Information card for entry 4123859

Structure parameters

• Formula: C32 H31 Cl2 Co N3 O P2
• Calculated formula: C32 H31 Cl2 Co N3 O P2
• SMILES: c12cccc3[n]1[Co]([P](c1ccccc1)(c1ccccc1)N2)([P](c1ccccc1)(c1ccccc1)N3)(Cl)Cl.C(=O)(C)C
• Title of publication: A Highly Active and Easily Accessible Cobalt Catalyst for Selective Hydrogenation of C═O Bonds.
• Authors of publication: Rösler, Sina; Obenauf, Johannes; Kempe, Rhett
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 7998 - 8001
• a: 12.2051 ± 0.0005 Å
• b: 12.7514 ± 0.0006 Å
• c: 19.5704 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3045.8 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No