Information card for entry 4325344

Structure parameters

• Formula: C14 H21 Fe I N O3 P
• Calculated formula: C14 H21 Fe I N O3 P
• SMILES: I[Fe]1([P](CC)(CC)CC)(Oc2cccc([n]12)C)(C#[O])C#[O]
• 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: 7.4955 ± 0.0001 Å
• b: 16.4875 ± 0.0004 Å
• c: 14.0187 ± 0.0003 Å
• α: 90°
• β: 95.249 ± 0.0017°
• γ: 90°
• Cell volume: 1725.19 ± 0.06 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: 0.0331
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No