Information card for entry 4129961

Structure parameters

• Formula: C192.99 H160.09 F12 Fe8 N29.4 O24.67 S4
• Calculated formula: C192.99 H160.092 F12 Fe8 N29.404 O24.676 S4
• 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: 24.3192 ± 0.0013 Å
• b: 30.6264 ± 0.0016 Å
• c: 24.9005 ± 0.0014 Å
• α: 90°
• β: 95.8456 ± 0.0017°
• γ: 90°
• Cell volume: 18449.7 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1263
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No