Information card for entry 2230888

Structure parameters

• Chemical name: Benzene-1,3,5-tricarboxylic acid‒5-(pyridin-1-ium-3-yl)-5<i>H</i>-1,2,3,4-tetrazol-5-ide (1/1)
• Formula: C15 H11 N5 O6
• Calculated formula: C15 H11 N5 O6
• SMILES: c1(c[nH+]ccc1)c1n[n-]nn1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O
• Title of publication: Benzene-1,3,5-tricarboxylic acid‒5-(pyridin-1-ium-3-yl)-5<i>H</i>-1,2,3,4-tetrazol-5-ide (1/1)
• Authors of publication: Meng, Gao-Xiang; Ding, Hao; Feng, Ya-Min; Zhu, Jian-Hui; Yang, He-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1620
• a: 7.6596 ± 0.0008 Å
• b: 8.7374 ± 0.0009 Å
• c: 11.3931 ± 0.0011 Å
• α: 94.336 ± 0.002°
• β: 95.584 ± 0.001°
• γ: 98.465 ± 0.002°
• Cell volume: 747.46 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0776
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes