Information card for entry 2217371

Structure parameters

• Chemical name: 2-Anilino-4,6-dimethylpyrimidinium chloroacetate
• Formula: C14 H16 Cl N3 O2
• Calculated formula: C14 H16 Cl N3 O2
• SMILES: ClCC(=O)[O-].[nH+]1c(nc(cc1C)C)Nc1ccccc1
• Title of publication: 2-Anilino-4,6-dimethylpyrimidinium chloroacetate
• Authors of publication: Jia-cheng Li; Xue-qing Qiu; Yu-hong Feng; Qiang Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o318 - o318
• a: 19.604 ± 0.004 Å
• b: 19.604 ± 0.004 Å
• c: 7.542 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2898.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes