Information card for entry 7109580

Structure parameters

• Formula: C27 H41 N2 O2 P Ru
• Calculated formula: C27 H41 N2 O2 P Ru
• SMILES: [P]1([RuH]23(O[C@@H](c4ccccc4)[C@@H]([N]2(CC)CC)c2[n]3c(ccc2)C1)C#[O])(C(C)(C)C)C(C)(C)C.[P]1([RuH]23(O[C@H](c4ccccc4)[C@H]([N]2(CC)CC)c2[n]3c(ccc2)C1)C#[O])(C(C)(C)C)C(C)(C)C
• Title of publication: Reversible carbon-carbon bond formation between carbonyl compounds and a ruthenium pincer complex
• Authors of publication: Chelsea A. Huff; Jeff W. Kampf; Melanie S. Sanford
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7147
• a: 16.0967 ± 0.0008 Å
• b: 10.6978 ± 0.0005 Å
• c: 16.1908 ± 0.0008 Å
• α: 90°
• β: 108.578 ± 0.001°
• γ: 90°
• Cell volume: 2642.8 ± 0.2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No