Information card for entry 1565269

Structure parameters

• Formula: C35 H41 Fe2 N4 O4 P S2
• Calculated formula: C35 H41 Fe2 N4 O4 P 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: 16.8201 ± 0.0007 Å
• b: 17.3607 ± 0.0007 Å
• c: 13.5621 ± 0.0006 Å
• α: 90°
• β: 110.09 ± 0.0014°
• γ: 90°
• Cell volume: 3719.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No