Information card for entry 4073812

Structure parameters

• Formula: C19 H11 F3 Fe O4
• Calculated formula: C19 H11 F3 Fe O4
• SMILES: [C]12([CH]3=[CH](c4ccc(cc4)C(F)(F)F)[Fe]23(C#[O])(C#[O])(C#[O])[O]=1)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: 10.8542 ± 0.0018 Å
• b: 16.111 ± 0.003 Å
• c: 10.4171 ± 0.0017 Å
• α: 90°
• β: 111.817 ± 0.003°
• γ: 90°
• Cell volume: 1691.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No