Information card for entry 7717210

Structure parameters

• Common name: NiIIN3OOPhtbuPy
• Chemical name: [NiII (N-(ethyl-N?Me2)(Py)(2-t-ButPhOH))(OTf)]
• Formula: C22 H30 F3 N3 Ni O4 S
• Calculated formula: C22 H30 F3 N3 Ni O4 S
• Title of publication: Direct O2 mediated oxidation of a Ni(II)-N3O structural model for the active site of nickel acireductone dioxygenase (Ni-ARD): Characterization, Biomimetic reactivity, and enzymatic implications
• Authors of publication: Kirsch, Kelsey; Little , Mary E.; Cundari, Thomas R.; El-Shaer, Emily; Barone, Georgia; Lynch, Vincent M.; Toledo, Santiago
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 9.39775 ± 0.00011 Å
• b: 10.41762 ± 0.0001 Å
• c: 13.4371 ± 0.00011 Å
• α: 93.725 ± 0.0008°
• β: 110.047 ± 0.001°
• γ: 99.7261 ± 0.0009°
• Cell volume: 1207.28 ± 0.02 ų
• Cell temperature: 99.98 ± 0.19 K
• Ambient diffraction temperature: 99.98 ± 0.19 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: 0.0327
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No