Information card for entry 4000995

Structure parameters

• Common name: (MeEDO-TTF)2ReO4
• Chemical name: (MeEDO-TTF)2ReO4
• Formula: C18 H8 O8 Re S8
• Calculated formula: C18 O8 Re S8
• SMILES: O=[Re](=O)(=O)[O-].CC1=CSC(S1)=C1SC2=C(S1)OCCO2.CC1=CSC(S1)=C1SC2=C(S1)OCCO2
• Title of publication: Prediction of the Electronic Structure via Molecular Stacking Mode of Radical Cation Salts Based on Asymmetric Donor Molecule MeEDO-TTF
• Authors of publication: Shao, Xiangfeng; Yoshida, Yukihiro; Nakano, Yoshiaki; Yamochi, Hideki; Sakata, Masafumi; Maesato, Mitsuhiko; Otsuka, Akihiro; Saito, Gunzi; Koshihara, Shin-ya
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 6
• Pages of publication: 1085
• a: 8.415 ± 0.0017 Å
• b: 21.17 ± 0.004 Å
• c: 29.326 ± 0.006 Å
• α: 90°
• β: 90.6 ± 0.03°
• γ: 90°
• Cell volume: 5224 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.134
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2306
• Weighted residual factors for all reflections included in the refinement: 0.2573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No