Information card for entry 4122902

Structure parameters

• Formula: C45 H43 P3 Ru
• Calculated formula: C45 H43 P3 Ru
• SMILES: [Ru]12345([P](CC(C[P]2(c2ccccc2)c2ccccc2)(C)C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH2]=[C]5(C3)C4
• Title of publication: Highly versatile catalytic hydrogenation of carboxylic and carbonic acid derivatives using a Ru-triphos complex: molecular control over selectivity and substrate scope.
• Authors of publication: vom Stein, Thorsten; Meuresch, Markus; Limper, Dominik; Schmitz, Marc; Hölscher, Markus; Coetzee, Jacorien; Cole-Hamilton, David J; Klankermayer, Jürgen; Leitner, Walter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 38
• Pages of publication: 13217 - 13225
• a: 20.291 ± 0.003 Å
• b: 10.2096 ± 0.0016 Å
• c: 17.982 ± 0.003 Å
• α: 90°
• β: 100.078 ± 0.004°
• γ: 90°
• Cell volume: 3667.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.141
• 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