Information card for entry 4109852

Structure parameters

• Common name: TTFIm-I5
• Formula: C18 H12 I10 N4 S8
• Calculated formula: C18 H12 I10 N4 S8
• SMILES: I[I-]I.II.I[I-]I.II.S1C(=CSC1=C1SC=CS1)c1[nH]ccn1.S1C(=CSC1=C1SC=CS1)c1[nH]ccn1
• 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: 9.915 ± 0.004 Å
• b: 11.356 ± 0.004 Å
• c: 19.254 ± 0.007 Å
• α: 73.67 ± 0.02°
• β: 81.53 ± 0.02°
• γ: 74.6 ± 0.02°
• Cell volume: 1999.6 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction 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 all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No