Information card for entry 2242454

Structure parameters

• Common name: 2-Amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate
• Formula: C13 H14 Cl N3 O3
• Calculated formula: C13 H14 Cl N3 O3
• SMILES: O(C)c1nc([nH+]c(c1)C)N.Clc1ccc(C(=O)[O-])cc1
• Title of publication: Crystal structure, hydrogen bonding and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate
• Authors of publication: Jeevaraj, Muthaiah; Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Thanigaimani, Kaliyaperumal; Balasubramani, Kasthuri
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 656 - 659
• a: 10.1148 ± 0.0008 Å
• b: 11.2236 ± 0.0008 Å
• c: 14.579 ± 0.001 Å
• α: 90°
• β: 120.94 ± 0.005°
• γ: 90°
• Cell volume: 1419.57 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes