Information card for entry 4109851

Structure parameters

• Common name: TTFIm-TENF
• Formula: C46 H23 N13 O18 S8
• Calculated formula: C46 H23 N13 O18 S8
• SMILES: S1C(=CSC1=C1SC=CS1)c1[nH]ccn1.S1C(=CSC1=C1SC=CS1)c1[nH]ccn1.O=C1c2cc(N(=O)=O)cc(N(=O)=O)c2c2c(N(=O)=O)cc(N(=O)=O)cc12.O=C1c2cc(N(=O)=O)cc(N(=O)=O)c2c2c(N(=O)=O)cc(N(=O)=O)cc12.N#CC
• Title of publication: Hydrogen-Bond Interaction in Organic Conductors: Redox Activation, Molecular Recognition, Structural Regulation, and Proton Transfer in Donor-Acceptor Charge-Transfer Complexes of TTF-Imidazole
• Authors of publication: Tsuyoshi Murata; Yasushi Morita; Yumi Yakiyama; Kozo Fukui; Hideki Yamochi; Gunzi Saito; Kazuhiro Nakasuji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10837 - 10846
• a: 26.714 ± 0.005 Å
• b: 7.2769 ± 0.0015 Å
• c: 28.486 ± 0.006 Å
• α: 90°
• β: 109.406 ± 0.009°
• γ: 90°
• Cell volume: 5222.9 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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 all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No