Information card for entry 2008366

Structure parameters

• Chemical name: 2-Aminopyrimidine-Fumaric Acid (1:2) co-crystal
• Formula: C8 H9 N3 O4
• Calculated formula: C8 H9 N3 O4
• SMILES: c1(N)[nH+]cccn1.C(=O)(/C=C/C(=O)O)O.[O-]C(=O)/C=C/C(=O)[O-].c1(N)[nH+]cccn1
• Title of publication: 2-Aminopyrimidine–fumaric acid cocrystal
• Authors of publication: Shyamaprosad Goswami; Ajit Kumar Mahapatra; Gur Dayal Nigam; Kandasamy Chinnakali; Hoong-Kun Fun; Ibrahim Abdul Razak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 583 - 585
• a: 3.7946 ± 0.0002 Å
• b: 19.1766 ± 0.0007 Å
• c: 13.0641 ± 0.0006 Å
• α: 90°
• β: 96.893 ± 0.001°
• γ: 90°
• Cell volume: 943.77 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.103
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No