Information card for entry 4128012

Structure parameters

• Formula: C81 H102 F6 Fe2 N10 O10 S2
• Calculated formula: C81 H102 F6 Fe2 N10 O10 S2
• 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: 19.6283 ± 0.0005 Å
• b: 10.3255 ± 0.0004 Å
• c: 20.5481 ± 0.0006 Å
• α: 90°
• β: 98.061 ± 0.002°
• γ: 90°
• Cell volume: 4123.4 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No