Information card for entry 4109850

Structure parameters

• Common name: TTFIm-QCl4
• Formula: C24 H12 Cl4 N4 O2 S8
• Calculated formula: C24 H12 Cl4 N4 O2 S8
• SMILES: ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O.S1C=C(SC1=C1SC=CS1)c1[nH]ccn1.S1C=C(SC1=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: 3.7573 ± 0.0002 Å
• b: 12.2435 ± 0.0004 Å
• c: 15.8037 ± 0.0005 Å
• α: 93.996 ± 0.003°
• β: 85.915 ± 0.003°
• γ: 82.138 ± 0.003°
• Cell volume: 716.02 ± 0.05 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No