Information card for entry 2019898

Structure parameters

• Chemical name: Pyrimidin-2-amine‒glutaric acid (1/1)
• Formula: C9 H13 N3 O4
• Calculated formula: C9 H13 N3 O4
• SMILES: OC(=O)CCCC(=O)O.Nc1ncccn1
• Title of publication: Three cocrystals and a cocrystal salt of pyrimidin-2-amine and glutaric acid
• Authors of publication: Odiase, Isaac; Nicholson, Catherine E.; Ahmad, Ruksanna; Cooper, Jerry; Yufit, Dmitry S.; Cooper, Sharon J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• a: 6.0184 ± 0.0004 Å
• b: 7.4714 ± 0.0005 Å
• c: 12.0911 ± 0.0007 Å
• α: 84.371 ± 0.001°
• β: 89.906 ± 0.001°
• γ: 76.094 ± 0.002°
• Cell volume: 525.07 ± 0.06 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes