Information card for entry 7117800

Structure parameters

• Formula: C75 H84 F12 Fe2 N17 O16 S4
• Calculated formula: C75 H84 F12 Fe2 N17 O16 S4
• Title of publication: Mechanistic elucidation of C-H oxidation by electron rich non-heme iron(IV)-oxo at room temperature
• Authors of publication: Sujoy Rana; Aniruddha Dey; Debabrata Maiti
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14469
• a: 16.179 ± 0.009 Å
• b: 15.362 ± 0.008 Å
• c: 17.899 ± 0.01 Å
• α: 90°
• β: 90.91 ± 0.008°
• γ: 90°
• Cell volume: 4448 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.2804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0351
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No