Information card for entry 4129960

Structure parameters

• Formula: C95 H83 Cl4 F3 Fe4 N12 O10 S
• Calculated formula: C95 H83 Cl4 F3 Fe4 N12 O10 S
• 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: 17.22 ± 0.0005 Å
• b: 26.3779 ± 0.0009 Å
• c: 19.6922 ± 0.0006 Å
• α: 90°
• β: 99.724 ± 0.001°
• γ: 90°
• Cell volume: 8816.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.1008
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No