Information card for entry 7108213

Structure parameters

• Formula: C48 H18 F8 N11 S8
• Calculated formula: C48 H18 F8 N11 S8
• SMILES: S1C=CSC1=C1SC=C(S1)c1cc[nH+]cc1.S1C=CSC1=C1SC=C(S1)c1ccncc1.FC1C(=C(C#N)C#N)C(F)=C(F)C(C=1F)=C(C#N)C#N.FC1C(=C(C#N)C#N)C(F)=C(F)C(C=1F)=C(C#N)C#N.N#CC
• Title of publication: Charge-order driven proton arrangement in a hydrogen-bonded charge-transfer complex based on a pyridyl-substituted TTF derivative
• Authors of publication: Sang Chul Lee; Akira Ueda; Hiromichi Kamo; Kazuyuki Takahashi; Mikio Uruichi; Kaoru Yamamoto; Kyuya Yakushi; Akiko Nakao; Reiji Kumai; Kensuke Kobayashi; Hironori Nakao; Youichi Murakami; Hatsumi Mori
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8673
• a: 22.0041 ± 0.0004 Å
• b: 7.0211 ± 0.0004 Å
• c: 31.0684 ± 0.0007 Å
• α: 90°
• β: 95.8755 ± 0.0007°
• γ: 90°
• Cell volume: 4774.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 1 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No