Information card for entry 4305674

Structure parameters

• Formula: C29 H37 Cl3 Fe2.5 N2 O4 P S2
• Calculated formula: C29 H37 Cl3 Fe2.5 N2 O4 P S2
• Title of publication: Series of Mixed Valent Fe(II)Fe(I) Complexes That Model the Hox State of [FeFe]Hydrogenase: Redox Properties, Density-Functional Theory Investigation, and Reactivities with Extrinsic CO
• Authors of publication: Christine M. Thomas; Tianbiao Liu; Michael B. Hall; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7009 - 7024
• a: 8.915 ± 0.003 Å
• b: 13.799 ± 0.004 Å
• c: 29.259 ± 0.008 Å
• α: 90°
• β: 92.703 ± 0.005°
• γ: 90°
• Cell volume: 3595.4 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No