Information card for entry 4134310

Structure parameters

• Formula: C36 H62 Co O4 P2
• Calculated formula: C36 H62 Co O4 P2
• SMILES: [C@@H]1(CC[C@H](C(C)C)[P]21c1ccccc1[P]1([C@H](CC[C@@H]1C(C)C)C(C)C)[Co]132(OC(=[O]1)C(C)(C)C)OC(C(C)(C)C)=[O]3)C(C)C
• Title of publication: Cobalt-Catalyzed Asymmetric Hydrogenation of α, β-Unsaturated Carboxylic Acids by Homolytic H2 Cleavage.
• Authors of publication: Zhong, Hongyu; Shevlin, Michael; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 10.173 ± 0.0005 Å
• b: 17.9914 ± 0.0009 Å
• c: 20.5132 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3754.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0728
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No