Information card for entry 2214037

Structure parameters

• Chemical name: 2,6-ditriazol-4-ylpyridine–benzene-1,2,4,5-tetracarboxylic acid (2/1)
• Formula: C28 H20 N14 O8
• Calculated formula: C28 H20 N14 O8
• SMILES: c1cc(nc(c1)n1cnnc1)n1cnnc1.c1cc(nc(c1)n1cnnc1)n1cnnc1.OC(=O)c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O
• Title of publication: The 2:1 cocrystal of 2,6-ditriazol-4-ylpyridine and benzene-1,2,4,5-tetracarboxylic acid
• Authors of publication: Wei Li; Min Shao; Hong-Jiang Liu; Ming-Xing Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3224 - o3224
• a: 9.0972 ± 0.0012 Å
• b: 15.799 ± 0.002 Å
• c: 10.0741 ± 0.0013 Å
• α: 90°
• β: 100.523 ± 0.002°
• γ: 90°
• Cell volume: 1423.6 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes