Information card for entry 4000993

Structure parameters

• Common name: (MeEDO-TTF)2ReO4
• Chemical name: bis-4,5-ethylenedioxy-4'-methyltetrathiafulvalene-perrhenate
• Formula: C18 H16 O8 Re S8
• Calculated formula: C18 O7.96 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: 7.302 ± 0.0007 Å
• b: 12.531 ± 0.0016 Å
• c: 14.911 ± 0.0018 Å
• α: 70.475 ± 0.006°
• β: 82.402 ± 0.007°
• γ: 89.078 ± 0.007°
• Cell volume: 1274.1 ± 0.3 ų
• Cell temperature: 260 ± 0.2 K
• Ambient diffraction temperature: 260 ± 0.2 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: 0.0677
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No