Information card for entry 4134673

Structure parameters

• Formula: C36 H47 Cl1.06 Fe N5 O1.94
• Calculated formula: C36 H47 Cl1.058 Fe N5 O1.942
• Title of publication: Determining the Inherent Selectivity for Carbon Radical Hydroxylation versus Halogenation with Fe^III(OH)(X) Complexes: Relevance to the Rebound Step in Non-heme Iron Halogenases.
• Authors of publication: Yadav, Vishal; Rodriguez, Rodolfo J.; Siegler, Maxime A.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 16
• Pages of publication: 7259 - 7264
• a: 12.6925 ± 0.0003 Å
• b: 13.0034 ± 0.0003 Å
• c: 21.3161 ± 0.0005 Å
• α: 90°
• β: 102.247 ± 0.002°
• γ: 90°
• Cell volume: 3438.06 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No