Information card for entry 4304787

Structure parameters

• Common name: Floride vanadium single cubane
• Chemical name: bis(Tetraethylammoinum) Tetrakis(μ3-sulfido)-trisfluorido-(hydrogen tri(pyrazolyl)borato-N,N',N")-tri-iron-vanadium acetonitrile solvate
• Formula: C27 H53 B F3 Fe3 N9 S4 V
• Calculated formula: C27 H53 B F3 Fe3 N9 S4 V
• SMILES: [BH]12n3ccc[n]3[V]34567([Fe]89%10%11(F)[Fe]%12%133(F)([Fe]48(F)([S]6%10)([S]7%12)[S]%11%13)[S]59)([n]3cccn13)[n]1cccn21.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(#N)C
• 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: 10.8425 ± 0.0006 Å
• b: 16.843 ± 0.001 Å
• c: 21.8996 ± 0.0013 Å
• α: 90°
• β: 96.127 ± 0.001°
• γ: 90°
• Cell volume: 3976.5 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No