Information card for entry 4128013

Structure parameters

• Formula: C37 H46 F3 Fe N5 O4 S
• Calculated formula: C37 H46 F3 Fe N5 O4 S
• Title of publication: Dioxygen-Derived Nonheme Mononuclear Fe^III(OH) Complex and Its Reactivity with Carbon Radicals.
• Authors of publication: Yadav, Vishal; Gordon, Jesse B.; Siegler, Maxime A.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10148 - 10153
• a: 10.0166 ± 0.0003 Å
• b: 10.6374 ± 0.0004 Å
• c: 18.2471 ± 0.0006 Å
• α: 80.928 ± 0.003°
• β: 79.036 ± 0.003°
• γ: 79.746 ± 0.003°
• Cell volume: 1862.77 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0653
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No