Information card for entry 7109581

Structure parameters

• Formula: C27 H41 N2 O2 P Ru
• Calculated formula: C27 H41 N2 O2 P Ru
• SMILES: [RuH]123([P](Cc4[n]3c([C@@H]([N]2(CC)CC)[C@@H](O1)c1ccccc1)ccc4)(C(C)(C)C)C(C)(C)C)C#[O]
• 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: 11.3568 ± 0.0003 Å
• b: 14.7861 ± 0.0004 Å
• c: 15.7682 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2647.84 ± 0.12 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• 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: 0.0266
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No