Information card for entry 2235178

Structure parameters

• Chemical name: 4-(1<i>H</i>-Pyrazol-3-yl)pyridine‒terephthalic acid‒water (2/1/2)
• Formula: C24 H24 N6 O6
• Calculated formula: C24 H24 N6 O6
• SMILES: c1(cc[nH]n1)c1ccncc1.c1(C(=O)O)ccc(cc1)C(=O)O.O.c1(cc[nH]n1)c1ccncc1.O
• Title of publication: 4-(1<i>H</i>-Pyrazol-3-yl)pyridine‒terephthalic acid‒water (2/1/2)
• Authors of publication: Tan, Zheng-De; Tan, Feng-Jiao; Tan, Bo; Zhang, Cheng-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1942
• a: 6.8364 ± 0.0014 Å
• b: 9.5308 ± 0.0019 Å
• c: 10.131 ± 0.002 Å
• α: 67.52 ± 0.03°
• β: 71.22 ± 0.03°
• γ: 78.1 ± 0.03°
• Cell volume: 574.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1155
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes