Information card for entry 4517618

Structure parameters

• Formula: C33 H46 N3 O2 P Ru
• Calculated formula: C33 H46 N3 O2 P Ru
• SMILES: [RuH]12([P](Cc3[n]2c(ccc3)C[NH]1C(C)(C)C)(C(C)(C)C)C(C)(C)C)(OC(=Nc1ccccc1)c1ccccc1)C#[O]
• Title of publication: Selective Room-Temperature Hydrogenation of Amides to Amines and Alcohols Catalyzed by a Ruthenium Pincer Complex and Mechanistic Insight
• Authors of publication: Kar, Sayan; Rauch, Michael; Kumar, Amit; Leitus, Gregory; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 5511 - 5515
• a: 19.023 ± 0.004 Å
• b: 8.5687 ± 0.0017 Å
• c: 21.327 ± 0.004 Å
• α: 90°
• β: 113.37 ± 0.03°
• γ: 90°
• Cell volume: 3191.2 ± 1.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No