Information card for entry 4077989

Structure parameters

• Formula: C26 H64 B20 Cl2 O3 P2 Rh2
• Calculated formula: C26 H64 B20 Cl2 O3 P2 Rh2
• SMILES: [Rh]123([Rh]4([P]([C]5678[B]9%10%114[BH]4%12%13[BH]%14%159[BH]95%10[BH]5%106[BH]6%167[BH]74([BH]4%12%14[BH]%1595[BH]%10674)[CH]8%11%13%16)(C(C)(C)C)C(C)(C)C)([Cl]1)([Cl]2)C#[O])([P]([C]1245[B]6783[BH]39%10[BH]%11%126[BH]617[BH]172[BH]2%134[BH]43([BH]39%11[BH]%1261[BH]7243)[CH]58%10%13)(C(C)(C)C)C(C)(C)C)C#[O].C1CCCO1
• Title of publication: Regioselective B-Cyclometalation of a Bulkyo-Carboranyl Phosphine and the Unexpected Formation of a Dirhodium(II) Complex
• Authors of publication: Fey, Natalie; Haddow, Mairi F.; Mistry, Rakesh; Norman, Nicholas C.; Orpen, A. Guy; Reynolds, Timothy J.; Pringle, Paul G.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2907
• a: 9.61 ± 0.004 Å
• b: 33.242 ± 0.014 Å
• c: 14.348 ± 0.006 Å
• α: 90°
• β: 98.2 ± 0.02°
• γ: 90°
• Cell volume: 4537 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1567
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No