Information card for entry 7117142

Structure parameters

• Formula: C23 H20 Fe O4
• Calculated formula: C23 H20 Fe O4
• SMILES: [Fe]123([C](=[CH]1C2c1ccccc1)(Cc1c(cc(cc1C)C)C)C3=O)(C#[O])(C#[O])C#[O]
• Title of publication: Unprecedented formation of eta^46-(vinylketene)iron complexes from eta^4^-(diene)iron complexes and aromatic compounds in the presence of a Lewis acid
• Authors of publication: Tatsuo Okauchi; Naoki Sata; Akihiro Urakawa; Mitsuru Kitamura
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 8454
• a: 8.6879 ± 0.0001 Å
• b: 6.4163 ± 0.0001 Å
• c: 34.7054 ± 0.0005 Å
• α: 90°
• β: 94.776 ± 0.001°
• γ: 90°
• Cell volume: 1927.91 ± 0.05 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 2.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No