Information card for entry 4109854

Structure parameters

• Common name: TTFIm-NA
• Formula: C17 H10 N5 O8 S4
• Calculated formula: C17 H10 N5 O8 S4
• SMILES: S1C(=CSC1=C1SC=CS1)c1[nH]cc[nH+]1.O=C1C([O-])=C(N(=O)=O)C(=O)C([O-])=C1N(=O)=O.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: 9.543 ± 0.004 Å
• b: 11.055 ± 0.005 Å
• c: 11.867 ± 0.005 Å
• α: 81.89 ± 0.02°
• β: 66.33 ± 0.02°
• γ: 65.98 ± 0.02°
• Cell volume: 1047 ± 0.8 ų
• Cell temperature: 200.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 2.525
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No