Information card for entry 4075864

Structure parameters

• Formula: C42 H44 B10 N O3 P2 Re
• Calculated formula: C42 H44 B10 N O3 P2 Re
• SMILES: [CH]123[BH]456[Re]7892([BH]2%101[BH]1%1134[BH]346[B]658(C)[BH]589[CH]972[BH]2%101[BH]1%113[BH]465[BH]8921)(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(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: 13.9958 ± 0.001 Å
• b: 21.935 ± 0.0015 Å
• c: 14.3679 ± 0.001 Å
• α: 90°
• β: 103.707 ± 0.003°
• γ: 90°
• Cell volume: 4285.3 ± 0.5 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: 0.0576
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No