Information card for entry 4129963

Structure parameters

• Formula: C97.52 H75.28 F12 Fe4 N15.76 O11 S2
• Calculated formula: C97.518 H75.277 F12 Fe4 N15.759 O11 S2
• Title of publication: Intramolecular C-H and C-F Bond Oxygenation Mediated by a Putative Terminal Oxo Species in Tetranuclear Iron Complexes.
• Authors of publication: de Ruiter, Graham; Thompson, Niklas B.; Takase, Michael K.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 5
• Pages of publication: 1486 - 1489
• a: 22.6768 ± 0.0014 Å
• b: 17.606 ± 0.0011 Å
• c: 24.2443 ± 0.0014 Å
• α: 90°
• β: 96.7988 ± 0.0018°
• γ: 90°
• Cell volume: 9611.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1075
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.2235
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No