Information card for entry 2018172

Structure parameters

• Common name: Glycinium semi-malonate
• Chemical name: Glycinium semi-malonate
• Formula: C5 H9 N O6
• Calculated formula: C5 H9 N O6
• SMILES: C(=O)(C[NH3+])O.C(=O)(CC(=O)O)[O-]
• Title of publication: Glycinium semi-malonate and a glutaric acid‒glycine cocrystal: new structures with short O—H···O hydrogen bonds
• Authors of publication: Losev, Evgeniy A.; Zakharov, Boris A.; Drebushchak, Tatiana N.; Boldyreva, Elena V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o297 - o300
• a: 10.1431 ± 0.0019 Å
• b: 8.1729 ± 0.0011 Å
• c: 9.26 ± 0.002 Å
• α: 90°
• β: 101.879 ± 0.016°
• γ: 90°
• Cell volume: 751.2 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No