Information card for entry 4068339

Structure parameters

• Formula: C8 H20 B7 Mn O2 S2
• Calculated formula: C8 H20 B7 Mn O2 S2
• SMILES: [S]([Mn]1234([C]56([S](C)C)[BH]781[BH]195[BH]526[BH]263[BH]347[BH]481[BH]952[CH]634)(C#[O])C#[O])(C)C
• Title of publication: 10-Vertex Manganese−Dicarbollide Complexes from a Monocarbon Precursor. Synthesis and Cluster Vertex Functionalization of [1-OH-2,2,2-(CO)3-closo-2,1,10-MnC2B7H8]−
• Authors of publication: Franken, Andreas; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 225
• a: 9.055 ± 0.003 Å
• b: 10.809 ± 0.004 Å
• c: 33.451 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3274 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No