Information card for entry 2019899

Structure parameters

• Chemical name: Pyrimidin-2-amine‒glutaric acid (2/1)
• Formula: C13 H18 N6 O4
• Calculated formula: C13 H18 N6 O4
• SMILES: OC(=O)CCCC(=O)O.Nc1ncccn1.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: 10.2625 ± 0.0004 Å
• b: 15.0558 ± 0.0006 Å
• c: 11.1755 ± 0.0004 Å
• α: 90°
• β: 113.032 ± 0.001°
• γ: 90°
• Cell volume: 1589.08 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes