Information card for entry 2021633

Structure parameters

• Chemical name: (1<i>E</i>,4<i>E</i>)-1,5-Bis(4-fluorophenyl)penta-1,4-dien-3-one
• Formula: C17 H12 F2 O
• Calculated formula: C17 H12 F2 O
• Title of publication: ss-NMR and single-crystal X-ray diffraction in the elucidation of a new polymorph of bischalcone (1<i>E</i>,4<i>E</i>)-1,5-bis(4-fluorophenyl)penta-1,4-dien-3-one
• Authors of publication: Ferreira, Lívia O. A.; Valdo, Ana Karoline S. M.; Nascimento Neto, José Antônio; Ribeiro, Leandro; da Silva, Jefferson R. D.; Queiroz Jr., Luiz H. K.; Perez, Caridad N.; Martins, Felipe T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 30.184 ± 0.003 Å
• b: 5.8907 ± 0.0005 Å
• c: 7.7144 ± 0.0006 Å
• α: 90°
• β: 98.04 ± 0.005°
• γ: 90°
• Cell volume: 1358.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0606
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes