Information card for entry 4073816

Structure parameters

• Formula: C18 H11 Cl Fe O4
• Calculated formula: C18 H11 Cl Fe O4
• SMILES: [C]12([CH]3=[CH](c4c(cccc4)Cl)[Fe]13(C#[O])(C#[O])(C#[O])[O]=2)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: 11.2496 ± 0.0011 Å
• b: 15.2045 ± 0.0016 Å
• c: 9.4967 ± 0.001 Å
• α: 90°
• β: 102.491 ± 0.002°
• γ: 90°
• Cell volume: 1585.9 ± 0.3 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: 0.056
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No