Information card for entry 4337021

Structure parameters

• Formula: C26 H12 B2 Cl2 F14 Fe S8 Se0
• Calculated formula: C24.338 H10.892 B2 Cl2.002 F14 Fe S8
• Title of publication: Substituent-Dependent Spin-Density Distribution and Coexistence of Fe 3d and π Spins on Ferrocene-Tetrathiafulvalene Hybrids
• Authors of publication: Tetsuro Kusamoto; Hiroshi Nishihara; Reizo Kato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13809 - 13811
• a: 18.973 ± 0.007 Å
• b: 7.612 ± 0.002 Å
• c: 25.295 ± 0.009 Å
• α: 90°
• β: 111.051 ± 0.005°
• γ: 90°
• Cell volume: 3409 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No