Information card for entry 2239761

Structure parameters

• Chemical name: 2,6-Diamino-4-chloropyrimidinium 4-carboxybutanoate
• Formula: C9 H13 Cl N4 O4
• Calculated formula: C9 H13 Cl N4 O4
• SMILES: Clc1nc([nH+]c(N)c1)N.O=C([O-])CCCC(=O)O
• Title of publication: 2,6-Diamino-4-chloropyrimidinium 4-carboxybutanoate
• Authors of publication: Edison, Bellarmin; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Khalib, Nuridayanti Che; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o857 - o858
• a: 5.1582 ± 0.0001 Å
• b: 23.2339 ± 0.0005 Å
• c: 9.8858 ± 0.0002 Å
• α: 90°
• β: 94.7949 ± 0.0012°
• γ: 90°
• Cell volume: 1180.62 ± 0.04 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: 0.0594
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes