Crystallography Open Database
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Searching journal of publication like 'The Journal of Physical Chemistry B'
| COD ID: 1501634 | |
| CIF file | Formula: - C26 H26 N2 O2 S - Comments: M. Amine Fourati; Thierry Maris; William G. Skene; C. Géraldine Bazuin; Robert E. Prud'homme Photophysical, Electrochemical and Crystallographic Investigations of the Fluorophore 2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene The Journal of Physical Chemistry B 115 (2011) 12362-12369 Space group: P 1 21/n 1 Cell volume: 2264.84 Cell parameters: 17.9167; 6.2563; 21.1871; 90; 107.512; 90; |
| COD ID: 1505767 | |
| CIF file | Formula: - C19 H28 N2 O3 - Comments: Parrish, Damon; Zhurova, Elizabeth A.; Kirschbaum, Kristin; Pinkerton, A. Alan Experimental Charge Density Study of Estrogens: 17β-Estradiol·Urea The Journal of Physical Chemistry B 110(51) (2006) 26442-26447 Space group: P 21 21 21 Cell volume: 1792.1 Cell parameters: 7.9022; 9.2228; 24.589; 90; 90; 90; |
| COD ID: 1506805 | |
| CIF file | Formula: - C18 H19 N O4 - Comments: Grabowski, Sławomir J.; Pfitzner, Arno; Zabel, Manfred; Dubis, Alina T.; Palusiak, Marcin Intramolecular H···H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives The Journal of Physical Chemistry B 108(6) (2004) 1831 Space group: P 1 21/c 1 Cell volume: 1647.1 Cell parameters: 9.0694; 22.47; 8.1591; 90; 97.872; 90; |
| COD ID: 1506806 | |
| CIF file | Formula: - C19 H21 N O4 - Comments: Grabowski, Sławomir J.; Pfitzner, Arno; Zabel, Manfred; Dubis, Alina T.; Palusiak, Marcin Intramolecular H···H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives The Journal of Physical Chemistry B 108(6) (2004) 1831 Space group: P 1 21/c 1 Cell volume: 1702.02 Cell parameters: 8.9277; 23.583; 8.1672; 90; 98.186; 90; |
| COD ID: 1506810 | |
| CIF file | Formula: - C46 H54 N14 Ni O8 - Comments: Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins The Journal of Physical Chemistry B 108(7) (2004) 2173 Space group: P -1 Cell volume: 2407.3 Cell parameters: 13.181; 13.563; 14.545; 91.87; 96.19; 110.94; |
| COD ID: 1506811 | |
| CIF file | Formula: - C48 H58 N14 Ni O8 - Comments: Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins The Journal of Physical Chemistry B 108(7) (2004) 2173 Space group: P 1 21/n 1 Cell volume: 4873.7 Cell parameters: 14.351; 22.677; 15.373; 90; 103.05; 90; |
| COD ID: 1506812 | |
| CIF file | Formula: - C43 H50 Cl2 N12 Ni O8 - Comments: Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins The Journal of Physical Chemistry B 108(7) (2004) 2173 Space group: P -1 Cell volume: 2303.7 Cell parameters: 12.795; 13.686; 15.496; 107.75; 104.22; 106.73; |
| COD ID: 1506813 | |
| CIF file | Formula: - C54 H52 N14 Ni O8 Se3 - Comments: Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins The Journal of Physical Chemistry B 108(7) (2004) 2173 Space group: P 1 21/c 1 Cell volume: 5553.6 Cell parameters: 18.917; 23.658; 12.853; 90; 105.1; 90; |
| COD ID: 1506815 | |
| CIF file | Formula: - C10 H8 N4 S - Comments: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V. Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials† The Journal of Physical Chemistry B 108(25) (2004) 8531 Space group: P 1 21/c 1 Cell volume: 2176.8 Cell parameters: 7.252; 22.588; 13.668; 90; 103.53; 90; |
| COD ID: 1506816 | |
| CIF file | Formula: - C12 H11 N5 S - Comments: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V. Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials† The Journal of Physical Chemistry B 108(25) (2004) 8531 Space group: P 1 21/c 1 Cell volume: 1364.1 Cell parameters: 6.631; 28.084; 7.325; 90; 90.12; 90; |
| COD ID: 1506817 | |
| CIF file | Formula: - C10 H8 N4 S - Comments: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V. Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials† The Journal of Physical Chemistry B 108(25) (2004) 8531 Space group: P 1 21 1 Cell volume: 1087.3 Cell parameters: 6.894; 12.355; 13.064; 90; 102.27; 90; |
| COD ID: 1506818 | |
| CIF file | Formula: - C9 H7 N4 O1.5 - Comments: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V. Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials† The Journal of Physical Chemistry B 108(25) (2004) 8531 Space group: F d d 2 Cell volume: 3772.9 Cell parameters: 24.447; 40.453; 3.815; 90; 90; 90; |
| COD ID: 1506819 | |
| CIF file | Formula: - C13 H9 N5 - Comments: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V. Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials† The Journal of Physical Chemistry B 108(25) (2004) 8531 Space group: P n a 21 Cell volume: 1182.7 Cell parameters: 10.208; 22.983; 5.041; 90; 90; 90; |
| COD ID: 1506820 | |
| CIF file | Formula: - C19 H15 N5 - Comments: Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V. Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials† The Journal of Physical Chemistry B 108(25) (2004) 8531 Space group: P 1 21/c 1 Cell volume: 1609.7 Cell parameters: 8.437; 11.525; 16.874; 90; 101.16; 90; |
| COD ID: 1506821 | |
| CIF file | Formula: - C36 H43 Fe2 N6 O4 S2 - Comments: Bediako-Amoa, Irene; Sutherland, Todd C.; Li, Chen-Zhong; Silerova, Roberta; Kraatz, Heinz-Bernhard Electrochemical and Surface Study of Ferrocenoyl Oligopeptides The Journal of Physical Chemistry B 108(2) (2004) 704 Space group: P 1 21 1 Cell volume: 3776.7 Cell parameters: 11.8218; 17.0636; 18.9362; 90; 98.624; 90; |
| COD ID: 1506822 | |
| CIF file | Formula: - C16 F8 N4 - Comments: Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B. Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile The Journal of Physical Chemistry B 108(11) (2004) 3663 Space group: P b c a Cell volume: 3047.7 Cell parameters: 10.411; 13.338; 21.948; 90; 90; 90; |
| COD ID: 1506823 | |
| CIF file | Formula: - C8 F4 N2 - Comments: Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B. Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile The Journal of Physical Chemistry B 108(11) (2004) 3663 Space group: P 21 21 21 Cell volume: 743.37 Cell parameters: 5.655; 10.644; 12.35; 90; 90; 90; |
| COD ID: 1506824 | |
| CIF file | Formula: - C33 H36 N3 O3.5 P0.5 Tb0.5 - Comments: Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes The Journal of Physical Chemistry B 108(30) (2004) 10796 Space group: P -1 Cell volume: 2996.4 Cell parameters: 12.049; 13.986; 18.529; 96.74; 104.78; 90.23; |
| COD ID: 1506825 | |
| CIF file | Formula: - C61 H66 Cl3 N8 O6 Tb - Comments: Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes The Journal of Physical Chemistry B 108(30) (2004) 10796 Space group: P -1 Cell volume: 2899.9 Cell parameters: 12.8867; 13.9288; 19.09; 69.13; 77.076; 65.411; |
| COD ID: 1506826 | |
| CIF file | Formula: - C48 H59 N6 O7 Tb - Comments: Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes The Journal of Physical Chemistry B 108(30) (2004) 10796 Space group: P 1 21/c 1 Cell volume: 4877.1 Cell parameters: 15.4491; 23.7237; 15.08; 90; 118.064; 90; |
| COD ID: 1506828 | |
| CIF file | Formula: - C33 H28 B N O2 - Comments: Yu, Jen-Kan; Cheng, Yi-Ming; Hu, Ya-Hui; Chou, Pi-Tai; Chen, Yao-Lun; Lee, Shin-Wun; Chi, Yun Probing Triplet State Properties of Organic Chromophores via Design and Synthesis of Os(II)-Diketonate Complexes: The Triplet State Intramolecular Charge Transfer The Journal of Physical Chemistry B 108(52) (2004) 19908 Space group: P 1 21/n 1 Cell volume: 2582.8 Cell parameters: 10.4104; 9.5076; 26.2207; 90; 95.623; 90; |
| COD ID: 1506829 | |
| CIF file | Formula: - C S2 - Comments: Dziubek, Kamil F.; Katrusiak, Andrzej Compression of Intermolecular Interactions in CS2Crystal The Journal of Physical Chemistry B 108(50) (2004) 19089 Space group: C m c a Cell volume: 270.1 Cell parameters: 6.0381; 5.351; 8.359; 90; 90; 90; |
| COD ID: 1506830 | |
| CIF file | Formula: - C S2 - Comments: Dziubek, Kamil F.; Katrusiak, Andrzej Compression of Intermolecular Interactions in CS2Crystal The Journal of Physical Chemistry B 108(50) (2004) 19089 Space group: C m c a Cell volume: 244 Cell parameters: 5.8154; 5.215; 8.0463; 90; 90; 90; |
| COD ID: 1506831 | |
| CIF file | Formula: - C18 H22 N5 O3 - Comments: Shiomi, Daisuke; Nozaki, Mikito; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji Cytosine-Substituted Nitronylnitroxide Radical: A Key Component for Bio-Inspired Molecule-Based Magnetics The Journal of Physical Chemistry B 108(43) (2004) 16606 Space group: P -1 Cell volume: 1895 Cell parameters: 6.978; 14.5287; 20.0342; 78.023; 75.2; 78; |
| COD ID: 1506832 | |
| CIF file | Formula: - C6 H16 N12 O7 P2 - Comments: Brodski, Vladimir; Peschar, René; Schenk, Henk; Brinkmann, Andreas; van Eck, Ernst R. H.; Kentgens, Arno P. M.; Coussens, Betty; Braam, Ad Structure of Melaminium Dihydrogenpyrophosphate and Its Formation from Melaminium Dihydrogenphosphate Studied with Powder Diffraction Data, Solid-State NMR, and Theoretical Calculations The Journal of Physical Chemistry B 108(39) (2004) 15069 Space group: P -1 Cell volume: 789.501 Cell parameters: 10.8932; 11.2079; 6.8424; 104.969; 101.473; 83.805; |
| COD ID: 1506839 | |
| CIF file | Formula: - C22 H24 F9 N O S - Comments: Smith, Jeremy A.; DiStasio, Robert A.; Hannah, Nicole A.; Winter, Rolf W.; Weakley, Timothy J. R.; Gard, Gary L.; Rananavare, Shankar B. SF5-Terminated Fluorinated Schiff Base Liquid Crystals The Journal of Physical Chemistry B 108(52) (2004) 19940 Space group: P 1 21/a 1 Cell volume: 2345.2 Cell parameters: 18.849; 5.5418; 22.618; 90; 96.956; 90; |
| COD ID: 1506840 | |
| CIF file | Formula: - C12 H52 Al2 N8 O21 P4 - Comments: Loiseau, Thierry; Beitone, Lionel; Millange, Franck; Taulelle, Francis; O'Hare, Dermot; Férey, Gérard Observation and Reactivity of the Chainlike Species ([Al(PO4)2]3-)nduring the X-ray Diffraction Investigation of the Hydrothermal Synthesis of the Super-sodalite Sodium Aluminophosphate MIL-74 (Na2Al7(PO4)12·4trenH3·Na(H2O)16) The Journal of Physical Chemistry B 108(52) (2004) 20020 Space group: P b c a Cell volume: 6969.2 Cell parameters: 17.6569; 15.4289; 25.5819; 90; 90; 90; |
| COD ID: 1506841 | |
| CIF file | Formula: - C24 H116 Al7 Li3 N16 O64 P12 - Comments: Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga) The Journal of Physical Chemistry B 108(52) (2004) 20011 Space group: I -4 3 m Cell volume: 4624.66 Cell parameters: 16.6607; 16.6607; 16.6607; 90; 90; 90; |
| COD ID: 1506842 | |
| CIF file | Formula: - C24 H116 Ga7 Li3 N16 O64 P12 - Comments: Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga) The Journal of Physical Chemistry B 108(52) (2004) 20011 Space group: I -4 3 m Cell volume: 4775.16 Cell parameters: 16.8395; 16.8395; 16.8395; 90; 90; 90; |
| COD ID: 1506843 | |
| CIF file | Formula: - C24 H116 Al7 N16 Na3 O64 P12 - Comments: Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga) The Journal of Physical Chemistry B 108(52) (2004) 20011 Space group: I -4 3 m Cell volume: 4694.71 Cell parameters: 16.7444; 16.7444; 16.7444; 90; 90; 90; |
| COD ID: 1506844 | |
| CIF file | Formula: - C30 H26 O4 - Comments: Zhang, Haiquan; Yang, Bing; Zheng, Yan; Yang, Guangdi; Ye, Ling; Ma, Yuguang; Chen, Xinfang; Cheng, Gang; Liu, Shiyong New Biphenyl Derivative with Planar Phenyl−Phenyl Conformation in Crystal at Room Temperature Exhibits Highly Efficient UV Light-Emitting The Journal of Physical Chemistry B 108(28) (2004) 9571 Space group: P 1 21/c 1 Cell volume: 1201.8 Cell parameters: 13.2938; 7.32; 12.7067; 90; 103.61; 90; |
| COD ID: 1506845 | |
| CIF file | Formula: - C22 H24 N2 - Comments: Nishiumi, Toyohiko; Nomura, Yasuhiro; Chimoto, Yuya; Higuchi, Masayoshi; Yamamoto, Kimihisa The Class II/III Transition Electron Transfer on an Infrared Vibrational Time Scale forN,N‘-Diphenyl-1,4-phenylenediamine Structures The Journal of Physical Chemistry B 108(23) (2004) 7992 Space group: P 1 21/n 1 Cell volume: 894.5 Cell parameters: 8.062; 14.302; 7.977; 90; 103.46; 90; |
| COD ID: 1506846 | |
| CIF file | Formula: - C56 H76 P2 Pt - Comments: Haskins-Glusac, Ksenija; Ghiviriga, Ion; Abboud, Khalil A.; Schanze, Kirk S. Photophysics and Photochemistry of Stilbene-Containing Platinum Acetylides The Journal of Physical Chemistry B 108(16) (2004) 4969 Space group: P -1 Cell volume: 1245.28 Cell parameters: 10.0075; 10.7197; 12.8122; 101.67; 109.882; 95.533; |
| COD ID: 1507215 | |
| CIF file | Formula: - C22 H16 N8 O15 - Comments: Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids The Journal of Physical Chemistry B 107(26) (2003) 6248 Space group: C 1 2/c 1 Cell volume: 2493.9 Cell parameters: 29.749; 5.2799; 20.736; 90; 130.032; 90; |
| COD ID: 1507216 | |
| CIF file | Formula: - C22 H16 N6 O10 - Comments: Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids The Journal of Physical Chemistry B 107(26) (2003) 6248 Space group: P b c n Cell volume: 2347.4 Cell parameters: 15.0526; 7.086; 22.0077; 90; 90; 90; |
| COD ID: 1507217 | |
| CIF file | Formula: - C22 H16 N6 O10 - Comments: Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids The Journal of Physical Chemistry B 107(26) (2003) 6248 Space group: P 1 21/n 1 Cell volume: 1139.71 Cell parameters: 4.93; 19.793; 11.6871; 90; 92.022; 90; |
| COD ID: 1507218 | |
| CIF file | Formula: - C7 H6 Cl N O - Comments: Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G. Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond The Journal of Physical Chemistry B 107(31) (2003) 7601-7606 Space group: P 21 21 21 Cell volume: 696.21 Cell parameters: 6.1356; 9.5362; 11.899; 90; 90; 90; |
