.0704 D85.6704 Na80.976 O426.822 Si103.93 -","96","1","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.0163","","1.5","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505696","25.05049","0.00015","25.05049","","25.05049","","90","","90","","90","","15719.9","0.09","5","","5","","","","","","","","","5","F d -3 :2","-F 2uv 2vw 3","203","NaX","","","- Al2.75 D4.1 Na2.92 O14.05 Si3.25 -","- Al2.7522 D4.0998 Na2.9195 O14.0503 Si3.2478 -","- Al88.0704 D131.194 Na93.424 O449.61 Si103.93 -","32","0.333333","","Hunger, Jens; Beta, Ilir A.; Böhlig, Heinz; Ling, Chris; Jobic, Herve; Hunger, Bernd","Adsorption structures of water in NaX studied by DRIFT spectroscopy and neutron powder diffraction.","The journal of physical chemistry. B","2006","110","1","342","353","10.1021/jp054636u","powder diffraction","neutron","2.4","","","","","","","","","0.0194","","1.49","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1505697","12.905","0.002","21.344","0.004","5.1279","0.001","90","","90","","90","","1412.5","0.4","150","2","150","2","","","","","","","","3","C 2 2 21","C 2c 2","20","","","","- F1.28 O48 Si24 -","- F1.28 O48 Si24 -","- F1.28 O48 Si24 -","1","0.125","","Burton, Allen; Darton, Richard J.; Davis, Mark E.; Hwang, Song-Jong; Morris, Russell E.; Ogino, Isao; Zones, Stacey I.","Structure-directing agent location and non-centrosymmetric structure of fluoride-containing zeolite SSZ-55.","The journal of physical chemistry. B","2006","110","11","5273","5278","10.1021/jp054950o","","","0.6897","synchrotron","","0.0403","0.0388","","","0.1079","0.1085","","","","","","1.109","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505699","14.138","0.004","5.0768","0.0018","14.813","0.005","90","","99.545","0.002","90","","1048.5","0.6","293","1","293","1","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1-H-pyrrole-2-carboxylic acid amide","","- C5 H6 N2 O -","- C5 H6 N2 O -","- C40 H48 N16 O8 -","8","1","","Grabowski, Sławomir J; Dubis, Alina T.; Palusiak, Marcin; Leszczynski, Jerzy","Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa).","The journal of physical chemistry. B","2006","110","12","5875","5882","10.1021/jp055334v","","","0.71069","MoKα","","","0.0277","","","","0.0777","","","","","","0.877","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505700","12.12","0.03","20.95","0.05","27.35","0.05","90.87","0.19","91.28","0.18","103.59","0.18","6747","3","296.1","","","","","","","","","","","6","P -1","-P 1","2","","","","- C22 H32 Li Ni O8 S10 -","- C22 H32 Li Ni O8 S10 -","- C176 H256 Li8 Ni8 O64 S80 -","8","4","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0995","","","","0.3736","","","","","","1.065","","","","has coordinates","210235","2020-10-21","18:00:00",""
"1505701","30.03","0.04","11.327","0.017","10.357","0.019","90","","106.47","0.05","90","","3378","9","100.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 Na Ni O8 S10 -","- C22 H32 Na Ni O8 S10 -","- C88 H128 Na4 Ni4 O32 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0599","","","","0.2002","","","","","","1.066","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505702","10.477","0.015","11.588","0.02","14.498","0.017","90","","92.58","0.04","90","","1758","4","296.1","","","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C22 H32 Na Ni O8 S10 -","- C22 H32 Na Ni O8 S10 -","- C44 H64 Na2 Ni2 O16 S20 -","2","0.25","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0862","","","","0.2908","","","","","","1.201","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505703","29.872","0.01","11.268","0.006","10.309","0.005","90","","106.376","0.017","90","","3329","3","93.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 K Ni O8 S10 -","- C22 H32 K Ni O8 S10 -","- C88 H128 K4 Ni4 O32 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0206","","","","0.0519","","","","","","0.978","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505704","10.472","0.016","11.584","0.014","14.494","0.015","90","","92.61","0.04","90","","1756","4","296.1","","","","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C22 H32 K Ni O8 S10 -","- C22 H32 K Ni O8 S10 -","- C44 H64 K2 Ni2 O16 S20 -","2","0.25","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0423","","","","0.1385","","","","","","1.105","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505705","30.614","0.015","11.144","0.006","10.275","0.004","90","","106.24","0.018","90","","3366","3","100.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 Ni O8 Rb S10 -","- C22 H32 Ni O8 Rb S10 -","- C88 H128 Ni4 O32 Rb4 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0338","","","","0.0801","","","","","","1.051","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505706","31.19","0.05","11.346","0.014","10.41","0.013","90","","107.04","0.05","90","","3522","8","298.1","","","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C22 H32 Ni O8 Rb S10 -","- C22 H32 Ni O8 Rb S10 -","- C88 H128 Ni4 O32 Rb4 S40 -","4","0.5","","Akutagawa, Tomoyuki; Motokizawa, Takeshi; Matsuura, Kazumasa; Nishihara, Sadafumi; Noro, Shin-ichiro; Nakamura, Takayoshi","Structural phase transition of magnetic [Ni(dmit)2]- salts induced by supramolecular cation structures of (M+)([12]crown-4)2.","The journal of physical chemistry. B","2006","110","12","5897","5904","10.1021/jp055574a","","","0.71075","MoKα","","","0.0421","","","","0.0977","","","","","","0.809","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505707","12.196","0.002","26.506","0.005","7.2171","0.0014","90","","102.83","0.03","90","","2274.8","0.8","273","2","273","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 N6 Ni O2 S4 -","- C20 H11 N6 Ni O2 S4 -","- C80 H44 N24 Ni4 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0391","0.0264","","","0.0624","0.0658","","","","","","0.97","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505708","12.176","0.002","26.492","0.005","7.2027","0.0014","90","","102.82","0.03","90","","2265.4","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.01 N6 Ni0.99 O2 S4 -","- C20 H11 N6 Ni O2 S4 -","- C80 H44 N24 Ni4 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0537","0.0373","","","0.0846","0.1014","","","","","","0.96","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505709","12.152","0.002","26.427","0.005","7.1924","0.0014","90","","102.85","0.03","90","","2251.9","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.04 N6 Ni0.96 O2 S4 -","- C20 H11 Au0.0353 N6 Ni0.9647 O2 S4 -","- C80 H44 Au0.1412 N24 Ni3.8588 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.1534","0.0544","","","0.0737","0.0914","","","","","","0.912","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505710","12.188","0.002","26.503","0.005","7.215","0.0014","90","","102.93","0.03","90","","2271.5","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.11 N6 Ni0.89 O2 S4 -","- C20 H11 Au0.1062 N6 Ni0.8938 O2 S4 -","- C80 H44 Au0.4248 N24 Ni3.5752 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0758","0.0409","","","0.0735","0.0946","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505711","12.194","0.002","26.577","0.005","7.226","0.0014","90","","102.98","0.03","90","","2282","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.21 N6 Ni0.79 O2 S4 -","- C20 H11 Au0.2082 N6 Ni0.7918 O2 S4 -","- C80 H44 Au0.8328 N24 Ni3.1672 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0724","0.0508","","","0.1017","0.1172","","","","","","1.084","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505712","12.191","0.002","26.626","0.005","7.2551","0.0015","90","","103.02","0.03","90","","2294.4","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.27 N6 Ni0.73 O2 S4 -","- C20 H11 Au0.2676 N6 Ni0.7324 O2 S4 -","- C80 H44 Au1.0704 N24 Ni2.9296 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0415","0.0343","","","0.0772","0.0804","","","","","","1.096","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505713","12.2","0.002","26.524","0.005","7.2281","0.0014","90","","103.03","0.03","90","","2278.7","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.35 N6 Ni0.65 O2 S4 -","- C20 H11 Au0.3479 N6 Ni0.6521 O2 S4 -","- C80 H44 Au1.3916 N24 Ni2.6084 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0494","0.0354","","","0.0793","0.0917","","","","","","1.134","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505714","12.15","0.002","26.553","0.005","7.2316","0.0014","90","","103.14","0.03","90","","2272","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.41 N6 Ni0.59 O2 S4 -","- C20 H11 Au0.4111 N6 Ni0.5889 O2 S4 -","- C80 H44 Au1.6444 N24 Ni2.3556 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0442","0.0326","","","0.064","0.0697","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505715","12.176","0.002","26.582","0.005","7.2458","0.0014","90","","103.15","0.03","90","","2283.7","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.49 N6 Ni0.51 O2 S4 -","- C20 H11 Au0.4883 N6 Ni0.5117 O2 S4 -","- C80 H44 Au1.9532 N24 Ni2.0468 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0751","0.0465","","","0.093","0.102","","","","","","1.089","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505716","12.191","0.002","26.626","0.005","7.2551","0.0015","90","","103.22","0.03","90","","2292.6","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.57 N6 Ni0.43 O2 S4 -","- C20 H11 Au0.5709 N6 Ni0.4291 O2 S4 -","- C80 H44 Au2.2836 N24 Ni1.7164 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.043","0.0338","","","0.0839","0.0865","","","","","","1.161","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505717","12.203","0.002","26.67","0.005","7.2823","0.0015","90","","103.4","0.03","90","","2305.5","0.8","273","2","273","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.73 N6 Ni0.27 O2 S4 -","- C20 H11 Au0.7252 N6 Ni0.2748 O2 S4 -","- C80 H44 Au2.9008 N24 Ni1.0992 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0537","0.0425","","","0.0695","0.0723","","","","","","1.098","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505718","12.237","0.002","26.762","0.005","7.3168","0.0015","90","","103.6","0.03","90","","2329","0.8","273","2","273","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au N6 O2 S4 -","- C20 H11 Au N6 O2 S4 -","- C80 H44 Au4 N24 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0741","0.0397","","","0.0878","0.1095","","","","","","1.018","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505719","12.045","0.002","26.43","0.005","7.1337","0.0014","90","","101.88","0.03","90","","2222.4","0.8","103","2","103","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.35 N6 Ni0.65 O2 S4 -","- C20 H11 Au0.354 N6 Ni0.65 O2 S4 -","- C80 H44 Au1.416 N24 Ni2.6 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.1394","0.1094","","","0.222","0.2329","","","","","","1.135","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505720","12.061","0.002","26.487","0.005","7.1393","0.0014","90","","102.01","0.03","90","","2230.8","0.8","103","2","103","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Au0.49 N6 Ni0.51 O2 S4 -","- C20 H11 Au0.485 N6 Ni0.51 O2 S4 -","- C80 H44 Au1.94 N24 Ni2.04 O8 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.0674","0.0518","","","0.1495","0.188","","","","","","0.944","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505721","7.072","0.004","11.974","0.006","26.325","0.014","89.419","0.01","88.557","0.01","78.817","0.009","2186","2","10","2","10","2","","","","","","","","7","P -1","-P 1","2","","","","- C20 H11 Au0.27 N6 Ni0.73 O2 S4 -","- C20 H11 Au0.27 N6 Ni0.73 O2 S4 -","- C80 H44 Au1.08 N24 Ni2.92 O8 S16 -","4","2","","Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.","Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.","The journal of physical chemistry. B","2006","110","15","7671","7677","10.1021/jp0556106","","","0.71073","MoKα","","0.1643","0.1588","","","0.3869","0.3884","","","","","","1.257","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505722","16.345","0.004","17.334","0.004","14.973","0.003","90","","90","","90","","4242.2","1.7","293","2","293","2","","","","","","","","6","P b n a","-P 2ac 2b","60","","","","- C36 H49 Cl N12 Ni2 O6 -","- C18 H24.5 Cl0.5 N6 Ni O3.5 -","- C144 H196 Cl4 N48 Ni8 O28 -","8","1","","Sarkar, Sumana; Datta, Ayan; Mondal, Amrita; Chopra, Deepak; Ribas, Joan; Rajak, Kajal Krishna; Sairam S M, Sairam; Pati, Swapan K.","Competing magnetic interactions in a dinuclear Ni(II) complex: antiferromagnetic O-H...O moiety and ferromagnetic N3- ligand.","The journal of physical chemistry. B","2006","110","1","12","15","10.1021/jp0556963","","","0.71073","MoKα","","0.1434","0.1057","","","0.1991","0.2139","","","","","","1.283","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505725","8.7852","0.0001","14.581","0.0001","17.7406","0.0005","73.052","0.007","86.854","0.009","69.249","0.007","2029.83","0.14","193.1","","","","","","","","","","","6","P -1","-P 1","2","","","","- C29 H29 F18 N4 Ni1.5 O11 -","- C29 H29 F18 N4 Ni1.5 O11 -","- C58 H58 F36 N8 Ni3 O22 -","2","1","","Maekawa, Kensuke; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji","Experimental evidence for the triplet-like spin state appearing in ground-state singlet biradicals as a key feature for generalized ferrimagnetic spin alignment.","The journal of physical chemistry. B","2006","110","5","2102","2107","10.1021/jp056052y","","","0.7107","MoKα","","","0.057","","","","0.183","","","","","","1.003","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505727","4.892","0.005","4.892","0.005","11.002","0.012","90","","90","","120","","228","0.4","200","","","","","","","","","","","3","P 31 2 1","P 31 2""","152","","","","- B F4 Li -","- B F4 Li -","- B3 F12 Li3 -","3","0.5","","Matsumoto, Kazuhiko; Hagiwara, Rika; Mazej, Zoran; Goreshnik, Evgeny; Zemva, Boris","Anomalously large formula unit volume and its effect on the thermal behavior of LiBF4.","The journal of physical chemistry. B","2006","110","5","2138","2141","10.1021/jp0564795","","","0.71069","MoKα","","0.0413","0.0384","","","0.0882","0.0934","","","","","","1.174","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505730","20.392","0.003","41.473","0.006","8.0801","0.0012","90","","90.08","0.003","90","","6833.5","1.7","120","2","120","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C30 H32 S11 -","- C30 H32 S11 -","- C240 H256 S88 -","8","1","","Berridge, Rory; Skabara, Peter J.; Pozo-Gonzalo, Cristina; Kanibolotsky, Alexander; Lohr, Jan; McDouall, Joseph J. W.; McInnes, Eric J. L.; Wolowska, Joanna; Winder, Christoph; Sariciftci, N. Serdar; Harrington, Ross W.; Clegg, William","Incorporation of fused tetrathiafulvalenes (TTFs) into polythiophene architectures: varying the electroactive dominance of the TTF species in hybrid systems.","The journal of physical chemistry. B","2006","110","7","3140","3152","10.1021/jp057256h","","","0.686","synchrotron","","0.0972","0.0817","","","0.2215","0.2358","","","","","","1.059","","","","has coordinates,has disorder","301775","2025-08-18","14:03:02",""
"1505731","9.1848","0.0018","17.229","0.003","15.299","0.003","90","","92.8","0.03","90","","2418.1","0.8","200","2","200","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","[Y(H2O)8]Cl3*15-crown5","","","- C10 H36 Cl3 O13 Y -","- C10 H36 Cl3 O13 Y -","- C40 H144 Cl12 O52 Y4 -","4","1","","Lindqvist-Reis, Patric; Walther, Clemens; Klenze, Reinhardt; Eichhöfer, Andreas; Fanghänel, Thomas","Large ground-state and excited-state crystal field splitting of 8-fold-coordinate Cm3+ in [Y(H2O)8]Cl3.15-crown-5.","The journal of physical chemistry. B","2006","110","11","5279","5285","10.1021/jp0574100","","","0.71073","MoKα","","0.0641","0.0472","","","0.1209","0.1338","","","","","","0.886","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505732","13.41","0.002","14.547","0.002","21.17","0.004","90","","103.798","0.003","90","","4010.6","1.1","173","2","173","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C43 H43 F4 Ir N5 O3 P -","- C43 H43 F4 Ir N5 O3 P -","- C172 H172 F16 Ir4 N20 O12 P4 -","4","1","","Lyu, Yi-Yeol; Byun, Younghun; Kwon, Ohyun; Han, Eunsil; Jeon, Woo Sung; Das, Rupasree Ragini; Char, Kookheon","Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes.","The journal of physical chemistry. B","2006","110","21","10303","10314","10.1021/jp057446s","","","0.71073","MoKα","","0.0623","0.0567","","","0.1247","0.1271","","","","","","1.219","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505733","9.707","0.0008","10.2082","0.0008","19.8603","0.0016","86.894","0.001","88.988","0.002","88.887","0.002","1964.4","0.3","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C44 H41 F4 Ir N3 O5 P -","- C44 H41 F4 Ir N3 O5 P -","- C88 H82 F8 Ir2 N6 O10 P2 -","2","1","","Lyu, Yi-Yeol; Byun, Younghun; Kwon, Ohyun; Han, Eunsil; Jeon, Woo Sung; Das, Rupasree Ragini; Char, Kookheon","Substituent effect on the luminescent properties of a series of deep blue emitting mixed ligand Ir(III) complexes.","The journal of physical chemistry. B","2006","110","21","10303","10314","10.1021/jp057446s","","","0.71073","MoKα","","0.0203","0.0193","","","0.0481","0.0485","","","","","","1.064","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505736","12.3542","0.0006","10.1592","0.0005","10.198","0.0005","90","","96.839","0.004","90","","1270.83","0.11","15","0.1","15","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.0373","0.034","","","0.0728","0.0742","","","","","","1.22","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505737","12.366","0.0007","10.1778","0.0005","10.2219","0.0006","90","","97.066","0.004","90","","1276.74","0.12","100","0.1","100","0.1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.0244","0.0226","","","0.035","0.0355","","","","","","1.191","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505738","12.484","0.003","10.265","0.0015","10.3502","0.0013","90","","97.785","0.019","90","","1314.1","0.4","297","2","297","2","100","","100","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1183","0.0553","","","0.0789","0.0944","","","","","","1.011","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505739","12.2733","0.0016","10.1433","0.0006","10.081","0.0005","90","","96.782","0.009","90","","1246.22","0.19","297","2","297","2","550000","","550000","","","","","5","P 1 21/c 1","-P 2ybc","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C4 H14 Cl5 N2 Sb -","- C4 H14 Cl5 N2 Sb -","- C16 H56 Cl20 N8 Sb4 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.0942","0.0361","","","0.0492","0.0548","","","","","","0.994","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505740","24.649","0.0012","10.0612","0.0005","10.121","0.0004","90","","107.349","0.007","90","","2395.8","0.2","297","2","297","2","1000000","","1000000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1315","0.0566","","","0.0732","0.0878","","","","","","1.087","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505741","24.3137","0.0013","9.9272","0.0005","9.9246","0.0004","90","","107.205","0.007","90","","2288.3","0.2","297","2","297","2","2000000","","2000000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1583","0.0566","","","0.08","0.0937","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505742","24.0842","0.0016","9.797","0.0006","9.767","0.0004","90","","107.171","0.008","90","","2201.8","0.2","297","2","297","2","3100000","","3100000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1073","0.0565","","","0.0914","0.1049","","","","","","1.179","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505743","23.969","0.003","9.7129","0.0012","9.6721","0.0008","90","","107.183","0.016","90","","2151.2","0.5","297","2","297","2","4000000","","4000000","","","","","5","P 1 21/n 1","-P 2yn","14","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","N,N-Dimethylethylenediammonium Pentachloroantimonate(III)","","- C8 H28 Cl10 N4 Sb2 -","- C8 H28 Cl10 N4 Sb2 -","- C32 H112 Cl40 N16 Sb8 -","4","1","","Bujak, Maciej; Angel, Ross J.","High-pressure- and low-temperature-induced changes in [(CH3)2NH(CH2)2NH3][SbCl5].","The journal of physical chemistry. B","2006","110","21","10322","10331","10.1021/jp060652v","","","0.71073","MoKα","","0.1147","0.0597","","","0.1099","0.131","","","","","","1.113","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505744","11.6887","","5.8139","","24.7151","","90","","101.838","","90","","1643.84","","","","298","2","","","","","","","","4","P 1 2/c 1","-P 2yc","13","","","","- Ba0.5 Bi6 Mo2.5 O17 -","- Ba0.5 Bi6 Mo2.5 O17 -","- Ba2 Bi24 Mo10 O68 -","4","1","","Muktha, B.; Aarthi, T.; Madras, Giridhar; Guru Row, T. N.","Substitution effect on the photocatalytic degradation by the series AxBi26-xMo10O68+0.5y (A = Ba, y = 0; A = Bi, La, y = 2): a kinetic study.","The journal of physical chemistry. B","2006","110","21","10280","10286","10.1021/jp060945o","","","0.71073","MoKα","","0.0558","0.0558","","","0.1374","0.1374","","","","1.24","1.24","1.24","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505745","23.748","0.015","13.434","0.008","8.212","0.012","90","","75.34","0.09","90","","2535","4","173","2","173","2","","","","","","","","6","C 1 2/m 1","-C 2y","12","","","","- C14 H28 Cs Li N2 O4 -","- C14 H28 Cs Li N2 O4 -","- C56 H112 Cs4 Li4 N8 O16 -","4","0.5","","Ichimura, Andrew S.; Huang, Rui H.; Xie, Qingshan; Morganelli, Philip; Burns, Amy; Dye, James L.","One-dimensional zigzag chains of Cs-: the structures and properties of Li+ (cryptand[2.1.1])Cs- and Cs+ (cryptand[2.2.2])Cs-.","The journal of physical chemistry. B","2006","110","25","12293","12301","10.1021/jp061200l","","","0.71069","MoKα","","0.1677","0.1194","","0.3558","0.3003","","","","1.028","1.131","1.131","","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505747","18.1948","0.0002","11.14953","0.00009","11.13725","0.00009","90","","107.733","0.002","90","","2151.99","0.04","300","","300","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","Endohedral metallofullerene","","- C89 H8 Sc3 -","- C65.65 H5.4 Sc1.959 -","- C131.3 H10.8 Sc3.918 -","2","0.5","","Nishibori, Eiji; Terauchi, Ikuya; Sakata, Makoto; Takata, Masaki; Ito, Yasuhiro; Sugai, Toshiki; Shinohara, Hisanori","High-resolution analysis of (Sc3C2)@ C80 metallofullerene by third generation synchrotron radiation X-ray powder diffraction.","The journal of physical chemistry. B","2006","110","39","19215","19219","10.1021/jp061740i","powder diffraction","","1.00123","synchrotron","","","","","","","","","0.0436","","","","","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505748","10.3633","0.0007","14.4094","0.0009","13.5082","0.0007","90","","107.873","0.004","90","","1919.8","0.2","296.2","","","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C22 H27 Cu N O2 -","- C22 H27 Cu N O2 -","- C88 H108 Cu4 N4 O8 -","4","1","","Phongtamrug, Suttinun; Tashiro, Kohji; Miyata, Mikiji; Chirachanchai, Suwabun","Supramolecular structure of N,N-Bis(2-hydroxybenzyl)alkylamine: flexible molecular assembly framework for host without guest and host with guest.","The journal of physical chemistry. B","2006","110","42","21365","21370","10.1021/jp061778v","","","0.7107","MoKα","","","0.048","","","","0.1186","","","","","","0.919","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505749","18.972","0.001","14.075","0.001","15.806","0.001","90","","114.051","0.002","90","","3854.3","0.4","296.2","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C19 H26 Cu N O3.5 -","- C19 H26 Cu N O3.5 -","- C152 H208 Cu8 N8 O28 -","8","1","","Phongtamrug, Suttinun; Tashiro, Kohji; Miyata, Mikiji; Chirachanchai, Suwabun","Supramolecular structure of N,N-Bis(2-hydroxybenzyl)alkylamine: flexible molecular assembly framework for host without guest and host with guest.","The journal of physical chemistry. B","2006","110","42","21365","21370","10.1021/jp061778v","","","0.7107","MoKα","","","0.0508","","","","0.1289","","","","","","1.074","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505750","18.068","0.004","19.887","0.004","28.316","0.006","90","","90","","90","","10174","4","105","2","105","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C36 H40 Cl6 N6 O23 Pt3 Y2 -","- C36 H18 Cl6 N6 O23 Pt3 Y2 -","- C288 H144 Cl48 N48 O184 Pt24 Y16 -","8","1","","Szeto, Kai Chung; Lillerud, Karl Petter; Tilset, Mats; Bjørgen, Morten; Prestipino, Carmelo; Zecchina, Adriano; Lamberti, Carlo; Bordiga, Silvia","A thermally stable Pt/Y-based metal-organic framework: Exploring the accessibility of the metal centers with spectroscopic methods using H2O, CH3OH, and CH3CN as probes.","The journal of physical chemistry. B","2006","110","43","21509","21520","10.1021/jp0634611","","","0.71073","MoKα","","0.1093","0.0611","","","0.104","0.1171","","","","","","1.072","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505751","5.4867","0.0011","12.864","0.003","17.893","0.004","97.67","0.03","90.92","0.03","96","0.03","1244.2","0.5","293","2","293","2","","","","","","","","2","P -1","-P 1","2","","","","- C34 H26 -","- C34 H26 -","- C68 H52 -","2","1","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","","0.71073","MoKα","","0.2091","0.0646","","","0.0887","0.1086","","","","","","0.971","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505752","13.6","0.003","18.604","0.004","5.675","0.0011","90","","90.36","0.03","90","","1435.8","0.5","293","2","293","2","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","","","","- C38 H34 -","- C38 H34 -","- C76 H68 -","2","0.5","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","","0.71073","MoKα","","0.1012","0.0491","","","0.1099","0.1293","","","","","","1.024","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505753","9.9754","0.0005","10.8854","0.0009","25.8049","0.0017","90","","98.23","0.004","90","","2773.2","0.3","293","2","293","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","cis-DPDMSB","cis,cis-2,5-Diphenyl-1,4-di-p-methylstyrylbenzene","","- C36 H30 -","- C36 H30 -","- C144 H120 -","4","1","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","x-ray","0.71073","MoKα","","0.2105","0.0657","","","0.1272","0.1467","","","","","","0.954","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505754","8.0544","0.0016","8.7247","0.0017","10.764","0.002","67.07","0.03","88.05","0.03","66.99","0.03","634.9","0.3","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C34 H22 F4 -","- C34 H22 F4 -","- C34 H22 F4 -","1","0.5","","Xie, Zengqi; Yang, Bing; Xie, Weijie; Liu, Linlin; Shen, Fangzhong; Wang, Huan; Yang, Xuyan; Wang, Zhiming; Li, Yupeng; Hanif, Muddasir; Yang, Guangdi; Ye, Ling; Ma, Yuguang","A class of nonplanar conjugated compounds with aggregation-induced emission: structural and optical properties of 2,5-diphenyl-1,4-distyrylbenzene derivatives with all cis double bonds.","The journal of physical chemistry. B","2006","110","42","20993","21000","10.1021/jp064069q","","","0.71073","MoKα","","0.1018","0.0496","","","0.1043","0.1314","","","","","","1.027","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505755","23.4721","0.0008","10.2027","0.0004","25.5957","0.0008","90","","90","","90","","6129.6","0.4","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C7 H12 F6 N2 O6 S2 -","- C7 H12 F6 N2 O6 S2 -","- C112 H192 F96 N32 O96 S32 -","16","2","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.0474","0.04","","","0.0966","0.1007","","","","","","1.107","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505756","8.2731","0.0006","13.0086","0.001","24.9865","0.0018","90","","95.181","0.003","90","","2678.1","0.3","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C26 H47 F18 N7 O20 S6 -","- C26 H47 F18 N7 O20 S6 -","- C52 H94 F36 N14 O40 S12 -","2","0.5","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.1029","0.0631","","","0.1499","0.1674","","","","","","0.947","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505757","15.2183","0.0002","26.1383","0.0003","15.6211","0.0002","90","","117.554","0.001","90","","5508.97","0.13","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C52 H88 Cu3 F36 N14 O44 S12 -","- C52 H88 Cu3 F36 N14 O44 S12 -","- C104 H176 Cu6 F72 N28 O88 S24 -","2","0.5","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.063","0.0577","","","0.1576","0.1661","","","","","","1.041","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505758","14.5423","0.0004","14.5866","0.0003","15.0399","0.0004","82.522","0.002","65.901","0.001","71.849","0.001","2767.31","0.12","100","2","100","2","","","","","","","","7","P -1","-P 1","2","","","","- C52 H88 Dy2 F36 N14 O44 S12 -","- C52 H88 Dy2 F36 N14 O44 S12 -","- C52 H88 Dy2 F36 N14 O44 S12 -","1","0.5","","Nockemann, Peter; Thijs, Ben; Pittois, Stijn; Thoen, Jan; Glorieux, Christ; Van Hecke, Kristof; Van Meervelt, Luc; Kirchner, Barbara; Binnemans, Koen","Task-specific