Information card for entry 2234729

Structure parameters

• Chemical name: (<i>Z</i>)-1,3-Bis(4-chlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en- 1-one
• Formula: C17 H11 Cl2 N3 O
• Calculated formula: C17 H11 Cl2 N3 O
• SMILES: Clc1ccc(cc1)C(=O)/C(=C/c1ccc(Cl)cc1)n1cncn1
• Title of publication: (<i>Z</i>)-1,3-Bis(4-chlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Dai, Ling-Ling; Yin, Ben-Tao; Lv, Jing-Song; Cui, Sheng-Feng; Zhou, Cheng-He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1456
• a: 5.588 ± 0.003 Å
• b: 11.85 ± 0.007 Å
• c: 12.653 ± 0.008 Å
• α: 74.787 ± 0.01°
• β: 88.884 ± 0.009°
• γ: 86.461 ± 0.009°
• Cell volume: 806.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes