Information card for entry 4135151

Structure parameters

• Formula: C70 H79 Fe4 N6 S4
• Calculated formula: C70 H79 Fe4 N6 S4
• 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: 14.489 ± 0.0004 Å
• b: 22.5108 ± 0.0006 Å
• c: 20.7697 ± 0.0005 Å
• α: 90°
• β: 96.722 ± 0.001°
• γ: 90°
• Cell volume: 6727.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No