Information card for entry 4344706

Structure parameters

• Formula: C16 H14 Fe N2 O5 S
• Calculated formula: C16 H14 Fe N2 O5 S
• SMILES: [Fe]12(Sc3[n]1cccc3)([n]1c(CC2=O)cccc1OCOC)(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: 10.514 ± 0.003 Å
• b: 11.132 ± 0.003 Å
• c: 14.619 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1711 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0221
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No