Information card for entry 4317719

Structure parameters

• Formula: C54 H106 B2 Cl4 Fe6 N18 S8 V2
• Calculated formula: C54 H60 B2 Cl4 Fe6 N18 S8 V2
• Title of publication: Single- and Double-Cubane Clusters in the Multiple Oxidation States [VFe3S4]3+,2+,1+
• Authors of publication: Christina Hauser; Eckhard Bill; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1615 - 1624
• a: 14.429 ± 0.002 Å
• b: 14.217 ± 0.002 Å
• c: 19.412 ± 0.003 Å
• α: 90°
• β: 94.212 ± 0.002°
• γ: 90°
• Cell volume: 3971.4 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 8
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No