Information card for entry 4135150

Structure parameters

• Formula: C79.34 H96.02 F3 Fe4 N6 O4.66 S5
• Calculated formula: C79.34 H96.02 F3 Fe4 N6 O4.66 S5
• Title of publication: Reversible Formation of Alkyl Radicals at [Fe₄S₄] Clusters and Its Implications for Selectivity in Radical SAM Enzymes.
• Authors of publication: Brown, Alexandra C.; Suess, Daniel L. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.1368 ± 0.0004 Å
• b: 13.5686 ± 0.0005 Å
• c: 23.9919 ± 0.0008 Å
• α: 103.984 ± 0.001°
• β: 90.546 ± 0.001°
• γ: 102.001 ± 0.001°
• Cell volume: 4051 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0416
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No