Information card for entry 2209707

Structure parameters

• Chemical name: 4-Amino-1,2,4-triazol-3,5-di-3-benzoic acid
• Formula: C16 H12 N4 O4
• Calculated formula: C16 H12 N4 O4
• SMILES: n1nc(n(N)c1c1cccc(C(=O)O)c1)c1cccc(C(=O)O)c1
• Title of publication: 3,3'-(4-Amino-4<i>H</i>-1,2,4-triazole-3,5-diyl)dibenzoic acid
• Authors of publication: Wang, Peng; Ma, Jian Ping; Huang, Ru-Qi; Dong, Yu-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2791 - o2792
• a: 36.92 ± 0.01 Å
• b: 7.466 ± 0.002 Å
• c: 10.868 ± 0.003 Å
• α: 90°
• β: 104.038 ± 0.004°
• γ: 90°
• Cell volume: 2906.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes