Information card for entry 7200237

Structure parameters

• Formula: C21 H20 N6 O8
• Calculated formula: C21 H20 N6 O8
• SMILES: O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.O.O.n1ccc(cc1)c1nnc(n1N)c1ccncc1
• Title of publication: Co-crystallization of a versatile building block 4-amino- 3,5-bis(4-pyridyl)-1,2,4-triazole with R-isophthalic acids (R = ‒H, ‒NH2, ‒SO3H, and ‒COOH): polymorphism and substituent effect on structural diversity
• Authors of publication: Du, Miao; Jiang, Xiu-Juan; Tan, Xue; Zhang, Zhi-Hui; Cai, Hua
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 3
• Pages of publication: 454
• a: 7.3454 ± 0.0007 Å
• b: 37.522 ± 0.003 Å
• c: 8.5441 ± 0.0008 Å
• α: 90°
• β: 113.35 ± 0.001°
• γ: 90°
• Cell volume: 2162 ± 0.3 ų
• Cell temperature: 294 ± 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: 0.0453
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No