Information card for entry 2021505

Structure parameters

• Common name: β-Alanine‒<i>DL</i>-tartaric acid (1/1)
• Chemical name: β-Alaninium <i>DL</i>-tartarate
• Formula: C7 H13 N O8
• Calculated formula: C7 H13 N O8
• SMILES: O[C@@H](C(=O)O)[C@@H](O)C(=O)O.O=C([O-])CC[NH3+].O[C@H](C(=O)O)[C@H](O)C(=O)O.O=C([O-])CC[NH3+]
• Title of publication: Concomitant cocrystal and salt: no interconversion in the solid state
• Authors of publication: Losev, Evgeniy A.; Boldyreva, Elena
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 3
• a: 4.8531 ± 0.0003 Å
• b: 9.4182 ± 0.0004 Å
• c: 21.7022 ± 0.0012 Å
• α: 90°
• β: 103.155 ± 0.006°
• γ: 90°
• Cell volume: 965.92 ± 0.09 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.0636
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes