Information card for entry 2216220

Structure parameters

• Chemical name: 4-[4-Amino-5-(4-pyridyl)-4H-1,2,4-triazol-3-yl]pyridinium 2,4,5-tricarboxybenzoate
• Formula: C22 H16 N6 O8
• Calculated formula: C22 H16 N6 O8
• SMILES: c1(cc(c(cc1C(=O)O)C(=O)O)C(=O)O)C(=O)[O-].c1cc(ccn1)c1n(c(c2cc[nH+]cc2)nn1)N
• Title of publication: 4-[4-Amino-5-(4-pyridyl)-4<i>H</i>-1,2,4-triazol-3-yl]pyridinium 2,4,5-tricarboxybenzoate
• Authors of publication: Jing-Jing Liu; Ming-Xing Li; Min Shao; Xiang He
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4883 - o4883
• a: 9.669 ± 0.004 Å
• b: 9.892 ± 0.004 Å
• c: 11.557 ± 0.005 Å
• α: 78.62 ± 0.006°
• β: 78.135 ± 0.006°
• γ: 76.979 ± 0.006°
• Cell volume: 1040.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0948
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes