Information card for entry 2241178

Structure parameters

• Chemical name: Benzene-1,3,5-tricarboxylic acid‒4-pyridone (1/3)
• Formula: C24 H21 N3 O9
• Calculated formula: C24 H21 N3 O9
• SMILES: O=c1cc[nH]cc1.O=c1cc[nH]cc1.O=c1cc[nH]cc1.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O
• Title of publication: Crystal structure of benzene-1,3,5-tricarboxylic acid‒4-pyridone (1/3)
• Authors of publication: Staun, Selena L.; Oliver, Allen G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1283 - 1286
• a: 12.699 ± 0.003 Å
• b: 26.498 ± 0.006 Å
• c: 6.6591 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2240.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes