Information card for entry 4304784

Structure parameters

• Common name: Cyano vanadium single cubane
• Chemical name: bis(Tetraethylammoinum) Tetrakis(μ3-sulfido)-triscyano-(hydrogen tri(pyrazolyl)borato-N,N',N")-tri-iron-vanadium
• Formula: C44 H82 B Fe3 N11 S4 V
• Calculated formula: C46.4 H79.12 B Fe3 N10.92 S4 V
• 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: 11.224 ± 0.002 Å
• b: 40.248 ± 0.007 Å
• c: 12.602 ± 0.002 Å
• α: 90°
• β: 97.759 ± 0.003°
• γ: 90°
• Cell volume: 5640.8 ± 1.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No