Information card for entry 2225965

Structure parameters

• Chemical name: 4-Amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole–benzene-1,2,3- tricarboxylic acid–water (1/1/2)
• Formula: C21 H20 N6 O8
• Calculated formula: C21 H20 N6 O8
• SMILES: OC(=O)c1c(C(=O)O)c(C(=O)O)ccc1.n1c(cccc1)c1nnc(n1N)c1ncccc1.O.O
• Title of publication: 4-Amino-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole–benzene-1,2,3-tricarboxylic acid–water (1/1/2)
• Authors of publication: Jiang, Xiu-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1075 - o1076
• a: 8.4266 ± 0.001 Å
• b: 8.6317 ± 0.001 Å
• c: 15.7318 ± 0.0018 Å
• α: 75.152 ± 0.012°
• β: 77.179 ± 0.012°
• γ: 88.417 ± 0.013°
• Cell volume: 1078 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes