Information card for entry 4335603

Structure parameters

• Formula: C32 H40 Fe2 N28 Na2 O10
• Calculated formula: C32 H40 Fe2 N28 Na2 O10
• SMILES: [Fe]1234([O]5[Na]67([O]1C(=N[N]4=C(c1[n]3c(C(=[N]2N=C5C(=[O][Na]23([O]4[Fe]589([O]2C(=N[N]9=C(c2[n]8c(C(=[N]5N=C4C(=[O]7)N)C)ccc2)C)C(=[O]3)N)(N=N#N)N=N#N)[O]=CN(C)C)N)C)ccc1)C)C(=[O]6)N)[O]=CN(C)C)(N=N#N)N=N#N
• Title of publication: Structural, Spectroscopic, and Computational Characterization of the Azide Adduct of FeIII(2,6-diacetylpyridinebis(semioxamazide)), a Functional Analogue of Iron Superoxide Dismutase
• Authors of publication: Craig T. Gutman; Ilia A. Guzei; Thomas C. Brunold
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 8909 - 8918
• a: 9.672 ± 0.0009 Å
• b: 10.2084 ± 0.0009 Å
• c: 11.7514 ± 0.001 Å
• α: 101.746 ± 0.008°
• β: 90.285 ± 0.006°
• γ: 91.305 ± 0.006°
• Cell volume: 1135.64 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No