Information card for entry 2205748

Structure parameters

• Chemical name: 2-Amino-5-(2-phenyl-1,2,3-triazol-4-yl)-1,3,4-oxadiazole
• Formula: C10 H8 N6 O
• Calculated formula: C10 H8 N6 O
• SMILES: c1(ccccc1)n1ncc(c2nnc(N)o2)n1
• Title of publication: 2-Amino-5-(2-phenyl-1,2,3-triazol-4-yl)-1,3,4-oxadiazole
• Authors of publication: Fenhua Wang; Zhanglan Qin; Jiangsheng Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1343 - o1344
• a: 13.616 ± 0.002 Å
• b: 5.9421 ± 0.0009 Å
• c: 12.7479 ± 0.0019 Å
• α: 90°
• β: 99.952 ± 0.003°
• γ: 90°
• Cell volume: 1015.9 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes