Information card for entry 4135502

Structure parameters

• Formula: C71 H81 N6 Ni O2
• Calculated formula: C71 H81 N6 Ni O2
• SMILES: [Ni]12([N](=NN=[N]1C13CC4CC(C3)CC(C1)C4)C13CC4CC(C3)CC(C1)C4)N1[C@H](COC1=CC1OC[C@@H]([N]2=1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.CCCCCC
• 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: 15.9739 ± 0.0011 Å
• b: 10.4011 ± 0.0008 Å
• c: 18.7687 ± 0.0015 Å
• α: 90°
• β: 111.217 ± 0.004°
• γ: 90°
• Cell volume: 2907 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No