Information card for entry 7115835

Structure parameters

• Formula: C31 H39 B9 Cl O P Rh2 S2
• Calculated formula: C31 H39 B9 Cl O P Rh2 S2
• SMILES: [BH]1234[BH]567[BH]89[BH]%10%11%12[BH]%13%14[BH]%152([BH]216[B]158%11[B]%12%14%152[S]2[Rh]568%11%12([c]%14([c]%12([c]8([c]6([c]5%14C)C)C)C)C)[Rh]2(C#[O])([Cl]%10)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]1%11)[CH]4%13[CH]379
• 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: 10.3532 ± 0.0009 Å
• b: 15.6988 ± 0.0015 Å
• c: 22.68 ± 0.002 Å
• α: 90°
• β: 100.705 ± 0.002°
• γ: 90°
• Cell volume: 3622.1 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No