Information card for entry 2019900

Structure parameters

• Chemical name: Bis(2-aminopyrimidinium) glutarate‒glutaric acid (1/2)
• Formula: C23 H34 N6 O12
• Calculated formula: C23 H34 N6 O12
• SMILES: Nc1nccc[nH+]1.Nc1[nH+]cccn1.OC(=O)CCCC(=O)O.O=C([O-])CCCC(=O)[O-].OC(=O)CCCC(=O)O
• 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: 5.4848 ± 0.0003 Å
• b: 11.1944 ± 0.0005 Å
• c: 22.9123 ± 0.0011 Å
• α: 91.781 ± 0.001°
• β: 92.371 ± 0.001°
• γ: 103.011 ± 0.001°
• Cell volume: 1368.32 ± 0.12 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: 0.0488
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes