Information card for entry 2217699

Structure parameters

• Chemical name: 2,2'-[1-(2,4,6-Trichlorophenyl)-1H-1,2,4-triazole-3,5-diyl]diphenol
• Formula: C20 H12 Cl3 N3 O2
• Calculated formula: C20 H12 Cl3 N3 O2
• SMILES: Clc1c(n2nc(nc2c2c(cccc2)O)c2c(cccc2)O)c(Cl)cc(Cl)c1
• Title of publication: 2,2'-[1-(2,4,6-Trichlorophenyl)-1<i>H</i>-1,2,4-triazole-3,5-diyl]diphenol
• Authors of publication: Li, Zhong-Shu; Li, Xiu-Bing; Sun, Bai-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o491 - o491
• a: 14.328 ± 0.003 Å
• b: 12.021 ± 0.002 Å
• c: 12.014 ± 0.002 Å
• α: 90°
• β: 104.99 ± 0.03°
• γ: 90°
• Cell volume: 1998.8 ± 0.7 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: 0.0507
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes