Information card for entry 2211234

Structure parameters

• Chemical name: 1-(2,5-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone oxime
• Formula: C10 H8 Cl2 N4 O
• Calculated formula: C10 H8 Cl2 N4 O
• SMILES: Clc1cc(C(=NO)Cn2ncnc2)c(Cl)cc1
• Title of publication: 1-(2,5-Dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone oxime
• Authors of publication: Wei Wang; Hao Luo; Sai Bi; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4860 - o4861
• a: 15.106 ± 0.003 Å
• b: 9.1538 ± 0.0016 Å
• c: 8.755 ± 0.0016 Å
• α: 90°
• β: 101.673 ± 0.003°
• γ: 90°
• Cell volume: 1185.6 ± 0.4 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: 0.0658
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes