Information card for entry 4000998

Structure parameters

• Common name: (MeEDO-TTF)5(MnCl4)2
• Chemical name: (MEDO-TTF)5(MnCl4)2
• Formula: C45 H40 Cl8 Mn2 O10 S20
• Calculated formula: C44.99 H40 Cl8 Mn2 O10 S20
• SMILES: Cl[Mn](Cl)([Cl-])[Cl-].Cl[Mn](Cl)([Cl-])[Cl-].CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1.CC1=CSC(=C2SC3=C(S2)OCCO3)S1
• 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: 8.383 ± 0.0008 Å
• b: 14.457 ± 0.0014 Å
• c: 15.359 ± 0.0019 Å
• α: 111.965 ± 0.006°
• β: 99.799 ± 0.007°
• γ: 96.161 ± 0.006°
• Cell volume: 1671.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No