Information card for entry 7717209

Structure parameters

• Formula: C26 H37 N3 Ni O3
• Calculated formula: C26 H37 N3 Ni O3
• 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: 11.6158 ± 0.00014 Å
• b: 15.48907 ± 0.00015 Å
• c: 14.59532 ± 0.00016 Å
• α: 90°
• β: 106.816 ± 0.0012°
• γ: 90°
• Cell volume: 2513.67 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No