Information card for entry 4129744

Structure parameters

• Formula: C29 H42 Co N3
• Calculated formula: C29 H42 Co N3
• SMILES: [CoH]12[n]3c(C(=[N]2[C@H](C2CCCCC2)C)C)cccc3C(=[N]1c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Cobalt-Catalyzed Enantioselective Hydrogenation of Minimally Functionalized Alkenes: Isotopic Labeling Provides Insight into the Origin of Stereoselectivity and Alkene Insertion Preferences.
• Authors of publication: Friedfeld, Max R.; Shevlin, Michael; Margulieux, Grant W.; 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: 3314 - 3324
• a: 9.024 ± 0.0007 Å
• b: 13.945 ± 0.0012 Å
• c: 21.3226 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2683.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0263
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No