Information card for entry 4068338

Structure parameters

• Formula: C9 H16 B7 Mn O4 S
• Calculated formula: C9 H16 B7 Mn O4 S
• SMILES: [S]1(CCCC1)[B]1234[Mn]567([C]89(O)[BH]%1015[BH]158[BH]869[BH]627[BH]258[BH]3%101[CH]462)(C#[O])(C#[O])C#[O]
• 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: 9.005 ± 0.0017 Å
• b: 13.27 ± 0.003 Å
• c: 15.186 ± 0.003 Å
• α: 64.723 ± 0.007°
• β: 74.152 ± 0.007°
• γ: 72.321 ± 0.008°
• Cell volume: 1541.6 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No