Information card for entry 4344709

Structure parameters

• Formula: C23 H19 Cl2 Fe N O3 S2
• Calculated formula: C23 H19 Cl2 Fe N O3 S2
• SMILES: [Fe]12([S](Cc3[n]1c(CC2=O)ccc3)c1ccccc1)(Sc1ccccc1)(C#[O])C#[O].ClCCl
• 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: 8.8635 ± 0.0018 Å
• b: 26.586 ± 0.005 Å
• c: 10.356 ± 0.002 Å
• α: 90°
• β: 108.507 ± 0.002°
• γ: 90°
• Cell volume: 2314.1 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No