Information card for entry 4000994

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: 7.332 ± 0.002 Å
• b: 12.552 ± 0.003 Å
• c: 14.943 ± 0.006 Å
• α: 70.452 ± 0.009°
• β: 82.256 ± 0.018°
• γ: 89.115 ± 0.01°
• Cell volume: 1283.5 ± 0.7 ų
• Cell temperature: 300 ± 0.2 K
• Ambient diffraction temperature: 300 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No