Information card for entry 2207809

Structure parameters

• Chemical name: 2-(1H-Benzotriazol-1-yl)-1-(2,5-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(Cl)cc1C(=O)C(n1nnc2c1cccc2)n1ncnc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2,5-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
• Authors of publication: Jun Wan; Shu-Sheng Zhang; Xue-Mei Li; Chun-Li Li; Ping-Kai Ouyang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o356 - o357
• a: 7.6217 ± 0.0006 Å
• b: 8.6107 ± 0.0008 Å
• c: 25.5989 ± 0.0019 Å
• α: 90°
• β: 107.322 ± 0.002°
• γ: 90°
• Cell volume: 1603.8 ± 0.2 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: 0.0978
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes