Information card for entry 4344708

Structure parameters

• Formula: C12 H7 Fe N O5
• Calculated formula: C12 H7 Fe N O5
• SMILES: [Fe]12([n]3c(CC1=O)cccc3CC2=O)(C#[O])(C#[O])C#[O]
• Title of publication: Synthetic and Structural Studies of 2-Acylmethyl-6-R-Difunctionalized Pyridine Ligand-Containing Iron Complexes Related to [Fe]-Hydrogenase.
• Authors of publication: Song, Li-Cheng; Xu, Kai-Kai; Han, Xiao-Feng; Zhang, Ji-Wei
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1258 - 1269
• a: 10.75 ± 0.005 Å
• b: 8.546 ± 0.003 Å
• c: 12.793 ± 0.005 Å
• α: 90°
• β: 96.989 ± 0.008°
• γ: 90°
• Cell volume: 1166.6 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No