Information card for entry 4080411

Structure parameters

• Formula: C19 H23 Fe N O
• Calculated formula: C19 H23 Fe N O
• SMILES: [Fe]1234([N]#CC)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])c1ccccc1
• Title of publication: Facile and Regioselective C‒H Bond Activation of Aromatic Substrates by an Fe(II) Complex Involving a Spin-Forbidden Pathway
• Authors of publication: Kalman, Steven E.; Petit, Alban; Gunnoe, T. Brent; Ess, Daniel H.; Cundari, Thomas R.; Sabat, Michal
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1797
• a: 8.2307 ± 0.0001 Å
• b: 8.4998 ± 0.0002 Å
• c: 13.3303 ± 0.0002 Å
• α: 73.158 ± 0.001°
• β: 84.287 ± 0.001°
• γ: 72.891 ± 0.001°
• Cell volume: 852.97 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No