Information card for entry 4135503

Structure parameters

• Formula: C55 H52 N3 Ni O2
• Calculated formula: C55 H52 N3 Ni O2
• Title of publication: Enantioselective C-H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands.
• Authors of publication: Dong, Yuyang; Lund, Colton J.; Porter, Gerard J.; Clarke, Ryan M.; Zheng, Shao-Liang; Cundari, Thomas R.; Betley, Theodore A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 817 - 829
• a: 9.6441 ± 0.0008 Å
• b: 28.862 ± 0.002 Å
• c: 42.241 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11757.7 ± 1.4 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: 0.1962
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.2031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No