Information card for entry 4075866

Structure parameters

• Formula: C23 H27 B10 Cu O3 P Re
• Calculated formula: C23 H27 B10 Cu O3 P Re
• SMILES: [CH]123[BH]456[Re]789%10%112([BH]2%121[BH]1%1334[BH]34%12[B]%12%1492([H][Cu]%11%14(C7=O)[P](c2ccccc2)(c2ccccc2)c2ccccc2)[BH]27%10[CH]958[BH]561[BH]1%133[BH]295[BH]4%1271)(C#[O])C#[O]
• 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: 9.108 ± 0.0004 Å
• b: 13.0195 ± 0.0005 Å
• c: 13.6694 ± 0.0005 Å
• α: 64.507 ± 0.002°
• β: 83.966 ± 0.002°
• γ: 71.187 ± 0.002°
• Cell volume: 1383.88 ± 0.1 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: 0.0247
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No