Information card for entry 4304783

Structure parameters

• Common name: Cyano vanadium edge-bridged-double-cubane
• Chemical name: tetrakis(Tetrabutylammonium) bis(μ4-sulfido)-hexakis(μ3-sulfido)-tetracyano-bis(hydrogen tris(pyrazolyl)borato-N,N',N")-hexa-iron-di-vanadium acetonitrile solvate
• Formula: C98 H182 B2 Fe6 N26 S8 V2
• Calculated formula: C98 H182 B2 Fe6 N26 S8 V2
• SMILES: C(#N)[Fe]12345[S]6[V]789%10%113([n]3cccn3[BH](n3ccc[n]73)n3ccc[n]83)[S]3[Fe]74%10(C#N)([S]19)S12[Fe]256%1137S34[Fe]5678(C#N)[S]9[V]%10%11%12%13%146([n]6cccn6[BH](n6ccc[n]%106)n6ccc[n]%116)[S]6[Fe]37%13(C#N)([S]5%12)[Fe]12489%146.C(#N)C.C(CC)C[N+](CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.C(#N)C.C(#N)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C(#N)C.C(CCC)[N+](CCCC)(CCCC)CCCC.C(#N)C.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: 18.617 ± 0.003 Å
• b: 16.165 ± 0.003 Å
• c: 23.299 ± 0.004 Å
• α: 90°
• β: 110.141 ± 0.002°
• γ: 90°
• Cell volume: 6583 ± 2 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: 0.1945
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No