Information card for entry 2207388

Structure parameters

• Chemical name: 2-(1H-Benzotriazol-1-yl)-1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone cyclohexane hemisolvate
• Formula: C19 H18 N6 O
• Calculated formula: C19 H18 N6 O
• SMILES: C1CCCCC1.O=C(C(n1nnc2c1cccc2)n1ncnc1)c1ccccc1
• Title of publication: 2-(1<i>H</i>-Benzotriazol-1-yl)-1-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone cyclohexane hemisolvate
• Authors of publication: Jun Wan; Chun-Li Li; Xue-Mei Li; Liang-Zhong Xu; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3903 - o3904
• a: 8.9187 ± 0.0012 Å
• b: 8.3101 ± 0.0011 Å
• c: 25.367 ± 0.003 Å
• α: 90°
• β: 108.718 ± 0.004°
• γ: 90°
• Cell volume: 1780.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes