Information card for entry 1549944

Structure parameters

• Chemical name: 2-fluoro-1,3-bis(4-chlorophenyl)-1,3-propanedione
• Formula: C15 H9 Cl2 F O2
• Calculated formula: C15 H9 Cl2 F O2
• SMILES: Clc1ccc(C(=C(F)C(=O)c2ccc(Cl)cc2)O)cc1
• Title of publication: A quantitative reactivity scale for electrophilic fluorinating reagents.
• Authors of publication: Rozatian, Neshat; Ashworth, Ian W.; Sandford, Graham; Hodgson, David R. W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 46
• Pages of publication: 8692 - 8702
• a: 6.0944 ± 0.0008 Å
• b: 30.676 ± 0.004 Å
• c: 6.881 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1286.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No