Information card for entry 2018382

Structure parameters

• Chemical name: bis(3-hydroxypyridinium) terephthalate
• Formula: C18 H16 N2 O6
• Calculated formula: C18 H16 N2 O6
• SMILES: c1c(ccc[nH+]1)O.O=C(c1ccc(C(=O)[O-])cc1)[O-].c1c(ccc[nH+]1)O
• Title of publication: 4-Pyridone‒terephthalic acid‒water (2/1/2) and bis(3-hydroxypyridinium) terephthalate
• Authors of publication: Staun, Selena L.; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o84 - o87
• a: 4.9245 ± 0.0004 Å
• b: 15.7128 ± 0.0014 Å
• c: 10.3256 ± 0.0009 Å
• α: 90°
• β: 98.386 ± 0.005°
• γ: 90°
• Cell volume: 790.43 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes