Information card for entry 4068340

Structure parameters

• Formula: C43 H43 B7 Mn N O2 P2 S
• Calculated formula: C43 H43 B7 Mn N O2 P2 S
• SMILES: S1[C]234[Mn]5678(C#[O])(C#[O])([BH]9%102[BH]2%113[BH]345[BH]457[BH]789[BH]8%102[BH]%1134[CH]578)[CH](C1)=[CH2]6.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 21.415 ± 0.005 Å
• b: 8.8603 ± 0.0019 Å
• c: 24.05 ± 0.004 Å
• α: 90°
• β: 109.469 ± 0.01°
• γ: 90°
• Cell volume: 4302.4 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1129
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No