Information card for entry 4075205

Structure parameters

• Formula: C45 H38 B8 Co3 N O8 P2
• Calculated formula: C45 H38 B8 Co3 N O8 P2
• SMILES: [CH]123[BH]456[BH]781[BH]192[BH]234[BH]349[B]9%10%1181[Co]1857([BH]623[B]24%101[Co]1%118([H]9)(C(=O)[Co]21(C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and Reactivity of 10- and 12-Vertex Cobalt−Monocarborane Anions Containing Multiple Metal Centers
• Authors of publication: Lu, Xiu Lian; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2590
• a: 16.335 ± 0.008 Å
• b: 10.146 ± 0.004 Å
• c: 28.834 ± 0.013 Å
• α: 90°
• β: 105.856 ± 0.01°
• γ: 90°
• Cell volume: 4597 ± 4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No