Information card for entry 2019385

Structure parameters

• Chemical name: 1,5-Bis(2,6-difluorophenyl)penta-1,4-dien-3-one
• Formula: C17 H10 F4 O
• Calculated formula: C17 H10 F4 O
• SMILES: O=C(/C=C/c1c(F)cccc1F)/C=C/c1c(F)cccc1F
• Title of publication: Photochemical dimerization of a fluorinated dibenzylideneacetone in chloroform solution
• Authors of publication: Schwarzer, Anke; Weber, Edwin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: 202 - 206
• a: 7.4793 ± 0.0006 Å
• b: 15.641 ± 0.0013 Å
• c: 12.0962 ± 0.0011 Å
• α: 90°
• β: 104.831 ± 0.005°
• γ: 90°
• Cell volume: 1367.9 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No