Information card for entry 4135500

Structure parameters

• Formula: C50 H42 I N3 Ni O2
• Calculated formula: C50 H42 I N3 Ni O2
• SMILES: I[Ni]1(N2[C@H](COC2=CC2OC[C@@H]([N]1=2)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccccc1
• 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: 8.8548 ± 0.0007 Å
• b: 27.5888 ± 0.0019 Å
• c: 9.0559 ± 0.0007 Å
• α: 90°
• β: 115.112 ± 0.005°
• γ: 90°
• Cell volume: 2003.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No