Information card for entry 4128989

Structure parameters

• Formula: C55 H51 Br N2 Ni O3
• Calculated formula: C55 H51 Br N2 Ni O3
• SMILES: Br[Ni]1([N]2=C(OC([C@H]2c2ccccc2)(c2ccccc2)c2ccccc2)C(C)(C)C2OC([C@H]([N]1=2)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.O1CCCC1
• 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: 9.754 ± 0.0005 Å
• b: 17.1117 ± 0.0016 Å
• c: 26.83 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4478.1 ± 0.7 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: 0.0501
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No