Information card for entry 4129935

Structure parameters

• Formula: C53 H69 Cl O3 P2 Ru
• Calculated formula: C53 H69 Cl O3 P2 Ru
• Title of publication: Can Contemporary Density Functional Theory Predict Energy Spans in Molecular Catalysis Accurately Enough To Be Applicable for in Silico Catalyst Design? A Computational/Experimental Case Study for the Ruthenium-Catalyzed Hydrogenation of Olefins.
• Authors of publication: Rohmann, Kai; Hölscher, Markus; Leitner, Walter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 1
• Pages of publication: 433 - 443
• a: 12.699 ± 0.002 Å
• b: 35.158 ± 0.006 Å
• c: 11.0528 ± 0.0019 Å
• α: 90°
• β: 107.071 ± 0.003°
• γ: 90°
• Cell volume: 4717.3 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0881
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No