Information card for entry 7115833

Structure parameters

• Formula: C49 H56 B9 Cl3 P2 Rh2 S2
• Calculated formula: C49 H56 B9 Cl3 P2 Rh2 S2
• SMILES: [Rh]123456([Rh]78([S]1[B]19%10%11[BH]%12%13[BH]%149([Cl]8)[B]891([S]27)[BH]1%14[CH]27[CH]%14%13[BH]%13%152[BH]%10%12%14[BH]%119%15[BH]817%13)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]3([c]4([c]6([c]51C)C)C)C)C.ClCCl
• 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: 10.5802 ± 0.0014 Å
• b: 11.9277 ± 0.0016 Å
• c: 40.511 ± 0.005 Å
• α: 90°
• β: 92.389 ± 0.002°
• γ: 90°
• Cell volume: 5107.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0607
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No