Information card for entry 4127851

Structure parameters

• Formula: C88 H134 F2 Fe K2 O16 S2
• Calculated formula: C88 H134 F2 Fe K2 O16 S2
• Title of publication: Nitrogenase-Relevant Reactivity of a Synthetic Iron-Sulfur-Carbon Site.
• Authors of publication: Speelman, Amy L.; Čorić, Ilija; Van Stappen, Casey; DeBeer, Serena; Mercado, Brandon Q.; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13148 - 13157
• a: 16.025 ± 0.0006 Å
• b: 26.0513 ± 0.0008 Å
• c: 32.5801 ± 0.0011 Å
• α: 90°
• β: 102.513 ± 0.004°
• γ: 90°
• Cell volume: 13278.2 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No