Information card for entry 2233168

Structure parameters

• Chemical name: 2-Amino-5-chloropyrimidin-1-ium hydrogen maleate
• Formula: C8 H8 Cl N3 O4
• Calculated formula: C8 H8 Cl N3 O4
• SMILES: Clc1cnc([nH+]c1)N.OC(=O)/C=C\C(=O)[O-]
• Title of publication: 2-Amino-5-chloropyrimidin-1-ium hydrogen maleate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Rajakannan, Venkatachalam
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o108
• a: 9.3974 ± 0.0006 Å
• b: 5.5167 ± 0.0004 Å
• c: 20.0654 ± 0.0013 Å
• α: 90°
• β: 95.264 ± 0.001°
• γ: 90°
• Cell volume: 1035.86 ± 0.12 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: 0.0498
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes