Information card for entry 4129959

Structure parameters

• Formula: C87 H53 Cl2 F13 Fe4 N12 O10 S2
• Calculated formula: C87 H55 Cl2 F13 Fe4 N12 O10 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: 22.413 ± 0.0009 Å
• b: 16.4854 ± 0.0008 Å
• c: 24.6252 ± 0.0012 Å
• α: 90°
• β: 96.581 ± 0.003°
• γ: 90°
• Cell volume: 9038.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.2783
• Residual factor for significantly intense reflections: 0.1492
• Weighted residual factors for significantly intense reflections: 0.3675
• Weighted residual factors for all reflections included in the refinement: 0.4403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No