Information card for entry 4000997

Structure parameters

• Common name: (MeEDO-TTF)5(CoCl4)2
• Chemical name: (MeEDO-TTF)5(CoCl4)2
• Formula: C45 H40 Cl8 Co2 O10 S20
• Calculated formula: C45 H40 Cl8 Co2 O10 S20
• SMILES: S1C(SC=C1C)=C1SC2=C(S1)OCCO2.S1C(SC=C1C)=C1SC2=C(S1)OCCO2.S1C(SC=C1C)=C1SC2=C(S1)OCCO2.S1C(SC=C1C)=C1SC2=C(S1)OCCO2.S1C(SC=C1C)=C1SC2=C(S1)OCCO2.[Co](Cl)(Cl)([Cl-])[Cl-].[Co](Cl)(Cl)([Cl-])[Cl-]
• 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: 8.351 ± 0.0008 Å
• b: 14.372 ± 0.0014 Å
• c: 15.421 ± 0.0019 Å
• α: 112.353 ± 0.006°
• β: 100.095 ± 0.007°
• γ: 96.184 ± 0.006°
• Cell volume: 1654.1 ± 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: 0.0975
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No