Information card for entry 7109402

Structure parameters

• Formula: C96 H190 B120 O5 P4 Ru4 S12
• Calculated formula: C96 H190 B120 O5 P4 Ru4 S12
• 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: 11.9674 ± 0.0011 Å
• b: 20.4772 ± 0.0019 Å
• c: 21.38 ± 0.0016 Å
• α: 90°
• β: 115.859 ± 0.004°
• γ: 90°
• Cell volume: 4714.7 ± 0.7 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: 0.0942
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No