Information card for entry 4344704

Structure parameters

• Formula: C12 H10 Fe N2 O5 S
• Calculated formula: C12 H10 Fe N2 O5 S
• SMILES: [Fe]12([O](COc3[n]1c(CC2=O)ccc3)C)(N=C=S)(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: 9.0498 ± 0.0017 Å
• b: 7.2069 ± 0.0014 Å
• c: 21.894 ± 0.004 Å
• α: 90°
• β: 91.65 ± 0.03°
• γ: 90°
• Cell volume: 1427.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0394
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No