Information card for entry 7226522

Structure parameters

• Common name: utksc03
• Formula: C25 H30 Fe N2 O3
• Calculated formula: C25 H30 Fe N2 O3
• SMILES: [Fe]1234(C#[O])(C#[O])(=C5N(C=CN5c5cc(cc(c5[O])C(C)(C)C)C(C)(C)C)C)[cH]5[cH]4[cH]3[cH]2[cH]15
• 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: 10.8596 ± 0.0011 Å
• b: 8.8254 ± 0.0009 Å
• c: 23.959 ± 0.003 Å
• α: 90°
• β: 101.211 ± 0.002°
• γ: 90°
• Cell volume: 2252.4 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0656
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1133
• 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