Information card for entry 7109399

Structure parameters

• Formula: C40 H51 B20 P2 Ru S3
• Calculated formula: C40 H51 B20 P2 Ru S3
• SMILES: [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]125[BH]268[BH]9%11%14[BH]%15%1712)[C]14%13%16[C]37%10%12S[Ru]([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(S1)S[C]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%13[BH]%145([BH]568[BH]691[BH]%1023[BH]%12%1456)[CH]47%11%13
• Title of publication: Heterolytic H2 splitting across a Ru‒S bond leading to the replacement of S by O in the carborane-dithiolato ligand of a 15-electron Ru(III) complex
• Authors of publication: Jiang, Qibai; Wang, Zhaojin; Li, Yizhi; Yan, Hong
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 52
• Pages of publication: 5880 - 5882
• a: 11.2601 ± 0.0009 Å
• b: 20.5822 ± 0.0015 Å
• c: 23.0476 ± 0.0014 Å
• α: 90°
• β: 109.272 ± 0.003°
• γ: 90°
• Cell volume: 5042.1 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.118
• 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