Information card for entry 4101834

Structure parameters

• Formula: C20 H18 Fe2 N2 O6 S2
• Calculated formula: C20 H18 Fe2 N2 O6 S2
• SMILES: [Fe]12([S]([Fe]3([S]1c1[n]3c(ccc1)C)(C#[O])(C(=O)C)C#[O])c1[n]2c(ccc1)C)(C(=O)C)(C#[O])C#[O]
• Title of publication: Synthesis and Reactivity of Iron Acyl Complexes Modeling the Active Site of [Fe]-Hydrogenase
• Authors of publication: Dafa Chen; Rosario Scopelliti; Xile Hu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 928 - 929
• a: 10.796 ± 0.0002 Å
• b: 10.796 ± 0.0002 Å
• c: 16.8101 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1696.78 ± 0.07 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No