Information card for entry 7240709

Structure parameters

• Common name: fluorinated chalcone
• Chemical name: (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Formula: C15 H9 F3 O
• Calculated formula: C15 H9 F3 O
• SMILES: Fc1c(/C=C/C(=O)c2ccc(F)cc2)c(F)ccc1
• Title of publication: Synthesis and structural studies on (E)-3-(2,6-difluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one: a promising nonlinear optical material
• Authors of publication: Borges, I. D.; Danielli, J. A. V.; Silva, V. E. G.; Sallum, L. O.; Queiroz, J. E.; Dias, L. D.; Iermak, I.; Aquino, G. L. B.; Camargo, A. J.; Valverde, C.; Osório, F. A. P.; Baseia, B.; Napolitano, H. B.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 38
• Pages of publication: 22542 - 22555
• a: 11.2133 ± 0.0005 Å
• b: 9.1206 ± 0.0004 Å
• c: 12.1021 ± 0.0005 Å
• α: 90°
• β: 100.356 ± 0.002°
• γ: 90°
• Cell volume: 1217.54 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No