Information card for entry 1564612

Structure parameters

• Formula: C51 H37.5 As Br F0.5 Fe N O3 S
• Calculated formula: C51 H37.5 As Br F0.5 Fe N O3 S
• Title of publication: Scaffold-based [Fe]-hydrogenase model: H₂ activation initiates Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
• Authors of publication: Kerns, Spencer A.; Seo, Junhyeok; Lynch, Vincent M.; Shearer, Jason; Goralski, Sean T.; Sullivan, Eileen R.; Rose, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 38
• Pages of publication: 12838 - 12846
• a: 9.5758 ± 0.0002 Å
• b: 11.0583 ± 0.0002 Å
• c: 19.9278 ± 0.0003 Å
• α: 92.631 ± 0.002°
• β: 94.094 ± 0.002°
• γ: 91.383 ± 0.002°
• Cell volume: 2101.8 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No