Information card for entry 4304785

Structure parameters

• Common name: Azide vanadium single cubane
• Chemical name: bis(Tetraethylammoinum) Tetrakis(μ3-sulfido)-trisazido-(hydrogen tri(pyrazolyl)borato-N,N',N")-tri-iron-vanadium
• Formula: C25 H50 B Fe3 N17 S4 V
• Calculated formula: C25 H50 B Fe3 N17 S4 V
• SMILES: [Fe]1234([Fe]567([Fe]81([S]2[V]12([S]35)([S]68)[n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)([S]47)N=N#N)N=N#N)N=N#N.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• 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: 23.671 ± 0.008 Å
• b: 34.548 ± 0.012 Å
• c: 15.7 ± 0.005 Å
• α: 90°
• β: 108.308 ± 0.007°
• γ: 90°
• Cell volume: 12189 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1715
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No