Information card for entry 4130119

Structure parameters

• Formula: C34 H44 F2 Ni O4 P2
• Calculated formula: C34 H44 F2 Ni O4 P2
• SMILES: c12c(cccc1)[P]1([C@@H](C)CC[C@@H]1C)[Ni](OC(=O)C)(OC(=O)C)[P]12[C@@H](C)CC[C@@H]1C.c1ccccc1F.c1(ccccc1)F
• Title of publication: Nickel-Catalyzed Asymmetric Alkene Hydrogenation of α,β-Unsaturated Esters: High-Throughput Experimentation-Enabled Reaction Discovery, Optimization, and Mechanistic Elucidation.
• Authors of publication: Shevlin, Michael; Friedfeld, Max R.; Sheng, Huaming; Pierson, Nicholas A.; Hoyt, Jordan M.; Campeau, Louis-Charles; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 10
• Pages of publication: 3562 - 3569
• a: 14.283 ± 0.005 Å
• b: 14.834 ± 0.005 Å
• c: 16.192 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3431 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No