| COD ID: 1507219 | |
| CIF file | Formula: - C7 H6 Cl N O - Comments: Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G. Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond The Journal of Physical Chemistry B 107(31) (2003) 7601-7606 Space group: P 21 21 21 Cell volume: 703.6 Cell parameters: 6.0873; 9.571; 12.076; 90; 90; 90; |
| COD ID: 1507220 | |
| CIF file | Formula: - C7 H6 Cl N O - Comments: Tam, Cheok N.; Cowan, John A.; Schultz, Arthur J.; Young, Jr., Victor G.; Trouw, Frans R.; Sykes, Andrew G. Neutron and X-ray Diffraction, Inelastic Neutron Scattering, and Solid-State13C NMR Investigations of Polymorphicp-Chlorophenylformamide: Absence of Proton Transfer along the Intermolecular N‒H⋯O Hydrogen Bond The Journal of Physical Chemistry B 107(31) (2003) 7601-7606 Space group: P 21 21 21 Cell volume: 2110.32 Cell parameters: 9.5704; 11.9479; 18.4555; 90; 90; 90; |
| COD ID: 1507221 | |
| CIF file | Formula: - C21 H35 N7 O18 P2 - Comments: Guillot, Benoît; Muzet, Nicolas; Artacho, Emilio; Lecomte, Claude; Jelsch, Christian Experimental and Theoretical Electron Density Studies in Large Molecules: NAD+, β-Nicotinamide Adenine Dinucleotide The Journal of Physical Chemistry B 107(34) (2003) 9109 Space group: P 1 Cell volume: 773.7 Cell parameters: 8.592; 8.845; 11.192; 109.64; 90.56; 103.92; |
| COD ID: 1507222 | |
| CIF file | Formula: - C26.553 H26 Cd3 Cl1.447 N8.553 O3 - Comments: Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption The Journal of Physical Chemistry B 107(35) (2003) 9261 Space group: P n m a Cell volume: 3428.29 Cell parameters: 15.475; 8.8408; 25.0585; 90; 90; 90; |
| COD ID: 1507223 | |
| CIF file | Formula: - C20 H24 F12 N2 O2 P2 - Comments: Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption The Journal of Physical Chemistry B 107(35) (2003) 9261 Space group: P 1 21/n 1 Cell volume: 2588.21 Cell parameters: 7.3945; 11.5399; 30.4358; 90; 94.7525; 90; |
| COD ID: 1507224 | |
| CIF file | Formula: - C8 H10 N8 O5 Sm W - Comments: Hozumi, Toshiya; Ohkoshi, Shin-ichi; Arimoto, Yoichi; Seino, Hidetake; Mizobe, Yasushi; Hashimoto, Kazuhito Cooling-rate Dependent Ferromagnetism in a Two-dimensional Cyano-bridged Sm(III)-W(V) Complex The Journal of Physical Chemistry B 107(42) (2003) 11571 Space group: P 4/n c c :2 Cell volume: 1748 Cell parameters: 10.9203; 10.9203; 14.658; 90; 90; 90; |
| COD ID: 1507229 | |
| CIF file | Formula: - C15 H16 O2 - Comments: Wolak, J. E.; Knutson, J.; Martin, J. D.; Boyle, P.; Sargent, Andrew L.; White, Jeffery L. Dynamic Disorder and Conformer Exchange in the Crystalline Monomer of Polycarbonate The Journal of Physical Chemistry B 107(48) (2003) 13293 Space group: P 1 21/n 1 Cell volume: 3738.8 Cell parameters: 17.95; 18.879; 11.2281; 90; 100.7; 90; |
| COD ID: 1507491 | |
| CIF file | Formula: - C5 H10 F3 Na O5 S - Comments: Rhodes, Christopher P.; Khan, Masood; Frech, Roger Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium Triflate: Changes in Coordination and Conformation with Chain Length The Journal of Physical Chemistry B 106(40) (2002) 10330 Space group: P 1 21/c 1 Cell volume: 1100.28 Cell parameters: 5.8784; 17.3462; 10.8042; 90; 92.891; 90; |
| COD ID: 1507492 | |
| CIF file | Formula: - C38 H72 F18 Li6 O34 S6 - Comments: Rhodes, Christopher P.; Khan, Masood; Frech, Roger Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium Triflate: Changes in Coordination and Conformation with Chain Length The Journal of Physical Chemistry B 106(40) (2002) 10330 Space group: P -1 Cell volume: 3587.2 Cell parameters: 13.11; 16.496; 19.382; 104.55; 100.628; 111.661; |
| COD ID: 1507493 | |
| CIF file | Formula: - C11 H22 F3 Na O8 S - Comments: Rhodes, Christopher P.; Khan, Masood; Frech, Roger Crystalline Phases of Poly(Ethylene Oxide) Oligomers and Sodium Triflate: Changes in Coordination and Conformation with Chain Length The Journal of Physical Chemistry B 106(40) (2002) 10330 Space group: P 1 21/c 1 Cell volume: 1782.3 Cell parameters: 15.3093; 9.6185; 12.6945; 90; 107.549; 90; |
| COD ID: 1512262 | |
| CIF file | Formula: - C23 H38 N4 O7 S2 - Comments: Li, Fee; Bravo-Rodriguez, Kenny; Fernandez-Oliva, Miguel; Ramirez-Anguita, Juan M.; Merz, Klaus; Winter, Manuela; Lehmann, Christian W.; Sander, Wolfram; Sanchez-Garcia, Elsa Stereochemistry Rules: A Single Stereocenter Changes the Conformation of a Cyclic Tetrapeptide The Journal of Physical Chemistry B 117(37) (2013) 10785 Space group: P 1 21 1 Cell volume: 1381.8 Cell parameters: 5.067; 18.451; 14.842; 90; 95.254; 90; |
| COD ID: 1512263 | |
| CIF file | Formula: - C23 H38 N4 O7 S2 - Comments: Li, Fee; Bravo-Rodriguez, Kenny; Fernandez-Oliva, Miguel; Ramirez-Anguita, Juan M.; Merz, Klaus; Winter, Manuela; Lehmann, Christian W.; Sander, Wolfram; Sanchez-Garcia, Elsa Stereochemistry Rules: A Single Stereocenter Changes the Conformation of a Cyclic Tetrapeptide The Journal of Physical Chemistry B 117(37) (2013) 10785 Space group: P 21 21 21 Cell volume: 5686 Cell parameters: 16.1483; 18.7091; 18.8204; 90; 90; 90; |
| COD ID: 1559419 | |
| CIF file | Formula: - C20 H34 O4 - Comments: Shkrob, Ilya A.; Li, Tao; Sarnello, Erik; Robertson, Lily A.; Zhao, Yuyue; Farag, Hossam; Yu, Zhou; Zhang, Jingjing; Bheemireddy, Sambasiva R.; Z, Y; Assary, Rajeev S.; Ewoldt, Randy H.; Cheng, Lei; Zhang, Lu Self-Assembled Solute Networks in Crowded Electrolyte Solutions and Nanoconfinement of Charged Redoxmer Molecules The Journal of Physical Chemistry B (2020) Space group: P -1 Cell volume: 477.29 Cell parameters: 6.8597; 8.1506; 9.6464; 113.283; 103.766; 91.103; |
| COD ID: 1559420 | |
| CIF file | Formula: - C18 H30 O3 - Comments: Shkrob, Ilya A.; Li, Tao; Sarnello, Erik; Robertson, Lily A.; Zhao, Yuyue; Farag, Hossam; Yu, Zhou; Zhang, Jingjing; Bheemireddy, Sambasiva R.; Z, Y; Assary, Rajeev S.; Ewoldt, Randy H.; Cheng, Lei; Zhang, Lu Self-Assembled Solute Networks in Crowded Electrolyte Solutions and Nanoconfinement of Charged Redoxmer Molecules The Journal of Physical Chemistry B (2020) Space group: P -1 Cell volume: 891.03 Cell parameters: 6.8022; 9.2501; 15.7435; 73.83; 83.495; 69.502; |
| COD ID: 1566958 | |
| CIF file | Formula: - C5 H11 B O3 - Comments: Itou, Takahiko; Kitai, Hideyuki; Shimazu, Akira; Miyazaki, Tsukasa; Tashiro, Kohji Clarification of Cross-Linkage Structure in Boric Acid Doped Poly(vinyl alcohol) and Its Model Compound As Studied by an Organized Combination of X-ray Single-Crystal Structure Analysis, Raman Spectroscopy, and Density Functional Theoretical Calculation The Journal of Physical Chemistry B 118(22) (2014) 6032-6037 Space group: P b c n Cell volume: 1445.2 Cell parameters: 14.303; 13.119; 7.702; 90; 90; 90; |
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