Information card for entry 7201872

Structure parameters

• Common name: 4,5-ethylenedioxy-4'-methylthiotetrathiafulvalene'
• Chemical name: 4,5-ethylenedioxy-4'-methylthiotetrathiafulvalene'
• Formula: C9 H8 O2 S5
• Calculated formula: C9 H8 O2 S5
• SMILES: S1C(SC2=C1OCCO2)=C1SC=C(S1)SC
• Title of publication: Formation of two-dimensional metals by weak intermolecular interactions based on the asymmetric EDO-TTF derivatives
• Authors of publication: Shao, Xiangfeng; Nakano, Yoshiaki; Yamochi, Hideki; Dubrovskiy, Alexander D.; Otsuka, Akihiro; Murata, Tsuyoshi; Yoshida, Yukihiro; Saito, Gunzi; Koshihara, Shin-ya
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2008
• Journal volume: 18
• Journal issue: 18
• Pages of publication: 2131
• a: 13.681 ± 0.001 Å
• b: 17.438 ± 0.0013 Å
• c: 10.53 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2512.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No