Information card for entry 7115830

Structure parameters

• Formula: C31 H41 B9 F0 N2 O P Rh2 S2
• Calculated formula: C32 H42 B9 O2 P Rh2 S2
• SMILES: [BH]1234[BH]567[BH]89%10[B]%11%12%13([BH]%14%15[BH]%161([BH]126[B]259%11[B]%12%14%161[S]1[Rh]569%11%12([c]%14([c]%11([c]9([c]6([c]5%14C)C)C)C)C)[Rh]1(C#[O])([O]%13C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[S]2%12)[CH]4%15[CH]37%10)[H]8
• Title of publication: Metal-metal redox synergy in selective B-H activation of ortho-carborane-9,12-dithiolate
• Authors of publication: Xiaolei Zhang; Zhiwen Zhou; Hong Yan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13077
• a: 10.6217 ± 0.0015 Å
• b: 22.947 ± 0.003 Å
• c: 15.445 ± 0.002 Å
• α: 90°
• β: 101.289 ± 0.002°
• γ: 90°
• Cell volume: 3691.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• 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: 0.0838
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No