Information card for entry 4302034

Structure parameters

• Formula: C26 H21 Fe I N O3 P
• Calculated formula: C26 H21 Fe I N O3 P
• SMILES: I[Fe]1([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Oc2[n]1c(ccc2)C)(C#[O])C#[O]
• Title of publication: An Iron Carbonyl Pyridonate Complex Related to the Active Site of the [Fe]-Hydrogenase (Hmd)
• Authors of publication: Blaise V. Obrist; Dafa Chen; Anne Ahrens; Volker Schünemann; Rosario Scopelliti; Xile Hu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 3514 - 3516
• a: 8.2865 ± 0.0001 Å
• b: 15.7349 ± 0.0003 Å
• c: 18.954 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2471.36 ± 0.07 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No