Information card for entry 4325345

Structure parameters

• Formula: C36 H34 Cl2 Fe N O3 P S
• Calculated formula: C36 H34 Cl2 Fe N O3 P S
• SMILES: [Fe]1(Sc2c(cccc2)C(C)C)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Oc2[n]1c(ccc2)C)(C#[O])C#[O].ClCCl
• 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: 11.0759 ± 0.0019 Å
• b: 11.5177 ± 0.0014 Å
• c: 15.082 ± 0.002 Å
• α: 71.085 ± 0.012°
• β: 78.739 ± 0.013°
• γ: 66.159 ± 0.014°
• Cell volume: 1660.2 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2171
• Residual factor for significantly intense reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2821
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No