Information card for entry 4075204

Structure parameters

• Formula: C42 H40 B9 Co2 N O5 P2
• Calculated formula: C42 H40 B9 Co2 N O5 P2
• SMILES: [CH]1234[Co]5678([Co]9%101([BH]1%112[BH]2%123[BH]345[BH]45%12[BH]%12%112[BH]2%101[BH]169[BH]734[BH]5%1221)(C8=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: 11.4458 ± 0.0003 Å
• b: 13.9304 ± 0.0005 Å
• c: 14.3501 ± 0.0005 Å
• α: 73.497 ± 0.002°
• β: 89.679 ± 0.002°
• γ: 79.609 ± 0.002°
• Cell volume: 2155.28 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No