Information card for entry 1564614

Structure parameters

• Formula: C68 H50 Fe2 N6 O7 S2
• Calculated formula: C68 H50 Fe2 N6 O7.005 S2
• 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: 12.14 ± 0.0012 Å
• b: 14.7031 ± 0.0014 Å
• c: 18.334 ± 0.0017 Å
• α: 85.196 ± 0.008°
• β: 78.2 ± 0.008°
• γ: 68.001 ± 0.009°
• Cell volume: 2970.1 ± 0.5 ų
• Cell temperature: 100.1 ± 0.6 K
• Ambient diffraction temperature: 100.1 ± 0.6 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No