ionic liquid for solubilizing metal oxides.","The journal of physical chemistry. B","2006","110","42","20978","20992","10.1021/jp0642995","","","1.54178","CuKα","","0.0413","0.0381","","","0.0929","0.0945","","","","","","0.987","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505759","15.224","0.003","8.9383","0.0018","17.234","0.003","90","","114.36","0.03","90","","2136.4","0.9","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H26 N3 O2 S -","- C44 H52 N6 O4 S2 -","- C88 H104 N12 O8 S4 -","2","0.5","","de Bettencourt-Dias, Ana; Poloukhtine, Andrei","Phenylthiophene-dipicolinic acid-based emitters with strong solution blue and solid state green emission.","The journal of physical chemistry. B","2006","110","51","25638","25645","10.1021/jp064812e","","","0.71073","MoKα","","0.1055","0.0575","","","0.1231","0.1436","","","","","","1.004","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505763","7.89","0.005","15.945","0.005","13.063","0.005","90","0.005","94.588","0.005","90","0.005","1638.1","1.3","140","","293","","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C27 H36 Cu N4 O11 S2 -","- C27 H36 Cu N4 O11 S2 -","- C54 H72 Cu2 N8 O22 S4 -","2","1","","Kondo, Atsushi; Noguchi, Hiroshi; Kajiro, Hiroshi; Carlucci, Lucia; Mercandelli, Pierluigi; Proserpio, Davide M.; Tanaka, Hideki; Kaneko, Katsumi; Kanoh, Hirofumi","Coordination symmetry-dependent structure restoration function of one-dimensional MOFs by molecular respiration.","The journal of physical chemistry. B","2006","110","51","25565","25567","10.1021/jp065438l","","","0.71069","MoKα","","0.0717","0.069","","","0.1841","0.1854","","","","","","1.154","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505764","24.3572","0.0008","7.9688","0.0002","17.4501","0.0006","90","","105.172","0.001","90","","3268.97","0.18","295","","295","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C52 H72 Cu2 N8 O22 S4 -","- C52 H72 Cu2 N8 O22 S4 -","- C104 H144 Cu4 N16 O44 S8 -","2","0.5","","Kondo, Atsushi; Noguchi, Hiroshi; Kajiro, Hiroshi; Carlucci, Lucia; Mercandelli, Pierluigi; Proserpio, Davide M.; Tanaka, Hideki; Kaneko, Katsumi; Kanoh, Hirofumi","Coordination symmetry-dependent structure restoration function of one-dimensional MOFs by molecular respiration.","The journal of physical chemistry. B","2006","110","51","25565","25567","10.1021/jp065438l","","","0.71073","MoKα","","0.0528","0.0468","","","0.1272","0.133","","","","","","0.909","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505765","9.9059","0.0001","11.5257","0.0002","12.3039","0.0002","67.909","0.001","73.791","0.001","76.086","0.001","1235.32","0.03","120","2","120","2","","","","","","","","5","P -1","-P 1","2","","","","- C15 H7 Er F18 O8 -","- C15 H7 Er F18 O8 -","- C30 H14 Er2 F36 O16 -","2","1","","Tan, Rendy H. C.; Motevalli, Majid; Abrahams, Isaac; Wyatt, Peter B.; Gillin, William P.","Quenching of IR luminescence of erbium, neodymium, and ytterbium beta-diketonate complexes by ligand C-H and C-D bonds.","The journal of physical chemistry. B","2006","110","48","24476","24479","10.1021/jp0654462","","","0.71073","MoKα","","0.0276","0.0265","","","0.067","0.0678","","","","","","1.073","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505766","8.534","0.003","21.189","0.005","17.251","0.008","90","","90","","90","","3119","2","160","2","160","2","","","","","","","","6","P b c n","-P 2n 2ab","60","","","","- C20 H4 Cs Er F24 O8 -","- C20 H4 Cs Er F24 O8 -","- C80 H16 Cs4 Er4 F96 O32 -","4","0.5","","Tan, Rendy H. C.; Motevalli, Majid; Abrahams, Isaac; Wyatt, Peter B.; Gillin, William P.","Quenching of IR luminescence of erbium, neodymium, and ytterbium beta-diketonate complexes by ligand C-H and C-D bonds.","The journal of physical chemistry. B","2006","110","48","24476","24479","10.1021/jp0654462","","","0.71073","MoKα","","0.101","0.043","","","0.1044","0.1288","","","","","","0.97","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506360","9.204","0.0002","9.325","0.0002","11.096","0.0003","72.871","0.002","80.424","0.001","71.413","0.001","859.86","0.04","295","2","295","2","","","","","","","","3","P -1","-P 1","2","","","","- C24 H19 N -","- C24 H19 N -","- C48 H38 N2 -","2","1","","Ho, Tong-Ing; Elangovan, Arumugasamy; Hsu, Hsien-Yi; Yang, Shu-Wen","Highly fluorescent N,N-dimethylaminophenylethynylarenes: synthesis, photophysical properties, and electrochemiluminescence.","The journal of physical chemistry. B","2005","109","18","8626","8633","10.1021/jp0444518","","","0.71073","MoKα","","0.0582","0.0451","","0.1361","0.1232","","","","1.024","1.069","1.069","","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506361","7.4962","0.0002","14.7065","0.0004","19.2131","0.0004","90","","93.091","0.002","90","","2115.03","0.09","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","5,12-Dibutyl-quinacridone","","","- C28 H28 N2 O2 -","- C28 H28 N2 O2 -","- C112 H112 N8 O8 -","4","1","","Ye, Kaiqi; Wang, Jia; Sun, Hui; Liu, Yu; Mu, Zhongcheng; Li, Fei; Jiang, Shimei; Zhang, Jingying; Zhang, Hongxing; Wang, Yue; Che, Chi-Ming","Supramolecular structures and assembly and luminescent properties of quinacridone derivatives.","The journal of physical chemistry. B","2005","109","16","8008","8016","10.1021/jp0444767","","","0.71073","MoKα","","0.0763","0.0491","","","0.1283","0.1361","","","","","","0.947","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506362","5.0894","0.0001","16.0916","0.0013","15.8959","0.0004","90","","98.732","0.002","90","","1286.73","0.11","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Dibutyl-tetramethyl-quinacridone","","","- C32 H36 N2 O2 -","- C32 H36 N2 O2 -","- C64 H72 N4 O4 -","2","0.5","","Ye, Kaiqi; Wang, Jia; Sun, Hui; Liu, Yu; Mu, Zhongcheng; Li, Fei; Jiang, Shimei; Zhang, Jingying; Zhang, Hongxing; Wang, Yue; Che, Chi-Ming","Supramolecular structures and assembly and luminescent properties of quinacridone derivatives.","The journal of physical chemistry. B","2005","109","16","8008","8016","10.1021/jp0444767","","","0.71073","MoKα","","0.1847","0.0619","","","0.1559","0.1983","","","","","","0.729","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506363","12.5701","0.0008","13.0988","0.0008","16.2767","0.001","93.17","0.001","96.448","0.001","109.387","0.001","2499.8","0.3","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C58 H44 N2 Nd O6.5 -","- C58 H41 N2 Nd O6.5 -","- C116 H82 N4 Nd2 O13 -","2","1","","Sun, Li-Ning; Zhang, Hong-Jie; Meng, Qing-Guo; Liu, Feng-Yi; Fu, Lian-She; Peng, Chun-Yun; Yu, Jiang-Bo; Zheng, Guo-Li; Wang, Shu-Bin","Near-infrared luminescent hybrid materials doped with lanthanide (Ln) complexes (Ln = Nd, Yb) and their possible laser application.","The journal of physical chemistry. B","2005","109","13","6174","6182","10.1021/jp044591h","","","0.71073","MoKα","","0.0791","0.0601","","","0.1452","0.158","","","","","","1.069","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506364","15.5804","0.0016","17.0282","0.0017","17.6621","0.0018","90","","91.779","0.002","90","","4683.6","0.8","293","2","293","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C57 H41 N2 O6 Yb -","- C57 H41 N2 O6 Yb -","- C228 H164 N8 O24 Yb4 -","4","1","","Sun, Li-Ning; Zhang, Hong-Jie; Meng, Qing-Guo; Liu, Feng-Yi; Fu, Lian-She; Peng, Chun-Yun; Yu, Jiang-Bo; Zheng, Guo-Li; Wang, Shu-Bin","Near-infrared luminescent hybrid materials doped with lanthanide (Ln) complexes (Ln = Nd, Yb) and their possible laser application.","The journal of physical chemistry. B","2005","109","13","6174","6182","10.1021/jp044591h","","","0.71073","MoKα","","0.0454","0.033","","","0.0734","0.0798","","","","","","1.033","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506365","6.7331","0.0003","7.8045","0.0003","10.4466","0.0005","94.764","0.002","108.278","0.002","97.433","0.002","512.4","0.04","293","2","293","2","","","","","","","synthesis as described","4","P -1","-P 1","2","","ethylenediammonium 3,5-dinitrobenzoate","","- C8 H8 N3 O6 -","- C8 H8 N3 O6 -","- C16 H16 N6 O12 -","2","1","","Jones, H. P.; Davey, R. J.; Cox, B. G.","Crystallization of a salt of a weak organic acid and base: solubility relations, supersaturation control and polymorphic behavior.","The journal of physical chemistry. B","2005","109","11","5273","5278","10.1021/jp045000q","","x-ray","0.71073","MoKα","","0.0576","0.046","","","0.1274","0.1363","","","","","","1.083","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506366","10.2149","0.0005","12.5025","0.0004","15.0057","0.0006","90","","90","","90","","1916.4","0.14","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H21 F6 N2 P -","- C19 H21 F6 N2 P -","- C76 H84 F24 N8 P4 -","4","1","","Consorti, Crestina S.; Suarez, Paulo A. Z.; de Souza, Roberto F.; Burrow, Robert A.; Farrar, David H.; Lough, Alan J.; Loh, Watson; da Silva, Luis H. M.; Dupont, Jairton","Identification of 1,3-dialkylimidazolium salt supramolecular aggregates in solution.","The journal of physical chemistry. B","2005","109","10","4341","4349","10.1021/jp0452709","","","0.71073","MoKα","","0.0897","0.0436","","","0.0734","0.0814","","","","","","0.883","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506367","8.484","0.005","19.347","0.005","19.586","0.005","90","","90.506","0.005","90","","3215","2","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C43 H41 B N2 -","- C43 H41 B N2 -","- C172 H164 B4 N8 -","4","2","","Consorti, Crestina S.; Suarez, Paulo A. Z.; de Souza, Roberto F.; Burrow, Robert A.; Farrar, David H.; Lough, Alan J.; Loh, Watson; da Silva, Luis H. M.; Dupont, Jairton","Identification of 1,3-dialkylimidazolium salt supramolecular aggregates in solution.","The journal of physical chemistry. B","2005","109","10","4341","4349","10.1021/jp0452709","","","0.71069","MoKα","","0.0692","0.0461","","","0.1036","0.1112","","","","","","1.032","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506368","10.7207","0.0003","10.8545","0.0002","15.4841","0.0004","90","","90","","90","","1801.85","0.08","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H21 B F4 N2 -","- C19 H21 B F4 N2 -","- C76 H84 B4 F16 N8 -","4","1","","Consorti, Crestina S.; Suarez, Paulo A. Z.; de Souza, Roberto F.; Burrow, Robert A.; Farrar, David H.; Lough, Alan J.; Loh, Watson; da Silva, Luis H. M.; Dupont, Jairton","Identification of 1,3-dialkylimidazolium salt supramolecular aggregates in solution.","The journal of physical chemistry. B","2005","109","10","4341","4349","10.1021/jp0452709","","","0.71069","MoKα","","0.053","0.0464","","","0.1166","0.121","","","","","","1.042","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506370","14.77","0.007","20.689","0.009","12.699","0.005","90","","90","","90","","3881","3","233.1","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","3-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl)-benzoic acid 2,4-bis-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl) -phenyl ester","","- C37 H49 N6 O9 -","- C37 H25 N6 O9 -","- C148 H100 N24 O36 -","4","1","","Maekawa, Kensuke; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji","Exchange interaction in covalently bonded biradical-monoradical composite molecules.","The journal of physical chemistry. B","2005","109","8","3303","3309","10.1021/jp046092m","","","0.7107","MoKα","","","0.123","","","","0.21","","","","","","1.001","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506387","6.622","0.001","6.622","0.001","18.147","0.003","90","","90","","120","","689.15","0.19","298","2","","","","","","","","","","6","P 63/m c m","-P 6c 2","193","","","","- C6 H6 Au3 N6 O3 Tb -","- C6 H6 Au3 N6 O3 Tb -","- C12 H12 Au6 N12 O6 Tb2 -","2","0.0833333","","Tanner, Peter A.; Zhou, Xianju; Wong, Wing-Tak; Kratzer, Cornelius; Yersin, Hartmut","Structure and spectroscopy of Tb[Au(CN)2]3.3H2O.","The journal of physical chemistry. B","2005","109","27","13083","13090","10.1021/jp047554z","","","0.7107","MoKα","","","0.041","","","","0.045","","","","","","1.028","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1506388","36.813","0.003","6.2947","0.0005","7.5555","0.0006","90","","90","","90","","1750.8","0.2","298","2","298","2","","","","","","","","2","P 21 21 21","P 2ac 2ab","19","","","","- C24 H22 -","- C24 H22 -","- C96 H88 -","4","1","","Bhongale, Chetan Jagdish; Chang, Chih-Wei; Lee, Chi-Shen; Diau, Eric Wei-Guang; Hsu, Chain-Shu","Relaxation dynamics and structural characterization of organic nanoparticles with enhanced emission.","The journal of physical chemistry. B","2005","109","28","13472","13482","10.1021/jp0502297","","","0.71073","MoKα","","0.0486","0.043","","","0.1099","0.1186","","","","","","1.102","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506389","12.8203","0.0001","12.18269","0.00009","26.99238","0.00021","90","","91.843","0.0006","90","","4213.64","0.06","","","298","","","","","","","","","6","C 1 c 1","C -2yc","9","","dehydrated AlPO4-SOD","","- C3 H7 Al3 N O13 P3 -","- C3 H7 Al3 N O13 P3 -","- C36 H84 Al36 N12 O156 P36 -","12","3","","Paillaud, Jean-Louis; Marichal, Claire; Roux, Mélanie; Baerlocher, Christian; Chézeau, Jean Michel","Tripling of the unit cell volume of the non-centrosymmetric AlPO4-SOD after dehydration: a structural study of a reversible process.","The journal of physical chemistry. B","2005","109","24","11893","11899","10.1021/jp050763e","powder diffraction","x-ray","0.79965","white-beam","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506390","9.4049","0.0007","12.7739","0.001","8.5805","0.0006","90","","112.796","0.007","90","","950.32","0.13","","","","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 Al2 F N O8 P2 -","- C2 H8 Al2 F N O8 P2 -","- C8 H32 Al8 F4 N4 O32 P8 -","4","1","","Paillaud, Jean-Louis; Marichal, Claire; Roux, Mélanie; Baerlocher, Christian; Chézeau, Jean Michel","Tripling of the unit cell volume of the non-centrosymmetric AlPO4-SOD after dehydration: a structural study of a reversible process.","The journal of physical chemistry. B","2005","109","24","11893","11899","10.1021/jp050763e","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506391","11.839","0.003","12.637","0.003","12.977","0.003","96.936","0.003","100.902","0.003","114.716","0.004","1687.8","0.7","143.1","","","","","","","","","","","4","P -1","-P 1","2","","1H-Imidazol-1-yloxy-2-(4-carboxyphenyl)-4,5-dihydro-4,4,5,5-tetramethyl- 3-oxide, compd. with 1H-Imidazol-1-yloxy-2,2'-(3,5-pyridinediyl)bis [4,5-dihydro-4,4,5,5-tetramethyl-3,3'-dioxide]","","- C33 H44 N7 O8 -","- C33 H44 N7 O8 -","- C66 H88 N14 O16 -","2","1","","Hayakawa, Kenichi; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji","Magnetic phase transition in a heteromolecular hydrogen-bonded complex of nitronylnitroxide radicals.","The journal of physical chemistry. B","2005","109","19","9195","9197","10.1021/jp051289f","","","0.7107","MoKα","","","0.07","","","","0.268","","","","","","1.002","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506392","9.878","0.002","9.84","0.002","29.591","0.006","90","","90.29","0.03","90","","2876.2","1","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C36 H26 S2 Si -","- C36 H24.5 S2 Si -","- C144 H98 S8 Si4 -","4","2","","Chen, Junwu; Xu, Bin; Yang, Kaixia; Cao, Yong; Sung, Herman H. Y.; Williams, Ian D.; Tang, Ben Zhong","Photoluminescence spectral reliance on aggregation order of 1,1-Bis(2'-thienyl)-2,3,4,5-tetraphenylsilole.","The journal of physical chemistry. B","2005","109","36","17086","17093","10.1021/jp051873o","","","0.71073","MoKα","","0.1434","0.1267","","","0.2861","0.292","","","","","","1.663","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506393","7.565","0.012","26.64","0.04","12","0.03","90","","102.64","0.06","90","","2360","8","293","2","293","2","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C20 H11 I N5 Ni S4 -","- C20 H11 I N5 Ni S4 -","- C80 H44 I4 N20 Ni4 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K.","Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2].","The journal of physical chemistry. B","2005","109","35","16610","16615","10.1021/jp051995g","","","0.71073","MoKα","","0.0631","0.0469","","","0.1142","0.1203","","","","","","1.056","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506394","7.3869","0.0015","11.886","0.002","26.181","0.005","88.57","0.03","87.29","0.03","77.27","0.03","2239.4","0.8","100","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H11 I N5 Ni S4 -","- C20 H11 I N5 Ni S4 -","- C80 H44 I4 N20 Ni4 S16 -","4","2","","Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K.","Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2].","The journal of physical chemistry. B","2005","109","35","16610","16615","10.1021/jp051995g","","","0.71073","MoKα","","0.2983","0.2484","","","0.5275","0.5586","","","","","","1.489","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506395","11.984","0.002","26.524","0.005","7.6252","0.0015","90","","102.61","0.03","90","","2365.3","0.8","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Cu I N5 S4 -","- C20 H11 Cu I N5 S4 -","- C80 H44 Cu4 I4 N20 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K.","Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2].","The journal of physical chemistry. B","2005","109","35","16610","16615","10.1021/jp051995g","","","0.71073","MoKα","","0.0623","0.0482","","","0.1294","0.1362","","","","","","1.132","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506396","11.883","0.002","26.373","0.005","7.473","0.0015","90","","102.34","0.03","90","","2287.9","0.8","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H11 Cu I N5 S4 -","- C20 H11 Cu I N5 S4 -","- C80 H44 Cu4 I4 N20 S16 -","4","1","","Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K.","Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2].","The journal of physical chemistry. B","2005","109","35","16610","16615","10.1021/jp051995g","","","0.71073","MoKα","","0.0506","0.0394","","","0.072","0.0741","","","","","","1.178","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506400","6.2841","0.0002","20.7345","0.0003","9.9453","0.0002","90","","103.559","0.002","90","","1259.73","0.05","100","2","100","2","","","","","","","synthesized","5","C 1 2/c 1","-C 2yc","15","","","","- C15 H11 B F2 N2 -","- C15 H11 B F2 N2 -","- C60 H44 B4 F8 N8 -","4","0.5","","Kee, Hooi Ling; Kirmaier, Christine; Yu, Lianhe; Thamyongkit, Patchanita; Youngblood, W. Justin; Calder, Matthew E.; Ramos, Lavoisier; Noll, Bruce C.; Bocian, David F.; Scheidt, W. Robert; Birge, Robert R.; Lindsey, Jonathan S.; Holten, Dewey","Structural control of the photodynamics of boron-dipyrrin complexes.","The journal of physical chemistry. B","2005","109","43","20433","20443","10.1021/jp0525078","","x-ray","0.71073","MoKα","","0.06","0.0521","","","0.1513","0.1588","","","","","","1.052","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506401","9.123","0.0007","11.4591","0.0008","15.5695","0.0012","90","","90","","90","","1627.7","0.2","100","2","100","2","","","","","","","synthesized","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H19 B F2 N2 -","- C19 H19 B F2 N2 -","- C76 H76 B4 F8 N8 -","4","1","","Kee, Hooi Ling; Kirmaier, Christine; Yu, Lianhe; Thamyongkit, Patchanita; Youngblood, W. Justin; Calder, Matthew E.; Ramos, Lavoisier; Noll, Bruce C.; Bocian, David F.; Scheidt, W. Robert; Birge, Robert R.; Lindsey, Jonathan S.; Holten, Dewey","Structural control of the photodynamics of boron-dipyrrin complexes.","The journal of physical chemistry. B","2005","109","43","20433","20443","10.1021/jp0525078","","x-ray","0.71073","MoKα","","0.0432","0.0352","","","0.089","0.0928","","","","","","1.07","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506402","7.4173","0.0005","16.0251","0.0011","11.7943","0.0008","90","","102.881","0.001","90","","1366.63","0.16","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H13 B F2 N2 -","- C16 H13 B F2 N2 -","- C64 H52 B4 F8 N8 -","4","1","","Kee, Hooi Ling; Kirmaier, Christine; Yu, Lianhe; Thamyongkit, Patchanita; Youngblood, W. Justin; Calder, Matthew E.; Ramos, Lavoisier; Noll, Bruce C.; Bocian, David F.; Scheidt, W. Robert; Birge, Robert R.; Lindsey, Jonathan S.; Holten, Dewey","Structural control of the photodynamics of boron-dipyrrin complexes.","The journal of physical chemistry. B","2005","109","43","20433","20443","10.1021/jp0525078","","x-ray","0.71073","MoKα","","0.0518","0.0435","","","0.1122","0.117","","","","","","1.035","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506403","16.7533","0.0002","10.6616","0.0001","17.2351","0.0002","90","","90","","90","","3078.48","0.06","100","2","100","2","","","","","","","synthesized","5","P b c a","-P 2ac 2ab","61","","","","- C18 H17 B F2 N2 -","- C18 H17 B F2 N2 -","- C144 H136 B8 F16 N16 -","8","1","","Kee, Hooi Ling; Kirmaier, Christine; Yu, Lianhe; Thamyongkit, Patchanita; Youngblood, W. Justin; Calder, Matthew E.; Ramos, Lavoisier; Noll, Bruce C.; Bocian, David F.; Scheidt, W. Robert; Birge, Robert R.; Lindsey, Jonathan S.; Holten, Dewey","Structural control of the photodynamics of boron-dipyrrin complexes.","The journal of physical chemistry. B","2005","109","43","20433","20443","10.1021/jp0525078","","x-ray","0.71073","MoKα","","0.0576","0.0454","","","0.1312","0.1394","","","","","","1.06","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506404","16.8983","0.0004","13.5687","0.0003","7.4844","0.0002","90","","90","","90","","1716.08","0.07","100","2","100","2","","","","","","","synthesized","4","P n a 21","P 2c -2n","33","","","","- C20 H23 B N2 -","- C20 H23 B N2 -","- C80 H92 B4 N8 -","4","1","","Kee, Hooi Ling; Kirmaier, Christine; Yu, Lianhe; Thamyongkit, Patchanita; Youngblood, W. Justin; Calder, Matthew E.; Ramos, Lavoisier; Noll, Bruce C.; Bocian, David F.; Scheidt, W. Robert; Birge, Robert R.; Lindsey, Jonathan S.; Holten, Dewey","Structural control of the photodynamics of boron-dipyrrin complexes.","The journal of physical chemistry. B","2005","109","43","20433","20443","10.1021/jp0525078","","x-ray","0.71073","MoKα","","0.0436","0.0391","","","0.1052","0.1091","","","","","","1.035","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506406","5.1842","0.0004","15.379","0.0013","15.8877","0.0013","90","","98.11","0.001","90","","1254.02","0.18","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C7 H15 F3 Li N O3 S -","- C7 H15 F3 Li N O3 S -","- C28 H60 F12 Li4 N4 O12 S4 -","4","1","","Rocher, Nathalie M.; Frech, Roger; Khan, Masood","Hydrogen bonding and the inductive effect in crystalline and solution phases of hexylamine:LiCF3SO3 and Dipropylamine:LiCF3SO3: application to branched poly(ethylenimine).","The journal of physical chemistry. B","2005","109","44","20697","20706","10.1021/jp052965g","","","0.71073","MoKα","","0.1008","0.0882","","","0.2526","0.2676","","","","","","1.109","","","","has coordinates,has disorder","301775","2025-08-18","14:03:03",""
"1506407","8.6035","0.0019","10.008","0.002","28.521","0.006","90","","90","","90","","2455.8","0.9","86","2","86","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C14 H30 F6 Li2 N2 O6 S2 -","- C14 H30 F6 Li2 N2 O6 S2 -","- C56 H120 F24 Li8 N8 O24 S8 -","4","0.5","","Rocher, Nathalie M.; Frech, Roger; Khan, Masood","Hydrogen bonding and the inductive effect in crystalline and solution phases of hexylamine:LiCF3SO3 and Dipropylamine:LiCF3SO3: application to branched poly(ethylenimine).","The journal of physical chemistry. B","2005","109","44","20697","20706","10.1021/jp052965g","","","0.71073","MoKα","","0.0543","0.0501","","","0.1523","0.1552","","","","","","1.164","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506408","24.37","0.009","31.908","0.011","5.941","0.002","90","","90","","90","","4620","3","173","2","173","2","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- C10 H14 N2 O2 S -","- C10 H14 N2 O2 S -","- C160 H224 N32 O32 S16 -","16","1","","Zhang, Wei; Cozzolino, Anthony F.; Mahmoudkhani, Amir H.; Tulumello, Mark; Mansour, Sarah; Vargas-Baca, Ignacio","Influence of pi-stacking on the resonant enhancement of the second-order nonlinear optical response of dipolar chromophores.","The journal of physical chemistry. B","2005","109","39","18378","18384","10.1021/jp053142u","","","0.71073","MoKα","","0.052","0.035","","","0.079","0.086","","","","","","1.024","","","","has coordinates","301775","2025-08-18","14:03:03",""
"1506410","18.2933","0.0011","18.6282","0.0012","6.5839","0.0004","90","","90","","90","","2243.6","0.2","","","","","","","","","","","","5","F d d 2","F 2 -2d","43","","","","- Al2 D3.26 Na2 O12 Si3 -","- Al2 D3.258 Na2 O12 Si3 -","- Al16 D26.064 Na16 O96 Si24 -","8","0.5","","Colligan, Marek; Lee, Yongjae; Vogt, Thomas; Celestian, Aaron J.; Parise, John B.; Marshall, William G.; Hriljac, Joseph A.","High-pressure neutron diffraction study of superhydrated natrolite.","The journal of physical chemistry. B","2005","109","39","18223","18225","10.1021/jp054142x","powder diffraction","neutron","","","","","","","","","","0.06644","","1.49","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506411","3.0273","0.0007","3.0273","","3.0273","","90","","90","","90","","27.744","0.006","","","","","","","","","","","","1","I m -3 m","-I 4 2 3","229","","","","- V -","- V -","- V2 -","2","0.0208333","","Colligan, Marek; Lee, Yongjae; Vogt, Thomas; Celestian, Aaron J.; Parise, John B.; Marshall, William G.; Hriljac, Joseph A.","High-pressure neutron diffraction study of superhydrated natrolite.","The journal of physical chemistry. B","2005","109","39","18223","18225","10.1021/jp054142x","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506809","13.515","0.003","11.858","0.003","10.593","0.003","90","","90","","90","","1697.6","0.7","297.2","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C18 H19 N4 O2 -","- C18 H19 N4 O2 -","- C72 H76 N16 O8 -","4","1","","Nagashima, Hideaki; Inoue, Hidenari; Yoshioka, Naoki","An Ideal One-Dimensional Antiferromagnetic Spin System Observed in Hydrogen-Bonded Naphth[2,3-d]imidazol-2-yl Nitronyl Nitroxide Crystal: The Role of the Hydrogen Bond.","The journal of physical chemistry. B","2004","108","20","6144","6151","10.1021/jp035849r","","","0.71073","MoKα","","","0.041","","","","0.082","","","","","","0.83","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1507133","8.55","0.0017","11.73","0.002","9.75","0.0019","90","","115.12","0.03","90","","885.4","0.4","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C12 H18 B2 Co F4 N6 O4 -","- C12 H18 B2 Co F4 N6 O4 -","- C24 H36 B4 Co2 F8 N12 O8 -","2","0.5","","Niklas, Jens; Mardis, Kristy L.; Rakhimov, Rakhim R.; Mulfort, Karen L.; Tiede, David M.; Poluektov, Oleg G.","The Hydrogen Catalyst Cobaloxime: A Multifrequency EPR and DFT Study of Cobaloxime's Electronic Structure.","The journal of physical chemistry. B","2012","116","9","2943","2957","10.1021/jp209395n","","","0.71073","MoKα","","0.0317","0.0226","","","0.0516","0.0565","","","","","","1.028","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507141","9.2972","0.0004","19.6705","0.0009","9.3164","0.0004","90","","108.688","0.001","90","","1613.96","0.12","173","","173","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H22 N2 O3 S -","- C16 H22 N2 O3 S -","- C64 H88 N8 O12 S4 -","4","1","","Mandai, Toshihiko; Masu, Hyuma; Imanari, Mamoru; Nishikawa, Keiko","Comparison between cycloalkyl- and n-alkyl-substituted imidazolium-based ionic liquids in physicochemical properties and reorientational dynamics.","The journal of physical chemistry. B","2012","116","7","2059","2064","10.1021/jp210273q","","","0.71073","MoKα","","0.0465","0.0371","","","0.0947","0.1005","","","","","","1.038","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507142","20.253","0.005","9.527","0.002","9.677","0.002","90","","98.871","0.003","90","","1844.8","0.7","173","","173","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C17 H26 N2 O3 S -","- C17 H26 N2 O3 S -","- C68 H104 N8 O12 S4 -","4","1","","Mandai, Toshihiko; Masu, Hyuma; Imanari, Mamoru; Nishikawa, Keiko","Comparison between cycloalkyl- and n-alkyl-substituted imidazolium-based ionic liquids in physicochemical properties and reorientational dynamics.","The journal of physical chemistry. B","2012","116","7","2059","2064","10.1021/jp210273q","","","0.71073","MoKα","","0.0575","0.0413","","","0.1025","0.1113","","","","","","1.058","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1507561","6.6209","0.0017","13.5606","0.0025","8.0462","0.0015","90","","90","","90","","722.4","0.3","293","2","293","2","","","","","","","","3","P n m a","-P 2ac 2n","62","","1,3,5-trihydroxybenzene dihydrate","","- C6 H10 O5 -","- C6 H10 O5 -","- C24 H40 O20 -","4","0.5","","Braun, Doris E.; Tocher, Derek A.; Price, Sarah L.; Griesser, Ulrich J.","The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization.","The journal of physical chemistry. B","2012","116","13","3961","3972","10.1021/jp211948q","","","0.71073","MoKα","","0.0444","0.0373","","","0.0895","0.0932","","","","","","1.097","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1507562","22.44","0.002","5.2005","0.0004","31.963","0.003","90","","107.996","0.002","90","","3547.6","0.5","223","2","223","2","","","","","","","","5","P 1 2/c 1","-P 2yc","13","","","","- C28 H24 N2 O4 S12 -","- C28 H24 N2 O4 S12 -","- C112 H96 N8 O16 S48 -","4","1","","Zhu, Qin-Yu; Han, Qiong-Hua; Shao, Ming-Yan; Gu, Jing; Shi, Zheng; Dai, Jie","Supramolecular and redox chemistry of tetrathiafulvalene monocarboxylic Acid with hydrogen-bonded pyridine and bipyridine molecules.","The journal of physical chemistry. B","2012","116","14","4239","4247","10.1021/jp2124179","","","0.71075","MoKα","","0.0882","0.0643","","","0.1255","0.1414","","","","","","1.093","","","","has coordinates","301775","2025-08-18","14:03:04",""
"1508261","10.795","0.011","20.28","0.02","24.74","0.03","85.3","0.03","85.82","0.03","75.68","0.02","5222","10","296","2","296","2","","","","","","","","3","P -1","-P 1","2","PDP-acid","","","- C27 H44 O5 -","- C27 H44 O5 -","- C216 H352 O40 -","8","4","","Kashyap, Smita; Jayakannan, M.","Amphiphilic diblocks sorting into multivesicular bodies and their fluorophore encapsulation capabilities.","The journal of physical chemistry. B","2012","116","32","9820","9831","10.1021/jp304121d","","","0.71073","MoKα","","0.2381","0.0972","","","0.2338","0.3195","","","","","","0.952","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508264","9.0927","0.0002","14.0793","0.0004","19.015","","111.408","0.002","91.151","0.003","90.305","0.002","2265.66","0.09","295","2","295","2","","","","","","","","3","P -1","-P 1","2","","","","- C31 H24 N2 -","- C31 H24 N2 -","- C124 H96 N8 -","4","2","","Lin, Che-Jen; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane","Photoluminescence and trans → cis photoisomerization of aminostyrene-conjugated phenylpyridine C^N ligands and their complexes with platinum(II): the styryl position and the amino substituent effects.","The journal of physical chemistry. B","2012","116","28","8222","8232","10.1021/jp304893c","","","0.71073","MoKα","","0.1174","0.0466","","","0.0977","0.1131","","","","","","0.874","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508265","20.9579","0.0005","13.4509","0.0002","12.1771","0.0002","90","","92.231","0.002","90","","3430.15","0.11","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C42 H42 N2 O3.5 Pt -","- C42 H42 N2 O3.5 Pt -","- C168 H168 N8 O14 Pt4 -","4","1","","Lin, Che-Jen; Liu, Yi-Hung; Peng, Shie-Ming; Yang, Jye-Shane","Photoluminescence and trans →cis photoisomerization of aminostyrene-conjugated phenylpyridine C^N ligands and their complexes with platinum(II): the styryl position and the amino substituent effects.","The journal of physical chemistry. B","2012","116","28","8222","8232","10.1021/jp304893c","","","0.71073","MoKα","","0.0577","0.0369","","","0.0894","0.0984","","","","","","1.037","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1508266","14.825","0.002","19.659","0.003","21.761","0.004","90","","95.97","0.004","90","","6307.7","1.7","113","2","113","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H80.8 N4 O32.4 S4 -","- C48 H56 N4 O32.4 S4 -","- C192 H224 N16 O129.6 S16 -","4","1","","Chen, Ling; Zhang, Ying-Ming; Liu, Yu","Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.","The journal of physical chemistry. B","2012","116","31","9500","9506","10.1021/jp305503e","","","0.71075","MoKα","","0.1467","0.1186","","","0.3113","0.3352","","","","","","1.095","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1508267","8.063","0.002","12.42","0.003","12.585","0.004","89.91","0.008","86.228","0.01","82.075","0.01","1245.5","0.6","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C48 H58 N4 O21 S4 -","- C48 H58 N4 O21 S4 -","- C48 H58 N4 O21 S4 -","1","0.5","","Chen, Ling; Zhang, Ying-Ming; Liu, Yu","Molecular Binding Behaviors between Tetrasulfonated Bis(m-phenylene)-26-crown-8 and Bispyridinium Guests in Aqueous Solution.","The journal of physical chemistry. B","2012","116","31","9500","9506","10.1021/jp305503e","","","0.71073","MoKα","","0.0516","0.0402","","","0.1198","0.1248","","","","","","1.103","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1508539","13.8959","0.0005","20.1236","0.0007","24.2675","0.0006","75.836","0.002","76.571","0.002","89.829","0.003","6389.4","0.4","150","0.1","150","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C72 H80 Co N2 O8 -","- C72 H80 Co N2 O8 -","- C288 H320 Co4 N8 O32 -","4","2","","Calzolari, Arrigo; Chen, Yifeng; Lewis, Geoffrey F.; Dougherty, Daniel B.; Shultz, David; Nardelli, Marco Buongiorno","Complex materials for molecular spintronics applications: cobalt bis(dioxolene) valence tautomers, from molecules to polymers.","The journal of physical chemistry. B","2012","116","43","13141","13148","10.1021/jp3099895","","","1.5418","CuKα","","0.0998","0.0713","","","0.1878","0.2104","","","","","","1.028","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1511780","9.598","0.002","13.32","0.003","6.4599","0.0015","90","","90","","90","","825.9","0.3","291","2","291","2","","","","","","","","5","P c a 21","P 2c -2ac","29","KA_D_P","KA_D_P","","- C8 H4 D K O4 -","- C8 H4 D K O4 -","- C32 H16 D4 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.0477","0.0403","","","0.0977","0.1038","","","","","","1.074","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511781","9.6164","0.0009","13.3282","0.0013","6.4869","0.0006","90","","90","","90","","831.42","0.14","360","2","360","2","","","","","","","","5","P c a 21","P 2c -2ac","29","KA_D_P","KA_D_P","","- C8 H4 D K O4 -","- C8 H4 D K O4 -","- C32 H16 D4 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.0656","0.0533","","","0.1254","0.1381","","","","","","1.033","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511782","9.5955","0.0002","13.2964","0.0003","6.4663","0.0001","90","","90","","90","","825.01","0.03","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","kap20","kap20","","- C8 H5 K O4 -","- C8 H5 K O4 -","- C32 H20 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.026","0.0236","","","0.0602","0.0618","","","","","","1.053","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511783","9.6172","0.0006","13.3264","0.001","6.4876","0.0004","90","","90","","90","","831.47","0.1","296","2","296","2","","","","","","","","4","P c a 21","P 2c -2ac","29","kap87","kap87","","- C8 H5 K O4 -","- C8 H5 K O4 -","- C32 H20 K4 O16 -","4","1","","Riley, Erin A.; Hess, Chelsea M.; Pioquinto, Jan Rey L.; Kaminsky, Werner; Kahr, Bart; Reid, Philip J.","Proton transfer and photoluminescence intermittency of single emitters in dyed crystals.","The journal of physical chemistry. B","2013","117","16","4313","4324","10.1021/jp306392e","","","0.71073","MoKα","","0.032","0.0271","","","0.0631","0.0653","","","","","","1.037","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512129","12.6284","0.0011","25.1469","0.0015","17.7155","0.0011","90","","91.527","0.008","90","","5623.8","0.7","93","2","93","2","","","","","","","crystallized from dma solution","7","P 1 21 1","P 2yb","4","octakis(dma)lanthanum(III) triflate","octakis(dma)lanthanum(III) trifluoromethanesulfonate","","- C35 H72 F9 La N8 O17 S3 -","- C35 H72 F9 La N8 O17 S3 -","- C140 H288 F36 La4 N32 O68 S12 -","4","2","","Fuchs, Anna; Lundberg, Daniel; Warmińska, Dorota; Persson, Ingmar","On the Structure and Volumetric Properties of Solvated Lanthanoid(III) Ions in Amide Solutions.","The journal of physical chemistry. B","2013","117","28","8502","8511","10.1021/jp310111j","","x-ray","0.71073","MoKα","","0.1068","0.0952","","","0.2309","0.2454","","","","","","1.049","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512253","8.7382","0.0014","11.7601","0.0018","11.8741","0.0019","90","","99.503","0.002","90","","1203.5","0.3","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 Cl N3 O S -","- C11 H12 Cl N3 O S -","- C44 H48 Cl4 N12 O4 S4 -","4","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0393","0.0316","","","0.0785","0.082","","","","","","1.048","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512254","11.299","0.003","7.254","0.002","15.444","0.005","90","","101.681","0.005","90","","1239.6","0.6","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H15 N3 O2 S -","- C12 H15 N3 O2 S -","- C48 H60 N12 O8 S4 -","4","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0516","0.0374","","","0.0923","0.0993","","","","","","1.033","","","","has coordinates,has disorder","301776","2025-08-18","14:47:42",""
"1512255","7.515","0.003","12.07","0.005","15.831","0.007","70.379","0.007","78.224","0.007","74.463","0.007","1292.8","0.9","173","2","173","2","","","","","","","","6","P -1","-P 1","2","","","","- C12 H14 Cl N3 O S -","- C12 H14 Cl N3 O S -","- C48 H56 Cl4 N12 O4 S4 -","4","2","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0816","0.0521","","","0.1277","0.1455","","","","","","1.035","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512256","8.6335","0.0002","14.1307","0.0003","21.2871","0.0005","90","","90","","90","","2596.97","0.1","293","","293","","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C12 H15 N3 O S -","- C12 H15 N3 O S -","- C96 H120 N24 O8 S8 -","8","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0666","0.0527","","0.0791","0.0505","0.0455","","","","","","1.0748","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512257","12.606","0.008","12.807","0.008","7.633","0.007","90","","90.59","0.003","90","","1232.2","1.6","293","","293","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C11 H12 Cl N3 O S -","- C11 H12 Cl N3 O S -","- C44 H48 Cl4 N12 O4 S4 -","4","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0679","0.0536","","0.0652","0.0511","0.0484","","","","","","1.1221","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512258","9.4374","0.0003","13.0463","0.0004","22.2127","0.0006","90","","90","","90","","2734.9","0.14","293","","293","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C12 H14 Cl N3 O S -","- C12 H14 Cl N3 O S -","- C96 H112 Cl8 N24 O8 S8 -","8","1","","Surov, Artem O.; Bui, Cong Trinh; Proshin, Alexey N.; Roussel, Pascal; Idrissi, Abdenacer; Perlovich, German L.","Novel 1,2,4-thiadiazole derivatives: crystal structure, conformational analysis, hydrogen bond networks, calculations, and thermodynamic characteristics of crystal lattices.","The journal of physical chemistry. B","2013","117","36","10414","10429","10.1021/jp405624e","","","0.71073","MoKα","","0.0548","0.0491","","0.066","0.0531","0.0511","","","","","","1.0895","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1512259","23.506","0.003","23.506","0.003","12.563","0.003","90","","90","","90","","6941","2","150","2","150","2","","","","","","","","5","P 42/m","-P 4c","84","h32 TBAB clathrate hydrate","tetra-n-butylammonium bromide clathrate hydrate","","- C16 H101 Br N O32.5 -","- C14.4 H32.8 Br0.8496 N1.2 O30.4112 -","- C72 H164 Br4.248 N6 O152.056 -","5","0.625","","Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu","Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.","The journal of physical chemistry. B","2013","117","36","10677","10685","10.1021/jp406082z","","","0.71073","MoKα","","0.2256","0.2044","","","0.5597","0.5754","","","","","","2.615","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512260","23.492","0.003","23.492","0.003","38.021","0.008","90","","90","","90","","20983","6","150","2","150","2","","","","","","","","5","P -4","P -4","81","h24 TBAB clathrate hydrate","tetra-n-butylammonium bromide clathrate hydrate","","- C16 H84 Br N O24 -","- C12 H27 Br0.651417 N0.75 O18.7925 -","- C288 H648 Br15.634 N18 O451.02 -","24","6","","Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu","Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.","The journal of physical chemistry. B","2013","117","36","10677","10685","10.1021/jp406082z","","","0.71073","MoKα","","0.2679","0.1987","","","0.4307","0.4984","","","","","","1.83","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1512261","33.115","0.004","33.158","0.004","50.499","0.007","90","","90","","90","","55449","12","150","2","150","2","","","","","","","","5","C c c m","-C 2 2c","66","h26 TBAB clathrate hydrate","tetra-n-butylammonium bromide clathrate hydrate","","- C16 H88.8 Br N O26.4 -","- Br1.06463 N0.375 O16.2458 -","- Br68.136 N24 O1039.73 -","64","4","","Rodionova, Tatyana V.; Komarov, Vladislav Yu; Villevald, Galina V.; Karpova, Tamara D.; Kuratieva, Natalia V.; Manakov, Andrey Yu","Calorimetric and structural studies of tetrabutylammonium bromide ionic clathrate hydrates.","The journal of physical chemistry. B","2013","117","36","10677","10685","10.1021/jp406082z","","","0.71073","MoKα","","0.4876","0.4569","","","0.7917","0.8051","","","","","","6.396","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513078","8.221","0.003","9.012","0.003","15.966","0.005","80.724","0.01","88.677","0.01","68.189","0.009","1083","0.6","223","","223","","","","","","","","","7","P -1","-P 1","2","","","","- C12 H22 F6 N Na O9 S2 -","- C12 H22 F6 N Na O9 S2 -","- C24 H44 F12 N2 Na2 O18 S4 -","2","1","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.7107","MoKα","","","0.0524","","","","0.1503","","","","","","1.065","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513079","12.539","0.004","9.781","0.003","13.473","0.005","90","","91.773","0.004","90","","1651.6","1","223","","223","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C10 H22 Cl Na O9 -","- C10 H22 Cl Na O9 -","- C40 H88 Cl4 Na4 O36 -","4","2","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.71075","MoKα","","","0.0815","","","","0.2429","","","","","","1.02","","","","has coordinates","301776","2025-08-18","14:47:42",""
