Information card for entry 4135046

Structure parameters

• Formula: C58 H68 F6 N10 Ni2 O6 S2
• Calculated formula: C58 H68 F6 N10 Ni2 O6 S2
• 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: 12.197 ± 0.006 Å
• b: 15.166 ± 0.008 Å
• c: 21.97 ± 0.011 Å
• α: 71.701 ± 0.012°
• β: 76.17 ± 0.011°
• γ: 69.672 ± 0.013°
• Cell volume: 3579 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1917
• Residual factor for significantly intense reflections: 0.1592
• Weighted residual factors for significantly intense reflections: 0.3329
• Weighted residual factors for all reflections included in the refinement: 0.3534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No