Information card for entry 4325347

Structure parameters

• Formula: C27 H23 Cl2 Fe I N O3 P S
• Calculated formula: C27 H23 Cl2 Fe I N O3 P S
• SMILES: I[Fe]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Sc2[n]1c(OC)ccc2)(C#[O])C#[O].C(Cl)Cl
• 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: 8.7884 ± 0.0008 Å
• b: 19.78 ± 0.002 Å
• c: 17.558 ± 0.003 Å
• α: 90°
• β: 103.934 ± 0.008°
• γ: 90°
• Cell volume: 2962.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.302
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No