Information card for entry 2233323

Structure parameters

• Chemical name: Benzene-1,3,5-tricarboxylic acid‒5-(4-pyridyl)pyrimidine (1/1)
• Formula: C18 H13 N3 O6
• Calculated formula: C18 H13 N3 O6
• SMILES: C(=O)(c1cc(cc(c1)C(=O)O)C(=O)O)O.c1cc(ccn1)c1cncnc1
• Title of publication: Benzene-1,3,5-tricarboxylic acid‒5-(4-pyridyl)pyrimidine (1/1)
• Authors of publication: Jiang, Yan-Ke; Hou, Gui-Ge
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o6
• a: 8.3532 ± 0.0019 Å
• b: 14.865 ± 0.003 Å
• c: 13.066 ± 0.003 Å
• α: 90°
• β: 98.325 ± 0.004°
• γ: 90°
• Cell volume: 1605.3 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0826
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes