Information card for entry 7115832

Structure parameters

• Formula: C31 H40 B9 O2 P Rh2 S2
• Calculated formula: C31 H40 B9 O2 P Rh2 S2
• SMILES: [BH]1234[BH]567[BH]89%10[B]%11%12([BH]%13%14[BH]%152([BH]216[B]159%11[B]%12%13%152[S]2[Rh]569%11%12([c]%13([c]5([c]6([c]9([c]%11%13C)C)C)C)C)[Rh]2(C#[O])([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]1%12)[CH]4%14[CH]37%10)([H]8)O
• 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: 10.4299 ± 0.0018 Å
• b: 15.6029 ± 0.0016 Å
• c: 22.3267 ± 0.0017 Å
• α: 90°
• β: 101.465 ± 0.002°
• γ: 90°
• Cell volume: 3560.9 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No