Information card for entry 4304782

Structure parameters

• Common name: Azide vanadium edge bridged double cubane
• Chemical name: tetrakis(n-ethylammonium) bis(μ~4~-sulfido)-hexakis(μ~3~-sulfido)-tetraazido-bis(hydrotris(pyrazolyl) borato)-hexa-iron-di-vanadium acetonitrile solvate
• Formula: C54 H106 B2 Fe6 N30 S8 V2
• Calculated formula: C54.848 H103.312 B2 Fe6 N29.404 S8 V2
• Title of publication: VFe3S4 Single and Double Cubane Clusters: Synthesis, Structures, and Dependence of Redox Potentials and Electron Distribution on Ligation and Heterometal
• Authors of publication: Thomas A. Scott; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3426 - 3432
• a: 11.867 ± 0.01 Å
• b: 20.779 ± 0.019 Å
• c: 17.148 ± 0.015 Å
• α: 90°
• β: 100.134 ± 0.014°
• γ: 90°
• Cell volume: 4162 ± 6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No