Information card for entry 7226521

Structure parameters

• Common name: utksc01
• Formula: C14 H17 Cl2 Fe I N2 O3
• Calculated formula: C14 H17 Cl2 Fe I N2 O3
• SMILES: [I-].[Fe]1234(C#[O])(C#[O])(=C5N(C=CN5CCO)C)[cH]5[cH]1[cH]2[cH]3[cH]45.C(Cl)Cl
• Title of publication: Iron piano-stool complexes containing NHC ligands outfitted with pendent arms: synthesis, characterization, and screening for catalytic transfer hydrogenation
• Authors of publication: Das, Parthapratim; Elder, Thomas J.; Brennessel, William W.; Chmely, Stephen C.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 29.269 ± 0.004 Å
• b: 38.689 ± 0.005 Å
• c: 6.4704 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7327 ± 1.7 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No