Information card for entry 1565266

Structure parameters

• Formula: C12.67 H25.33 B Cl1.33 F4 Fe2 N O4 P2 S2
• Calculated formula: C12.6667 H25.3333 B Cl1.33333 F4 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: 14.0486 ± 0.0002 Å
• b: 16.9932 ± 0.0003 Å
• c: 17.396 ± 0.0003 Å
• α: 65.7186 ± 0.0003°
• β: 83.5209 ± 0.0003°
• γ: 85.4896 ± 0.0003°
• Cell volume: 3759.01 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No