Information card for entry 4073811

Structure parameters

• Formula: C18 H12 Fe O4
• Calculated formula: C18 H12 Fe O4
• SMILES: [Fe]123([C]([CH]1=[CH]2c1ccccc1)(c1ccccc1)=[O]3)(C#[O])(C#[O])C#[O]
• Title of publication: A Rationale for the Linear Correlation of Aryl Substituent Effects in Iron(0) Tricarbonyl Complexes Containing α,β-Unsaturated Enone (Chalcone) Ligands
• Authors of publication: Moulton, Benjamin E.; Duhme-Klair, Anne K.; Fairlamb, Ian J. S.; Lynam, Jason M.; Whitwood, Adrian C.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 25
• Pages of publication: 6354
• a: 26.628 ± 0.004 Å
• b: 11.321 ± 0.0016 Å
• c: 20.637 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6221.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No