Information card for entry 1565268

Structure parameters

• Formula: C45 H36 B F24 Fe2 N O4 P2 S2
• Calculated formula: C45 H36 B F24 Fe2 N O4 P2 S2
• Title of publication: Inhibition of [FeFe]-Hydrogenase by Formaldehyde: Proposed Mechanism and Reactivity of FeFe Alkyl Complexes
• Authors of publication: Zhang, Fanjun; Woods, Toby John; Zhu, Lingyang; Rauchfuss, Thomas
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 13.5275 ± 0.0003 Å
• b: 14.3475 ± 0.0004 Å
• c: 16.5656 ± 0.0004 Å
• α: 104.257 ± 0.0004°
• β: 105.633 ± 0.0004°
• γ: 111.382 ± 0.0004°
• Cell volume: 2661.82 ± 0.12 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: 0.0369
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No