Information card for entry 4129962

Structure parameters

• Formula: C93.2 H70.8 F11 Fe4 N13.6 O13 S2
• Calculated formula: C93.2 H70.8 F11 Fe4 N13.6 O13 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: 14.9873 ± 0.0004 Å
• b: 26.9656 ± 0.0007 Å
• c: 22.7659 ± 0.0006 Å
• α: 90°
• β: 100.818 ± 0.002°
• γ: 90°
• Cell volume: 9037.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 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: 0.135
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No