Information card for entry 4127468

Structure parameters

• Formula: C90 H87 Fe4 N15 O5
• Calculated formula: C90 H87 Fe4 N15 O5
• 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: 12.3162 ± 0.0013 Å
• b: 15.5743 ± 0.0015 Å
• c: 21.6599 ± 0.0015 Å
• α: 102.37 ± 0.006°
• β: 94.445 ± 0.004°
• γ: 102.897 ± 0.009°
• Cell volume: 3921.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1018
• 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