Information card for entry 4115375

Structure parameters

• Formula: C60 H46 O P2 Ru
• Calculated formula: C60 H45 O P2 Ru
• SMILES: [Ru]12345([P](c6ccc7ccccc7c6c6c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc61)(c1ccccc1)c1ccccc1)O[C]5(c1ccccc1)=[CH]4[C]3(c1ccccc1)=[CH2]2
• Title of publication: Mechanism of the Hydrogenation of Ketones Catalyzed by trans-Dihydrido(diamine)ruthenium(II) Complexes
• Authors of publication: Kamaluddin Abdur-Rashid; Sean E. Clapham; Alen Hadzovic; Jeremy N. Harvey; Alan J. Lough; Robert H. Morris
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 15104 - 15118
• a: 10.6872 ± 0.0003 Å
• b: 17.5724 ± 0.0006 Å
• c: 27.1237 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5093.8 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No