Information card for entry 4073809

Structure parameters

• Formula: C16 H11 F3 O
• Calculated formula: C16 H11 F3 O
• SMILES: C(=O)(/C=C/c1cc(ccc1)C(F)(F)F)c1ccccc1
• 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: 5.8276 ± 0.0006 Å
• b: 7.3421 ± 0.0008 Å
• c: 14.8654 ± 0.0015 Å
• α: 95.448 ± 0.002°
• β: 94.829 ± 0.002°
• γ: 92.512 ± 0.002°
• Cell volume: 630.06 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No