Information card for entry 4135152

Structure parameters

• Formula: C78.92 H95.01 F3 Fe4 N8 O4.98 S5
• Calculated formula: C78.9672 H94.827 F2.9997 Fe3.9999 N7.9998 O4.9917 S4.9999
• 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: 22.8252 ± 0.0011 Å
• b: 22.8252 ± 0.0011 Å
• c: 53.979 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 24355 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No