Information card for entry 1549941

Structure parameters

• Chemical name: 2-fluoro-1,3-bis(4-methylphenyl)-1,3-propandione
• Formula: C17 H15 F O2
• Calculated formula: C17 H15 F O2
• SMILES: F/C(=C(O)\c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• 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: 11.1604 ± 0.0008 Å
• b: 11.7655 ± 0.0008 Å
• c: 10.819 ± 0.0008 Å
• α: 90°
• β: 114.318 ± 0.0017°
• γ: 90°
• Cell volume: 1294.57 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No