Information card for entry 7109400

Structure parameters

• Formula: C96 H194 B120 O3 P4 Ru4 S16
• Calculated formula: C96 H194 B120 O3 P4 Ru4 S16
• 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: 12.272 ± 0.008 Å
• b: 20.26 ± 0.013 Å
• c: 21.918 ± 0.012 Å
• α: 90°
• β: 115.42 ± 0.03°
• γ: 90°
• Cell volume: 4922 ± 5 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: 0.0859
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No