Information card for entry 4128987

Structure parameters

• Formula: C21 H22 Br2 N2 Ni O2
• Calculated formula: C21 H22 Br2 N2 Ni O2
• SMILES: Br[Ni]1(Br)[N]2[C@@H](COC=2C(C)(C)C2OC[C@H]([N]1=2)c1ccccc1)c1ccccc1
• Title of publication: Mechanistic Investigation of Enantioconvergent Kumada Reactions of Racemic α-Bromoketones Catalyzed by a Nickel/Bis(oxazoline) Complex.
• Authors of publication: Yin, Haolin; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 38
• Pages of publication: 15433 - 15440
• a: 8.9454 ± 0.0009 Å
• b: 11.7746 ± 0.0013 Å
• c: 20.35 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2143.4 ± 0.4 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: 0.0214
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No