Information card for entry 7717208

Structure parameters

• Common name: Ni(II)N3O OPhtbu NPyH Benzoic acid_OTf
• Chemical name: [NiII (N-(ethyl-N?Me2)(Py)(2-t-ButPhOH)(BenzoicAc)(OTf)]
• Formula: C30 H37 Cl2 F3 N3 Ni O6 S
• Calculated formula: C30 H37 Cl2 F3 N3 Ni O6 S
• Title of publication: Direct O₂ mediated oxidation of a Ni(II)N₃O structural model complex for the active site of nickel acireductone dioxygenase (Ni-ARD): characterization, biomimetic reactivity, and enzymatic implications.
• Authors of publication: Kirsch, Kelsey E.; Little, Mary E.; Cundari, Thomas R.; El-Shaer, Emily; Barone, Georgia; Lynch, Vincent M.; Toledo, Santiago A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 44
• Pages of publication: 17852 - 17863
• a: 17.2655 ± 0.0003 Å
• b: 11.9834 ± 0.0002 Å
• c: 16.9887 ± 0.0003 Å
• α: 90°
• β: 108.252 ± 0.002°
• γ: 90°
• Cell volume: 3338.11 ± 0.11 ų
• Cell temperature: 100 ± 0.6 K
• Ambient diffraction temperature: 100 ± 0.6 K
• Number of distinct elements: 8
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No