Information card for entry 2216756

Structure parameters

• Common name: 2-amino-4,6-dimethyl pyrimidine terephthalic acid
• Chemical name: 2-amino-4,6-dimethylpyrimidine–terephthalic acid (2/1)
• Formula: C20 H24 N6 O4
• Calculated formula: C20 H24 N6 O4
• SMILES: OC(=O)c1ccc(cc1)C(=O)O.Cc1cc(C)nc(n1)N.Cc1cc(C)nc(n1)N
• Title of publication: Hydrogen-bonding patterns in the cocrystal 2-amino-4,6-dimethylpyrimidine–terephthalic acid (2/1)
• Authors of publication: Periasamy Devi; Packianathan Thomas Muthiah
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4822 - o4823
• a: 3.9689 ± 0.0002 Å
• b: 15.1778 ± 0.0008 Å
• c: 16.5995 ± 0.0008 Å
• α: 90°
• β: 95.083 ± 0.003°
• γ: 90°
• Cell volume: 996.01 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes