Information card for entry 2200006

Structure parameters

• Chemical name: (Z)-3-(2,6-Dichlorophenyl)-1-(pyridin-3-yl)-2-(1H-1,2,4-triazol-1-yl)prop- 2-en-1-one
• Formula: C16 H10 Cl2 N4 O
• Calculated formula: C16 H10 Cl2 N4 O
• SMILES: Clc1cccc(Cl)c1/C=C(\n1ncnc1)C(=O)c1cnccc1
• Title of publication: (<i>Z</i>)-3-(2,6-Dichlorophenyl)-1-(pyridin-3-yl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)prop-2-en-1-one
• Authors of publication: Liu, Jian-Bing; Dai, Hong; Tao, Wei-Feng; Jin, Zhong; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3599 - o3601
• a: 8.0749 ± 0.0014 Å
• b: 19.795 ± 0.003 Å
• c: 10.1321 ± 0.0017 Å
• α: 90°
• β: 98.28 ± 0.002°
• γ: 90°
• Cell volume: 1602.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes