Information card for entry 2204720

Structure parameters

• Chemical name: 2-Amino-4-(2,5-dichlorophenyl)-5-(1H-1,2,4-triazol-1-yl)-1,3-thiazole
• Formula: C11 H7 Cl2 N5 S
• Calculated formula: C11 H7 Cl2 N5 S
• SMILES: s1c(n2ncnc2)c(nc1N)c1cc(Cl)ccc1Cl
• Title of publication: 2-Amino-4-(2,5-dichlorophenyl)-5-(1<i>H</i>-1,2,4-triazol-1-yl)-1,3-thiazole
• Authors of publication: Shao, ling; Jin, Zhong; Liu, Jian-Bing; Zhou, Xin; Zhang, Qing; Hu, Yan; Fang, Jian-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2517 - o2519
• a: 7.842 ± 0.002 Å
• b: 11.324 ± 0.003 Å
• c: 14.84 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes