Information card for entry 4135045

Structure parameters

• Formula: C28 H34 N5 Ni
• Calculated formula: C28 H34 N5 Ni
• Title of publication: Generation and Oxidative Reactivity of a Ni(II) Superoxo Complex via Ligand-Based Redox Non-Innocence.
• Authors of publication: McNeece, Andrew J.; Jesse, Kate; Xie, Jiaze; Filatov, Alexander S.; Anderson, John S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 51.354 ± 0.006 Å
• b: 5.7125 ± 0.0007 Å
• c: 17.328 ± 0.002 Å
• α: 90°
• β: 93.198 ± 0.004°
• γ: 90°
• Cell volume: 5075.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0851
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No