Information card for entry 4325350

Structure parameters

• Formula: C17 H13 Fe I N2 O3 S
• Calculated formula: C17 H13 Fe I N2 O3 S
• SMILES: I[Fe]1([S]=c2n(cccc2)C1=O)(C#[O])(C#[O])C#[N]c1c(cccc1C)C
• Title of publication: Synthesis and Characterization of a Series of Model Complexes of the Active Site of [Fe]-Hydrogenase (Hmd)
• Authors of publication: Dafa Chen; Annegret Ahrens-Botzong; Volker Schünemann; Rosario Scopelliti; Xile Hu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 5249 - 5257
• a: 7.5304 ± 0.0009 Å
• b: 17.855 ± 0.002 Å
• c: 13.8288 ± 0.0015 Å
• α: 90°
• β: 95.161 ± 0.01°
• γ: 90°
• Cell volume: 1851.8 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No