Information card for entry 2206987

Structure parameters

• Chemical name: 2-(1H-Benzotriazol-1-yl))-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1- yl)ethanone
• Formula: C16 H10 Cl2 N6 O
• Calculated formula: C16 H10 Cl2 N6 O
• SMILES: Clc1ccc(c(Cl)c1)C(=O)C(n1nnc2c1cccc2)n1ncnc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• Authors of publication: Jun Wan; Chun-Li Li; Xue-Mei Li; Shu-Sheng Zhang; Ping-Kai Ouyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3232 - o3233
• a: 21.95 ± 0.003 Å
• b: 9.9632 ± 0.0015 Å
• c: 15.538 ± 0.002 Å
• α: 90°
• β: 106.028 ± 0.002°
• γ: 90°
• Cell volume: 3265.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes