Information card for entry 4075862

Structure parameters

• Formula: C41 H42 B10 N O3 P2 Re
• Calculated formula: C41 H42 B10 N O3 P2 Re
• SMILES: [CH]123[BH]456[Re]7892([BH]2%101[BH]1%1134[BH]34%10[BH]%1082[BH]289[CH]957[BH]561[BH]1%113[BH]295[BH]4%1081)(C#[O])(C#[O])C#[O].N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Reactivity of the 13-Vertex Metallacarborane Anions [4,4,4-(CO)3-closo-4,1,6-MC2B10H12]-(M = Re, Mn)
• Authors of publication: Hodson, Bruce E.; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 14
• Pages of publication: 3386
• a: 11.4867 ± 0.001 Å
• b: 17.2181 ± 0.0015 Å
• c: 21.581 ± 0.002 Å
• α: 90°
• β: 99.684 ± 0.006°
• γ: 90°
• Cell volume: 4207.5 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No