Information card for entry 7212614

Structure parameters

• Formula: C4 H5 F O2
• Calculated formula: C4 H5 F O2
• SMILES: FC(=O)/C=C(O)/C
• Title of publication: The keto/enol tautomerism in acetoacetyl fluoride: properties, spectroscopy, and gas-phase and crystal structures of the enol form.
• Authors of publication: Belova, Natalya V.; Oberhammer, Heinz; Zeng, Xiaoqing; Gerken, Michael; Willner, Helge; Berger, Raphael J. F.; Hayes, Stuart A.; Mitzel, Norbert W.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 11445 - 11453
• a: 5.2191 ± 0.0003 Å
• b: 10.1429 ± 0.0005 Å
• c: 9.1807 ± 0.0005 Å
• α: 90°
• β: 98.605 ± 0.005°
• γ: 90°
• Cell volume: 480.53 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No