Information card for entry 1570521

Structure parameters

• Formula: C13 H25 F6 Fe N3 O7 S2
• Calculated formula: C13 H25 F6 Fe N3 O7 S2
• Title of publication: A high-spin alkylperoxo-iron(iii) complex with <i>cis</i>-anionic ligands: implications for the superoxide reductase mechanism.
• Authors of publication: Devi, Tarali; Dutta, Kuheli; Deutscher, Jennifer; Mebs, Stefan; Kuhlmann, Uwe; Haumann, Michael; Cula, Beatrice; Dau, Holger; Hildebrandt, Peter; Ray, Kallol
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 528 - 533
• a: 35.662 ± 0.002 Å
• b: 8.8757 ± 0.0006 Å
• c: 15.3809 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4868.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No