Information card for entry 4127469

Structure parameters

• Formula: C80 H76 F6 Fe4 N15 O11 S2
• Calculated formula: C80 H76 F6 Fe4 N15 O11 S2
• Title of publication: A Terminal Fe^III-Oxo in a Tetranuclear Cluster: Effects of Distal Metal Centers on Structure and Reactivity.
• Authors of publication: Reed, Christopher J.; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9479 - 9484
• a: 12.15 ± 0.002 Å
• b: 14.975 ± 0.005 Å
• c: 23.386 ± 0.006 Å
• α: 95.271 ± 0.014°
• β: 90.124 ± 0.012°
• γ: 104.174 ± 0.019°
• Cell volume: 4106.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No