"1513080","13.5214","0.0005","16.1932","0.0008","22.1855","0.0009","90","","90","","90","","4857.6","0.4","173","","173","","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C14 H26 F6 N Na O10 S2 -","- C14 H26 F6 N Na O10 S2 -","- C112 H208 F48 N8 Na8 O80 S16 -","8","1","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.71075","MoKα","","","0.0604","","","","0.1588","","","","","","1.164","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513081","12.138","0.0011","30.924","0.003","15.3413","0.0018","90","","107.119","0.004","90","","5503.3","1","223","","223","","","","","","","","","5","C 1 c 1","C -2yc","9","","","","- C12 H26 Cl Na O10 -","- C12 H26 Cl Na O10 -","- C144 H312 Cl12 Na12 O120 -","12","3","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.71075","MoKα","","","0.058","","","","0.1569","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513082","9.568","0.003","17.117","0.006","12.039","0.004","90","","96.437","0.004","90","","1959.3","1.1","223","","223","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C12 H26 F6 Na O6 P -","- C12 H26 F6 Na O6 P -","- C48 H104 F24 Na4 O24 P4 -","4","1","","Mandai, Toshihiko; Nozawa, Risa; Tsuzuki, Seiji; Yoshida, Kazuki; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Phase diagrams and solvate structures of binary mixtures of glymes and na salts.","The journal of physical chemistry. B","2013","117","48","15072","15085","10.1021/jp407582m","","","0.7107","MoKα","","","0.0742","","","","0.2171","","","","","","1.093","","","","has coordinates","301776","2025-08-18","14:47:42",""
"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","301776","2025-08-18","14:47:43",""
"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","301776","2025-08-18","14:47:45",""
"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","301776","2025-08-18","14:47:45",""
"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","301776","2025-08-18","14:47:45",""
"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","301776","2025-08-18","14:47:46",""
"1516018","5.04229","0.00017","18.3451","0.0005","12.8083","0.0004","90","","97.227","0.003","90","","1175.37","0.06","106","2","106","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C19 H30 N4 O7 S2 -","- C19 H30 N4 O7 S2 -","- C38 H60 N8 O14 S4 -","2","1","","Li, Fee; Bravo-Rodriguez, Kenny; Phillips, Charlotte; Seidel, Rüdiger W; Wieberneit, Florian; Stoll, Raphael; Doltsinis, Nikos L.; Sanchez-Garcia, Elsa; Sander, Wolfram","Conformation and dynamics of a cyclic disulfide-bridged peptide: effects of temperature and solvent.","The journal of physical chemistry. B","2013","117","13","3560","3570","10.1021/jp4007334","","","0.71073","MoKα","","0.052","0.0372","","","0.0662","0.0709","","","","","","1.027","","","","has coordinates","301776","2025-08-18","14:47:49",""
"1516019","10.973","0.001","10.973","0.001","17.049","0.002","90","","90","","120","","1777.8","0.3","290","","290","","","","","","","","","4","R 3 c :H","R 3 -2""c","161","","","","- B9 Ba Li O15 -","- B9 Ba Li O15 -","- B54 Ba6 Li6 O90 -","6","0.333333","","Reshak, A. H.; Chen, Xuean; Auluck, S.; Kamarudin, H.; Chyský, Jan; Wojciechowski, A.; Kityk, I. V.","Linear and nonlinear optical susceptibilities and the hyperpolarizability of borate LiBaB9O15 single-crystal: theory and experiment.","The journal of physical chemistry. B","2013","117","45","14141","14150","10.1021/jp4077905","","","0.71073","MoKα","","0.0151","0.0131","","","0.035","0.0354","","","","","","1.137","","","","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",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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","301776","2025-08-18","14:47:49",""
"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",""
"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","301776","2025-08-18","14:47:49",""
"1516734","18.071","0.004","15.375","0.003","15.554","0.003","104.07","0.03","113.02","0.03","98.53","0.03","3711.9","1.9","270","2","271","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O100 -","- C108 H88 N2 O98.27 -","- C108 H88 N2 O98.27 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.5608","AgKα","","0.101","0.0896","","","0.236","0.2514","","","","","","1.104","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516735","18.025","0.004","15.364","0.003","15.541","0.003","103.83","0.03","113.06","0.03","98.61","0.03","3699.8","1.9","265","2","265","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O97 -","- C106.2 H96 N1.85 O94.12 -","- C106.2 H96 N1.85 O94.12 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.1031","0.0991","","","0.2473","0.2524","","","","","","1.19","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516736","17.97","0.004","15.393","0.003","15.514","0.003","103.18","0.03","113.22","0.03","98.91","0.03","3693.4","1.9","260","2","260","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O99 -","- C98.652 H98 N1.221 O95.153 -","- C98.652 H98 N1.221 O95.153 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.0951","0.0925","","","0.2223","0.2263","","","","","","1.067","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516737","17.915","0.002","15.405","0.003","15.542","0.002","103.04","0.01","113.35","0.01","99.15","0.01","3685.5","1.1","220","2","220","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O102 -","- C108 H98 N2 O101 -","- C108 H98 N2 O101 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.1064","0.0832","","","0.22","0.2503","","","","","","1.039","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516738","17.896","0.002","15.389","0.003","15.519","0.002","103.01","0.01","113.43","0.01","99.07","0.01","3672","1.1","220","2","220","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H170 N2 O100 -","- C105.2 H103 N1.85 O99.74 -","- C105.2 H103 N1.85 O99.74 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.71073","MoKα","","0.0826","0.0741","","","0.2002","0.2143","","","","","","1.028","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516739","17.78","0.06","15.31","0.06","15.35","0.06","102.76","0.06","113.31","0.06","99.24","0.06","3596","2","20","2","20","2","","","","","","","","4","P 1","P 1","1","N-acetyl-L-phe-methylester/Beta-Cyclodextrin","","","- C108 H154 N2 O101 -","- C104 H103 N1.75 O100.336 -","- C104 H103 N1.75 O100.336 -","1","1","","Clark, Joanna L.; Peinado, Jessica; Stezowski, John J.; Vold, Robert L.; Huang, Yuanyuan; Hoatson, Gina L.","Molecular recognition in cyclodextrin complexes of amino acid derivatives: the effects of kinetic energy on the molecular recognition of a pseudopeptide in a nonconstraining host environment as revealed by a temperature-dependent crystallographic study.","The journal of physical chemistry. B","2006","110","51","26375","26387","10.1021/jp0652244","","","0.5608","AgKα","","0.0934","0.0859","","","0.2206","0.2304","","","","","","1.035","","","","has coordinates,has disorder","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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"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","301776","2025-08-18","14:47:50",""
"1517070","13.016","0.002","7.5832","0.0014","12.226","0.002","90","","101.477","0.003","90","","1182.6","0.3","293","2","293","2","","","","","","","see text","3","C 1 2/c 1","-C 2yc","15","","","","- Bi16 O56 Ta12 -","- Bi16 O56 Ta12 -","- Bi16 O56 Ta12 -","1","0.125","","Muktha, B.; Priya, M. H.; Madras, Giridhar; Guru Row, T. N.","Synthesis, structure, and photocatalysis in a new structural variant of the Aurivillius phase: LiBi4M3O14 (M = Nb, Ta).","The journal of physical chemistry. B","2005","109","23","11442","11449","10.1021/jp051228h","","","0.71073","MoKa","","0.083","0.078","","","0.196","0.2","","","","","","1.076","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517071","13.035","0.003","7.648","0.002","12.217","0.003","90","","101.512","0.004","90","","1193.4","0.5","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Bi4 Li Nb3 O14 -","- Bi4 Li Nb3 O14 -","- Bi16 Li4 Nb12 O56 -","4","0.5","","Muktha, B.; Priya, M. H.; Madras, Giridhar; Guru Row, T. N.","Synthesis, structure, and photocatalysis in a new structural variant of the Aurivillius phase: LiBi4M3O14 (M = Nb, Ta).","The journal of physical chemistry. B","2005","109","23","11442","11449","10.1021/jp051228h","","","0.71073","MoKa","","0.0576","0.0571","","","0.1626","0.1631","","","","","","1.27","","","","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","301776","2025-08-18","14:47:51",""
"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","301776","2025-08-18","14:47:51",""
"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","301776","2025-08-18","14:47:51",""
"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","301776","2025-08-18","14:47:51",""
"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","301776","2025-08-18","14:47:52",""
"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","301776","2025-08-18","14:47:52",""
"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","301776","2025-08-18","14:47:52",""
"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","301776","2025-08-18","14:47:52",""
"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",""
"1518551","9.2411","0.0005","9.6767","0.0005","13.9904","0.0007","95.234","0.003","97.155","0.003","95.662","0.003","1228.46","0.11","223","","223","","","","","","","","","7","P -1","-P 1","2","mandai1","","","- C14 H26 F6 Li N O10 S2 -","- C14 H26 F6 Li N O10 S2 -","- C28 H52 F12 Li2 N2 O20 S4 -","2","1","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","1.54178","CuKα","","0.0686","0.0631","","","0.1675","0.1733","","","","","","1.043","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518552","9.4304","0.0018","16.507","0.003","18.079","0.003","66.416","0.006","78.33","0.008","81.019","0.008","2517.1","0.8","173","","173","","","","","","","","","7","P -1","-P 1","2","","","","- C14 H26 F6 K N O10 S2 -","- C14 H26 F6 K N O10 S2 -","- C56 H104 F24 K4 N4 O40 S8 -","4","2","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0695","","","","0.2051","","","","","","1.092","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518553","8.838","0.003","9.535","0.003","11.379","0.004","81.162","0.009","78.012","0.009","79.457","0.009","915.5","0.5","173","","173","","","","","","","","","7","P -1","-P 1","2","","","","- C10 H16 F6 Li N O8 S2 -","- C10 H16 F6 Li N O8 S2 -","- C20 H32 F12 Li2 N2 O16 S4 -","2","1","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0424","","","","0.1248","","","","","","1.058","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518554","8.7544","0.0011","8.9026","0.0013","9.1253","0.0017","113.587","0.005","95.75","0.006","106.568","0.0011","605.85","0.17","173","","173","","","","","","","","","7","P -1","-P 1","2","","","","- C14 H24 F6 K N O10 S2 -","- C14 H24 F6 K N2 O10 S2 -","- C14 H24 F6 K N2 O10 S2 -","1","0.5","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0613","","","","0.23","","","","","","0.959","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518555","15.404","0.003","15.758","0.003","16.51","0.003","90","","90","","90","","4007.6","1.3","173","","173","","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C12 H26 F6 K O6 P -","- C12 H26 F6 K O6 P -","- C96 H208 F48 K8 O48 P8 -","8","1","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.71075","MoKα","","","0.0656","","","","0.1761","","","","","","1.128","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518556","17.084","0.004","13.183","0.003","20.904","0.005","90","","105.027","0.003","90","","4547","1.8","223","","223","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C14 H30 F6 K O7 P -","- C14 H30 F6 K O7 P -","- C112 H240 F48 K8 O56 P8 -","8","2","","Mandai, Toshihiko; Yoshida, Kazuki; Tsuzuki, Seiji; Nozawa, Risa; Masu, Hyuma; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Effect of ionic size on solvate stability of glyme-based solvate ionic liquids.","The journal of physical chemistry. B","2015","119","4","1523","1534","10.1021/jp508100s","","","0.7107","MoKα","","","0.0903","","","","0.2446","","","","","","1.052","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518557","6.65059","0.00012","6.89548","0.00017","18.4951","0.0003","81.559","0.0012","84.29","0.001","84.975","0.0014","832.52","0.03","108","","108","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H6 I Li O3 -","- C7 H4 I Li O3 -","- C28 H16 I4 Li4 O12 -","4","2","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","","0.0762","","","","0.0932","","","","","","1.301","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518558","6.86202","0.00014","7.02675","0.00017","18.4262","0.0003","84.11","0.0013","82.711","0.0011","89.611","0.0014","876.62","0.03","107","","107","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H6 I Na O3 -","- C7 H4 I Na O3 -","- C28 H16 I4 Na4 O12 -","4","2","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.0962","0.0825","","","0.194","0.2141","","","","","","0.993","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518559","6.3689","","7.4984","","18.6977","","83.832","","83.446","","84.606","","878.942","","123","","123","","","","","","","","","5","P -1","-P 1","2","","","","- C7 H5 I K O2.5 -","- C7 H4 I K O2.5 -","- C28 H16 I4 K4 O10 -","4","2","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.086","0.0709","","","0.1843","0.1974","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518560","19.6879","0.0003","4.001","","12.0832","0.0002","90","","105.805","","90","","915.83","0.02","106","","106","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 I O3 Rb -","- C7 H4 I O3 Rb -","- C28 H16 I4 O12 Rb4 -","4","1","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.0568","0.0559","","","0.1441","0.1445","","","","","","1.088","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518561","19.6351","0.0003","4.13863","0.0001","12.4789","0.0002","90","","106.518","0.001","90","","972.22","0.03","119","","119","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 Cs I O3 -","- C7 H4 Cs I O3 -","- C28 H16 Cs4 I4 O12 -","4","1","","Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki","Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).","The journal of physical chemistry. B","2015","119","4","1768","1777","10.1021/jp5112026","","","1.54187","CuKα","","0.1074","0.1028","","","0.2447","0.248","","","","","","1.063","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518562","12.476","0.002","8.8085","0.0015","23.896","0.004","90","","103.508","0.006","90","","2553.4","0.7","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C30 H23 F3 N2 O2 -","- C30 H23 F3 N2 O2 -","- C120 H92 F12 N8 O8 -","4","1","","Jeżewski, Artur; Hammann, Tommy; Cywiński, Piotr J; Gryko, Daniel T.","Optical Behavior of Substituted 4-(2'-Hydroxyphenyl)imidazoles.","The journal of physical chemistry. B","2015","119","6","2507","2514","10.1021/jp507992x","","","1.54178","CuKα","","0.2977","0.0813","","","0.0609","0.102","","","","","","0.928","","","","has coordinates,has disorder","301776","2025-08-18","14:47:53",""
