Information card for entry 4128891

Structure parameters

• Formula: C125.82 H130.19 B Cl2.45 Fe4 N3 O1.27 P3 S4
• Calculated formula: C125.816 H130.176 B Cl2.456 Fe4 N3 O1.272 P3 S4
• Title of publication: A Synthetic Model of Enzymatic [Fe₄S₄]-Alkyl Intermediates.
• Authors of publication: Ye, Mengshan; Thompson, Niklas B.; Brown, Alexandra C.; Suess, Daniel L. M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 34
• Pages of publication: 13330 - 13335
• a: 22.6783 ± 0.001 Å
• b: 19.0664 ± 0.0008 Å
• c: 27.5418 ± 0.0011 Å
• α: 90°
• β: 106.247 ± 0.002°
• γ: 90°
• Cell volume: 11433.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.094
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No