Information card for entry 4080410

Structure parameters

• Formula: C18 H20 Fe O2
• Calculated formula: C18 H20 Fe O2
• SMILES: [c]12([c]3([c]4([Fe]513(C#[O])(c1ccccc1)([c]2([c]45C)C)C#[O])C)C)C
• 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: 7.2856 ± 0.0001 Å
• b: 13.551 ± 0.0002 Å
• c: 8.3838 ± 0.0002 Å
• α: 90°
• β: 109.241 ± 0.001°
• γ: 90°
• Cell volume: 781.47 ± 0.02 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No