"1518563","16.6424","0.0006","9.314","0.0003","17.808","0.0007","90","","99.221","0.002","90","","2724.7","0.17","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C60 H48 F6 N4 O5 -","- C60 H48 F6 N4 O5 -","- C120 H96 F12 N8 O10 -","2","0.5","","Jeżewski, Artur; Hammann, Tommy; Cywiński, Piotr J; Gryko, Daniel T.","Optical Behavior of Substituted 4-(2'-Hydroxyphenyl)imidazoles.","The journal of physical chemistry. B","2015","119","6","2507","2514","10.1021/jp507992x","","","1.54178","CuKα","","0.1677","0.1504","","","0.4373","0.4836","","","","","","1.963","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518760","29.8268","0.0015","17.7117","0.0009","38.0786","0.0019","90","","96.79","0.0007","90","","19975.2","1.7","15","2","15","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","Rubpyperoxocryptand","","","- C193.98 H267.94 N41 O29 Ru2 -","- C193.98 H267.94 N41 O29 Ru2 -","- C775.92 H1071.76 N164 O116 Ru8 -","4","0.5","","Anderson, Bryce L.; Maher, Andrew G.; Nava, Matthew; Lopez, Nazario; Cummins, Christopher C.; Nocera, Daniel G.","Ultrafast Photoinduced Electron Transfer from Peroxide Dianion.","The journal of physical chemistry. B","2015","119","24","7422","7429","10.1021/jp5110505","","","0.41328","synchrotron","","0.0884","0.0679","","","0.1923","0.2154","","","","","","1.076","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1519847","16.8512","0.001","11.1738","0.0008","11.0083","0.0008","90","","104.138","0.003","90","","2010","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","dimethylcyclohexylammonium bicarbonate","","","- C9 H19 N O3 -","- C9 H19 N O3 -","- C72 H152 N8 O24 -","8","2","","McNally, Joshua S.; Noll, Bruce; Orme, Christopher J.; Wilson, Aaron D.","Density Functional Theory Analysis of the Impact of Steric Interaction on the Function of Switchable Polarity Solvents.","The journal of physical chemistry. B","2015","119","22","6766","","10.1021/acs.jpcb.5b03167","","","0.71073","MoKα","","0.0563","0.0386","","","0.0864","0.0944","","","","","","1.017","","","","has coordinates","301776","2025-08-18","14:47:54",""
"1543453","9.0158","0.0006","12.2248","0.0007","13.1669","0.0008","108.203","0.001","99.324","0.001","107.088","0.001","1265.2","0.14","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C60 H58 Cl4 N4 O2 -","- C60 H58 Cl4 N4 O2 -","- C60 H58 Cl4 N4 O2 -","1","0.5","","Zhu, Yangjie; Chen, Weiping; Wang, Tong; Wang, Haibo; Wang, Yue; Yan, Donghang","Highly Crystalline Films of Organic Small Molecules with Alkyl Chains Fabricated by Weak Epitaxy Growth.","The journal of physical chemistry. B","2016","120","18","4310","4318","10.1021/acs.jpcb.6b01579","","","0.71073","MoKα","","0.0781","0.0637","","","0.1792","0.1993","","","","","","1.046","","","","has coordinates","301779","2025-08-18","16:06:47",""
"1551028","7.2493","0.001","9.8263","0.0014","26.749","0.004","88.713","0.012","87.642","0.012","72.098","0.013","1811.5","0.5","298","0.2","298","0.2","","","","","","","","5","P -1","-P 1","2","","","","- C39 H43 Cl2 N3 O4 -","- C39 H43 Cl2 N3 O4 -","- C78 H86 Cl4 N6 O8 -","2","1","","Begum, Nazma; Kaur, Supreet; Mohiuddin, Golam; Nandi, Rajib; Gupta, Santosh Prasad; Rao, Nandiraju V. S.; Pal, Santanu Kumar","Structural Understanding, Photoswitchability, and Supergelation of a New Class of Four Ring-Based Bent-Shaped Liquid Crystal.","The journal of physical chemistry. B","2019","","","","","10.1021/acs.jpcb.9b01456","","x-ray","0.71073","MoKα","","0.1761","0.0706","","","0.1565","0.2344","","","","","","0.97","","","","has coordinates","301780","2025-08-18","21:43:23",""
"1554031","11.6367","0.0007","27.4387","0.0018","11.7856","0.0007","90","","95.372","0.004","90","","3746.6","0.4","100","","99.99","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","PerNO","","- C26 H22 N O -","- C26 H22 N O -","- C208 H176 N8 O8 -","8","2","","Dyar, Scott M.; Margulies, Eric A.; Horwitz, Noah E.; Brown, Kristen E.; Krzyaniak, Matthew D.; Wasielewski, Michael R.","Photogenerated Quartet State Formation in a Compact Ring-Fused Perylene-Nitroxide.","The journal of physical chemistry. B","2015","119","43","13560","13569","10.1021/acs.jpcb.5b02378","","","1.54178","CuKα","","0.1106","0.0885","","","0.2414","0.2596","","","","","","1.061","","","","has coordinates","236463","2020-10-21","18:00:00",""
"1554032","9.6761","0.0003","10.502","0.0004","10.8995","0.0004","76.6369","0.0019","80.4476","0.0018","76.735","0.002","1041.37","0.06","120","","120","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H26 N O5 -","- C24 H26 N O5 -","- C48 H52 N2 O10 -","2","1","","Ravat, Prince; Baumgarten, Martin","Positional Isomers of Tetramethoxypyrene-based Mono- and Biradicals.","The journal of physical chemistry. B","2015","119","43","13649","13655","10.1021/acs.jpcb.5b03056","","","0.71073","MoKα","","0.0662","0.0539","","0.0808","0.0643","0.0639","","","","","","1.0552","","","","has coordinates","236465","2020-10-21","18:00:00",""
"1554033","8.1986","0.0002","21.6402","0.0009","11.6933","0.0005","90","","100.589","0.002","90","","2039.29","0.13","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C24 H26 N O5 -","- C24 H26 N O5 -","- C96 H104 N4 O20 -","4","1","","Ravat, Prince; Baumgarten, Martin","Positional Isomers of Tetramethoxypyrene-based Mono- and Biradicals.","The journal of physical chemistry. B","2015","119","43","13649","13655","10.1021/acs.jpcb.5b03056","","","0.71073","MoKα","","0.087","0.0671","","0.0808","0.0754","0.0749","","","","","","1.0279","","","","has coordinates","236467","2020-10-21","18:00:00",""
"1554034","6.57487","0.00008","10.21418","0.00012","15.22634","0.00017","90","","90","","90","","1022.55","0.02","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C6 Br2 N4 O4 S -","- C6 Br2 N4 O4 S -","- C24 Br8 N16 O16 S4 -","4","1","","Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N.","Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.","The journal of physical chemistry. B","2015","119","34","11382","11390","10.1021/acs.jpcb.5b03533","","x-ray","0.71073","MoKα","","0.062","0.0356","","","0.0553","0.06","","","","","","0.947","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554035","9.167","0.0005","10.2561","0.0005","11.4773","0.0006","86.709","0.004","77.084","0.004","76.289","0.004","1021.78","0.09","100","2","100.15","","","","","","","","","5","P -1","-P 1","2","","","","- C6 Br2 N4 O4 S -","- C6 Br2 N4 O4 S -","- C24 Br8 N16 O16 S4 -","4","2","","Pavan, Mysore S.; Jana, Ajay Kumar; Natarajan, S.; Guru Row, Tayur N.","Halogen Bonding and Chalcogen Bonding in 4,7-Dibromo-5,6-dinitro-2,1,3-benzothiadiazole.","The journal of physical chemistry. B","2015","119","34","11382","11390","10.1021/acs.jpcb.5b03533","","x-ray","0.71073","MoKα","","0.0501","0.0397","","","0.0733","0.0797","","","","","","1.037","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554036","32.1","0.0015","4.1188","0.0002","9.6966","0.0004","90","","90","","90","","1282.02","0.1","120","2","120","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C11 H5 N2 O5 a -","- C14 H14 N2 O5 -","- C56 H56 N8 O20 -","4","1","","Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.","Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study.","The journal of physical chemistry. B","2015","119","33","10466","10477","10.1021/acs.jpcb.5b05082","","","0.71073","MoKα","","0.0356","0.0333","","","0.0866","0.0884","","","","","","1.031","","","","has coordinates","236472","2020-10-21","18:00:00",""
"1554037","13.8869","0.0005","8.01874","0.00018","12.8184","0.0004","90","","115.187","0.004","90","","1291.69","0.08","150.01","0.1","150.01","0.1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H13 N O5 -","- C14 H13 N O5 -","- C56 H52 N4 O20 -","4","1","","Manin, Alex N.; Voronin, Alexander P.; Shishkina, Anastasia V.; Vener, Mikhail V.; Churakov, Andrei V.; Perlovich, German L.","Influence of Secondary Interactions on the Structure, Sublimation Thermodynamics, and Solubility of Salicylate:4-Hydroxybenzamide Cocrystals. Combined Experimental and Theoretical Study.","The journal of physical chemistry. B","2015","119","33","10466","10477","10.1021/acs.jpcb.5b05082","","","0.71073","MoKα","","0.0551","0.0391","","","0.092","0.1009","","","","","","1.038","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554038","3.614","0.0007","16.42","0.003","6.773","0.003","90","","90.36","0.03","90","","401.9","0.2","293","","293","","","","1700000","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C4 H6 O2 -","- C4 H6 O2 -","- C16 H24 O8 -","4","1","","Marshall, William G.; Urquhart, Andrew J.; Oswald, Iain D. H.","Investigation of Methacrylic Acid at High Pressure Using Neutron Diffraction.","The journal of physical chemistry. B","2015","119","36","12147","12154","10.1021/acs.jpcb.5b07106","","","0.71073","MoKα","","0.1112","0.0551","","0.1434","0.0474","0.0474","","","","","","1.164","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554039","16.652","0.003","17.462","0.004","22.655","0.005","90.18","0.03","108.31","0.03","116.32","0.03","5527","3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C56 H50 Co N6 O7 -","- C56 H50 Co N6 O7 -","- C224 H200 Co4 N24 O28 -","4","2","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","0.71073","MoKα","","0.0966","0.0689","","","0.1711","0.1853","","","","","","1.062","","","","has coordinates,has disorder","236476","2020-10-21","18:00:00",""
"1554040","15.633","0.003","16.027","0.003","16.146","0.003","61.61","0.03","63.25","0.03","63.09","0.03","3027.9","1.5","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C59 H56 Co N6 O7 -","- C59 H56 Co N6 O7 -","- C118 H112 Co2 N12 O14 -","2","1","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","0.71073","MoKα","","0.1289","0.1041","","","0.2522","0.2646","","","","","","1.096","","","","has coordinates,has disorder","236478","2020-10-21","18:00:00",""
"1554041","14.149","0.003","16.352","0.003","16.598","0.003","60.98","0.03","85.09","0.03","65.72","0.03","3029.6","1.7","113","2","113","2","","","","","","","","5","P -1","-P 1","2","","","","- C58 H54 Co N6 O7 -","- C58 H54 Co N6 O7 -","- C116 H108 Co2 N12 O14 -","2","1","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","0.71073","MoKα","","0.1573","0.115","","","0.2786","0.3013","","","","","","1.024","","","","has coordinates,has disorder","236480","2020-10-21","18:00:00",""
"1554042","18.9824","0.0005","21.2118","0.0005","28.7759","0.0007","73.804","0.002","74.979","0.002","67.777","0.002","10145.2","0.5","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C57 H49 Cl3 Co N6 O6 -","- C57 H49 Cl3 Co N6 O6 -","- C456 H392 Cl24 Co8 N48 O48 -","8","4","","Liu, Qiuhua; Zhang, Xi; Zeng, Wennan; Wang, Jianxiu; Zhou, Zaichun","Fine-Tuning of Electronic Structure of Cobalt(II) Ion in Nonplanar Porphyrins and Tracking of a Cross-Hybrid Stage: Implications for the Distortion of Natural Tetrapyrrole Macrocycles.","The journal of physical chemistry. B","2015","119","44","14102","14110","10.1021/acs.jpcb.5b08431","","","1.54178","CuKα","","0.1397","0.1105","","","0.2802","0.2974","","","","","","1.071","","","","has coordinates,has disorder","236482","2020-10-21","18:00:00",""
"1554043","16.5192","0.0006","16.5192","0.0006","46.471","0.003","90","","90","","90","","12681.2","1","200","2","200.15","","","","","","","","","4","P 41 21 2","P 4abw 2nw","92","","","","- C45.5 Cl6 Eu P3 -","- C45.5 Cl6 Eu P3 -","- C364 Cl48 Eu8 P24 -","8","1","","Alvarez-Vicente, Jorge; Dandil, Sahra; Banerjee, Dipanjan; Gunaratne, H. Q. Nimal; Gray, Suzanne; Felton, Solveig; Srinivasan, Geetha; Kaczmarek, Anna M.; Van Deun, Rik; Nockemann, Peter","Easily Accessible Rare-Earth-Containing Phosphonium Room-Temperature Ionic Liquids: EXAFS, Luminescence, and Magnetic Properties.","The journal of physical chemistry. B","2016","120","23","5301","5311","10.1021/acs.jpcb.6b03870","","","0.71073","MoKα","","0.1469","0.1267","","","0.2721","0.2823","","","","","","1.198","","","","has coordinates","236484","2020-10-21","18:00:00",""
"1554044","6.4415","0.0005","7.3787","0.0006","8.5998","0.0008","105.661","0.004","107.985","0.003","96.254","0.003","366","0.05","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C10 H14 Co N8 O2 -","- C10 H14 Co N8 O2 -","- C10 H14 Co N8 O2 -","1","0.5","","Pal, Pampi; Konar, Saugata; Lama, Prem; Das, Kinsuk; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata","On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer.","The journal of physical chemistry. B","2016","120","27","6803","6811","10.1021/acs.jpcb.6b04046","","","0.71073","MoKα","","0.0378","0.0376","","","0.1269","0.1271","","","","","","1.126","","","","has coordinates","236486","2020-10-21","18:00:00",""
"1554045","13.9366","0.001","8.8995","0.0006","14.6385","0.001","90","","117.76","0.002","90","","1606.63","0.19","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H11 Co N9 -","- C14 H11 Co N9 -","- C56 H44 Co4 N36 -","4","1","","Pal, Pampi; Konar, Saugata; Lama, Prem; Das, Kinsuk; Bauzá, Antonio; Frontera, Antonio; Mukhopadhyay, Subrata","On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer.","The journal of physical chemistry. B","2016","120","27","6803","6811","10.1021/acs.jpcb.6b04046","","","0.71073","MoKα","","0.0514","0.0398","","","0.1495","0.1565","","","","","","1.277","","","","has coordinates","236487","2020-10-21","18:00:00",""
"1554046","11.549","0.005","11.549","0.005","27.874","0.005","90","0.005","90","0.005","120","0.005","3220","2","100","","100","","","","","","","","","4","P 32 2 1","P 32 2""","154","","","","- C53 H47 N O6 -","- C53 H47 N O6 -","- C159 H141 N3 O18 -","3","0.5","","Pitrat, Delphine; Daugey, Nicolas; Jean, Marion; Vanthuyne, Nicolas; Wien, Frank; Ducasse, Laurent; Calin, Nathalie; Buffeteau, Thierry; Brotin, Thierry","Unusual Chiroptical Properties of the Cryptophane-222 Skeleton.","The journal of physical chemistry. B","2016","120","49","12650","12659","10.1021/acs.jpcb.6b09771","","","1.5418","CuKα","","0.0472","0.0468","","","0.1252","0.1258","","","","","","1.04","","","","has coordinates,has disorder","236489","2020-10-21","18:00:00",""
