Information card for entry 2234326

Structure parameters

• Chemical name: (<i>Z</i>)-1-(2,4-Difluorophenyl)-3-(4-fluorophenyl)-2-(1<i>H</i>-1,2,4- triazol-1-yl)prop-2-en-1-one
• Formula: C17 H10 F3 N3 O
• Calculated formula: C17 H10 F3 N3 O
• SMILES: Fc1cc(F)c(cc1)C(=O)/C(=C/c1ccc(F)cc1)n1ncnc1
• Title of publication: (<i>Z</i>)-1-(2,4-Difluorophenyl)-3-(4-fluorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Yin, Ben-Tao; Lv, Jing-Song; Wang, Yan; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1197
• a: 11.735 ± 0.006 Å
• b: 7.698 ± 0.004 Å
• c: 17.065 ± 0.007 Å
• α: 90°
• β: 110.45 ± 0.03°
• γ: 90°
• Cell volume: 1444.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes