Information card for entry 4113355

Structure parameters

• Common name: 01160
• Formula: C27 H24 F6 Fe N6 O6 S2
• Calculated formula: C27 H24 F6 Fe N6 O6 S2
• Title of publication: Structural Insights into Nonheme Alkylperoxoiron(III) and Oxoiron(IV) Intermediates by X-ray Absorption Spectroscopy
• Authors of publication: Jan-Uwe Rohde; Stéphane Torelli; Xiaopeng Shan; Mi Hee Lim; Eric J. Klinker; József Kaizer; Kui Chen; Wonwoo Nam; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16750 - 16761
• a: 12.574 ± 0.003 Å
• b: 19.237 ± 0.004 Å
• c: 12.93 ± 0.003 Å
• α: 90°
• β: 92.821 ± 0.004°
• γ: 90°
• Cell volume: 3123.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1069
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No