"1554047","11.5313","0.0007","11.5313","0.0007","27.9387","0.0018","90","","90","","120","","3217.3","0.3","100","","100","","","","","","","","","3","P 31 2 1","P 31 2""","152","","","","- C48 H42 O6 -","- C48 H42 O6 -","- C144 H126 O18 -","3","0.5","","Pitrat, Delphine; Daugey, Nicolas; Jean, Marion; Vanthuyne, Nicolas; Wien, Frank; Ducasse, Laurent; Calin, Nathalie; Buffeteau, Thierry; Brotin, Thierry","Unusual Chiroptical Properties of the Cryptophane-222 Skeleton.","The journal of physical chemistry. B","2016","120","49","12650","12659","10.1021/acs.jpcb.6b09771","","","1.54184","CuKα","","0.0504","0.0472","","","0.1187","0.1222","","","","","","1.084","","","","has coordinates,has disorder","301780","2025-08-18","21:43:31",""
"1554048","22.184","0.003","9.3308","0.0011","8.3408","0.001","90","","93.793","0.002","90","","1722.7","0.4","120","","120","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C19 H28 O3 -","- C19 H28 O3 -","- C76 H112 O12 -","4","1","","Yoshida, Jun; Tamura, Syuhei; Hoshino, Keisuke; Yuge, Hidetaka; Sato, Hisako; Yamazaki, Akane; Yoneda, Shigetaka; Watanabe, Go","Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics Simulation Study.","The journal of physical chemistry. B","2018","122","46","10615","10626","10.1021/acs.jpcb.8b07653","","","0.71073","MoKα","","0.0765","0.0434","","","0.1208","0.145","","","","","","0.894","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554049","8.3747","0.0007","7.8561","0.0006","14.2286","0.0012","90","","100.751","0.001","90","","919.7","0.13","173","2","173","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C17 H18 Br O6 Ru -","- C17 H18 Br O6 Ru -","- C34 H36 Br2 O12 Ru2 -","2","1","","Yoshida, Jun; Tamura, Syuhei; Hoshino, Keisuke; Yuge, Hidetaka; Sato, Hisako; Yamazaki, Akane; Yoneda, Shigetaka; Watanabe, Go","Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics Simulation Study.","The journal of physical chemistry. B","2018","122","46","10615","10626","10.1021/acs.jpcb.8b07653","","","0.71073","MoKα","","0.0212","0.0199","","","0.0455","0.0459","","","","","","0.826","","","","has coordinates","301780","2025-08-18","21:43:31",""
"1554050","5.0746","0.0004","22.6735","0.0013","9.7382","0.0006","90","","91.266","0.006","90","","1120.19","0.13","223","","223","","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C4 H8 F2 Li N O6 S3 -","- C4 H8 F2 Li N O6 S3 -","- C16 H32 F8 Li4 N4 O24 S12 -","4","1","","Dokko, Kaoru; Watanabe, Daiki; Ugata, Yosuke; Thomas, Morgan L.; Tsuzuki, Seiji; Shinoda, Wataru; Hashimoto, Kei; Ueno, Kazuhide; Umebayashi, Yasuhiro; Watanabe, Masayoshi","Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated Sulfolane-Based Liquid Electrolytes.","The journal of physical chemistry. B","2018","122","47","10736","10745","10.1021/acs.jpcb.8b09439","","x-ray","0.71073","MoKα","","0.0935","0.0523","","","0.1374","0.1627","","","","","","0.954","","","","has coordinates","236498","2020-10-21","18:00:00",""
"1554051","5.156","0.0011","8.8536","0.0017","18.337","0.003","90","","90","","90","","837.1","0.3","223","","223","","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C4 H8 B F4 Li O2 S -","- C4 H8 B F4 Li O2 S -","- C16 H32 B4 F16 Li4 O8 S4 -","4","1","","Dokko, Kaoru; Watanabe, Daiki; Ugata, Yosuke; Thomas, Morgan L.; Tsuzuki, Seiji; Shinoda, Wataru; Hashimoto, Kei; Ueno, Kazuhide; Umebayashi, Yasuhiro; Watanabe, Masayoshi","Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated Sulfolane-Based Liquid Electrolytes.","The journal of physical chemistry. B","2018","122","47","10736","10745","10.1021/acs.jpcb.8b09439","","x-ray","0.71073","MoKα","","0.0529","0.0447","","","0.1128","0.1177","","","","","","0.88","","","","has coordinates","236500","2020-10-21","18:00:00",""
"1554052","8.7664","0.0013","8.5519","0.0019","19.416","0.005","90","","94.157","0.016","90","","1451.8","0.5","223","","223","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C4 H4 Cl Li O10 S -","- C6.4 H12.8 Cl0.8 Li0.8 O6.4 S1.6 -","- C32 H64 Cl4 Li4 O32 S8 -","5","1.25","","Dokko, Kaoru; Watanabe, Daiki; Ugata, Yosuke; Thomas, Morgan L.; Tsuzuki, Seiji; Shinoda, Wataru; Hashimoto, Kei; Ueno, Kazuhide; Umebayashi, Yasuhiro; Watanabe, Masayoshi","Direct Evidence for Li Ion Hopping Conduction in Highly Concentrated Sulfolane-Based Liquid Electrolytes.","The journal of physical chemistry. B","2018","122","47","10736","10745","10.1021/acs.jpcb.8b09439","","","0.71073","MoKα","","0.205","0.084","","","0.1761","0.2298","","","","","","1.01","","","","has coordinates","236502","2020-10-21","18:00:00",""
"1556092","9.0288","0.0007","17.5533","0.0013","12.8039","0.001","90","","102.095","0.001","90","","1984.2","0.3","100","0.1","100","0.1","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","eispd06","","","- C23 H16 Cl N3 O4 Pt -","- C23 H16 Cl N3 O4 Pt -","- C92 H64 Cl4 N12 O16 Pt4 -","4","1","","Du, Pingwu; Schneider, Jacob; Jarosz, Paul; Zhang, Jie; Brennessel, William W.; Eisenberg, Richard","Photoinduced electron transfer in platinum(II) terpyridyl acetylide chromophores: reductive and oxidative quenching and hydrogen production.","The journal of physical chemistry. B","2007","111","24","6887","6894","10.1021/jp072187n","","","0.71073","MoKα","","0.02","0.0173","","","0.0378","0.0386","","","","","","1.044","","","","has coordinates","243452","2020-10-21","18:00:00",""
"1557788","8.3415","0.0004","10.1215","0.0004","25.9996","0.0012","90","","90","","90","","2195.11","0.17","173","2","173","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C10 H14 I N2 O2 -","- C10 H14 I N2 O2 -","- C80 H112 I8 N16 O16 -","8","1","","Yang, Zhimin; Stein, Richard A.; Ngendahimana, Thacien; Pink, Maren; Rajca, Suchada; Jeschke, Gunnar; Eaton, Sandra S.; Eaton, Gareth R.; Mchaourab, Hassane S.; Rajca, Andrzej","Supramolecular Approach to Electron Paramagnetic Resonance Distance Measurement of Spin-Labeled Proteins.","The journal of physical chemistry. B","2020","","","","","10.1021/acs.jpcb.0c00743","","","0.71073","MoKα","","0.0225","0.0172","","","0.0551","0.0694","","","","","","1.301","","","","has coordinates","250737","2020-10-21","18:00:00",""
"1558383","12.3819","0.0014","12.8413","0.0014","14.0834","0.0016","86.212","0.004","84.496","0.004","72.066","0.003","2119.1","0.4","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C27 H20 N2 O2 S -","- C27 H20 N2 O2 S -","- C108 H80 N8 O8 S4 -","4","2","","Jena, Satyam; Dhanalakshmi, Pandi; Bano, Gulista; Thilagar, Pakkirisamy","Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells.","The journal of physical chemistry. B","2020","124","26","5393","5406","10.1021/acs.jpcb.0c04115","","","0.71073","MoKα","","0.1238","0.092","","","0.2942","0.3128","","","","","","1.086","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1558384","27.169","0.005","7.8353","0.0014","19.215","0.003","90","","90","","90","","4090.4","1.2","296","2","296","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","","","- C27 H20 N2 O3 -","- C27 H20 N2 O3 -","- C216 H160 N16 O24 -","8","1","","Jena, Satyam; Dhanalakshmi, Pandi; Bano, Gulista; Thilagar, Pakkirisamy","Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells.","The journal of physical chemistry. B","2020","124","26","5393","5406","10.1021/acs.jpcb.0c04115","","","0.71073","MoKα","","0.0897","0.0749","","","0.1766","0.1863","","","","","","1.079","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1558385","28.102","0.011","8.21","0.003","19.944","0.008","90","","115.706","0.011","90","","4146","3","296","2","296","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C27 H20 N2 O2 -","- C27 H20 N2 O2 -","- C216 H160 N16 O16 -","8","1","","Jena, Satyam; Dhanalakshmi, Pandi; Bano, Gulista; Thilagar, Pakkirisamy","Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells.","The journal of physical chemistry. B","2020","124","26","5393","5406","10.1021/acs.jpcb.0c04115","","","0.71073","MoKα","","0.1938","0.0848","","","0.1647","0.2073","","","","","","1.046","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1558386","12.063","0.002","27.127","0.005","8.2526","0.0014","90","","129.29","0.006","90","","2090.1","0.7","296","2","296","2","","","","","","","","4","C 1 c 1","C -2yc","9","","","","- C27 H20 N2 O2 -","- C27 H20 N2 O2 -","- C108 H80 N8 O8 -","4","1","","Jena, Satyam; Dhanalakshmi, Pandi; Bano, Gulista; Thilagar, Pakkirisamy","Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells.","The journal of physical chemistry. B","2020","124","26","5393","5406","10.1021/acs.jpcb.0c04115","","","0.71073","MoKα","","0.1045","0.0735","","","0.2065","0.2338","","","","","","1.061","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1558387","7.8985","0.0007","11.3746","0.0011","13.1673","0.0013","79.62","0.005","73.19","0.005","70.55","0.005","1063.19","0.18","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C27 H22 N2 O2 -","- C27 H22 N2 O2 -","- C54 H44 N4 O4 -","2","1","","Jena, Satyam; Dhanalakshmi, Pandi; Bano, Gulista; Thilagar, Pakkirisamy","Delayed Fluorescence, Room Temperature Phosphorescence, and Mechanofluorochromic Naphthalimides: Differential Imaging of Normoxia and Hypoxia Live Cancer Cells.","The journal of physical chemistry. B","2020","124","26","5393","5406","10.1021/acs.jpcb.0c04115","","","0.71073","MoKα","","0.1037","0.0864","","","0.254","0.2757","","","","","","1.09","","","","has coordinates","301780","2025-08-18","21:43:38",""
"1559883","11.8942","0.0002","24.6471","0.0004","14.7953","0.001","90","","110.06","0.008","90","","4074.2","0.4","123","","123","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C47 H36 B Cl3 F2 N2 O4 -","- C47 H36 B Cl3 F2 N2 O4 -","- C188 H144 B4 Cl12 F8 N8 O16 -","4","1","","Zatsikha, Yuriy V.; Blesener, Tanner S.; King, Alex J.; Healy, Andrew T.; Goff, Philip C.; Didukh, Natalia O.; Blank, David A.; Kovtun, Yuriy P.; Nemykin, Victor N.","Fully Conjugated Pyrene-BODIPY and Pyrene-BODIPY-Ferrocene Dyads and Triads: Synthesis, Characterization, and Selective Noncovalent Interactions with Nanocarbon Materials.","The journal of physical chemistry. B","2020","","","","","10.1021/acs.jpcb.0c10074","","","1.54187","CuKα","","0.1948","0.1027","","0.2312","0.1536","0.2312","","","","","","0.9563","","","","has coordinates","260216","2020-12-30","00:46:29",""
"1559884","12.1367","0.0006","14.2874","0.0006","14.5167","0.001","112.536","0.008","98.382","0.007","90.203","0.006","2295.3","0.3","123","","123","","","","","","","","","6","P -1","-P 1","2","","","","- C63 H43 B F2 N2 O4 -","- C63 H43 B F2 N2 O4 -","- C126 H86 B2 F4 N4 O8 -","2","1","","Zatsikha, Yuriy V.; Blesener, Tanner S.; King, Alex J.; Healy, Andrew T.; Goff, Philip C.; Didukh, Natalia O.; Blank, David A.; Kovtun, Yuriy P.; Nemykin, Victor N.","Fully Conjugated Pyrene-BODIPY and Pyrene-BODIPY-Ferrocene Dyads and Triads: Synthesis, Characterization, and Selective Noncovalent Interactions with Nanocarbon Materials.","The journal of physical chemistry. B","2020","","","","","10.1021/acs.jpcb.0c10074","","","0.71075","MoKα","","0.1701","0.0628","","0.2016","0.1058","0.2016","","","","","","1.0069","","","","has coordinates","277994","2022-09-20","08:32:41",""
"1563411","5.1068","0.0004","8.5769","0.0006","17.3195","0.0011","90","","90","","90","","758.6","0.09","223","2","223","2","","","","","","","","7","P 21 21 21","P 2ac 2ab","19","","","","- C2 H6 B F4 Li O2 S -","- C2 H6 B F4 Li O2 S -","- C8 H24 B4 F16 Li4 O8 S4 -","4","1","","Ugata, Yosuke; Sasagawa, Shohei; Tatara, Ryoichi; Ueno, Kazuhide; Watanabe, Masayoshi; Dokko, Kaoru","Structural Effects of Solvents on Li-Ion-Hopping Conduction in Highly Concentrated LiBF<sub>4</sub>/Sulfone Solutions.","The journal of physical chemistry. B","2021","125","24","6600","6608","10.1021/acs.jpcb.1c01361","","","0.71073","MoKα","","0.0505","0.0453","","","0.1131","0.1162","","","","","","1.08","","","","has coordinates","266972","2021-07-04","01:48:38",""
"1564538","24.6363","0.0015","16.8157","0.0008","10.0197","0.0004","90","","90","","90","","4150.9","0.4","293","2","293","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","","'2-[(2-azaniumyl-3-phenylpropanoyl)amino]-3-phenylpropanoate propan-1-ol solvate'","","- C19.8 H24.8 N2 O3.6 -","- C19.8 H24.8 N2 O3.6 -","- C158.4 H198.4 N16 O28.8 -","8","2","","Chaker, Ziyad; Chervy, Pierre; Boulard, Yves; Bressanelli, Stéphane; Retailleau, Pascal; Paternostre, Maité; Charpentier, Thibault","Systematic Method for the Exploration, Representation, and Classification of the Diphenylalanine Solvatomorphic Space.","The journal of physical chemistry. B","2021","125","33","9454","9466","10.1021/acs.jpcb.1c04203","","x-ray","0.71073","MoKα","","0.11","0.0854","","","0.239","0.266","","","","","","1.03","","","","has coordinates","268461","2021-09-04","01:21:22",""
"1565114","10.1344","0.0015","11.872","0.0018","24.645","0.003","89.272","0.004","83.728","0.004","78.417","0.004","2887.3","0.7","173","","173","","","","","","","","","4","P -1","-P 1","2","","","","- C74 H71 N2 O2 -","- C74 H71 N2 O2 -","- C148 H142 N4 O4 -","2","1","","Usta, Hakan; Cosut, Bunyemin; Alkan, Fahri","Understanding and Tailoring Excited State Properties in Solution-Processable Oligo(<i>p</i>-phenyleneethynylene)s: Highly Fluorescent Hybridized Local and Charge Transfer Character via Experiment and Theory.","The journal of physical chemistry. B","2021","125","42","11717","11731","10.1021/acs.jpcb.1c07165","","","0.71073","MoKα","","0.1673","0.0781","","","0.1686","0.2087","","","","","","1.027","","","","has coordinates","270285","2021-11-04","01:14:40",""
"1566737","10.4997","0.0003","15.5071","0.0005","35.5889","0.0005","83.392","0.002","82.236","0.002","71.57","0.003","5430.8","0.3","149.99","0.1","149.99","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C108.96 H78.42 Cl1.5 N5 O12 -","- C108.96 H78.42 Cl1.5 N5 O12 -","- C217.92 H156.84 Cl3 N10 O24 -","2","1","","Loong, Hao; Zhou, Jiadong; Jiang, Nianqiang; Feng, Yi; Xie, Guojing; Liu, Linlin; Xie, Zengqi","Photoinduced Cascading Charge Transfer in Perylene Bisimide-Based Triads.","The journal of physical chemistry. B","2022","126","12","2441","2448","10.1021/acs.jpcb.2c00965","","x-ray","1.54184","CuKα","","0.1754","0.1474","","","0.3999","0.4403","","","","","","1.264","","","","has coordinates,has disorder","274290","2022-04-04","00:04:17",""