Information card for entry 7241102

Structure parameters

• Formula: C4 H11 N O6
• Calculated formula: C4 H11 N O6
• SMILES: OC(=O)CO.O=C([O-])CO.[NH4+]
• Title of publication: Recurrent motifs in pharmaceutical cocrystals involving Glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations
• Authors of publication: Alvarez-Lorenzo, Carmen; Castineiras, Alfonso; Frontera, Antonio; Garcia-Santos, Isabel; González-Pérez, Josefa Maria; Niclos-Gutierrez, Juan; Rodríguez-González, Iria; Vilchez, Esther; Zaręba, Jan Kazimierz
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 3.8177 ± 0.0001 Å
• b: 18.7165 ± 0.0007 Å
• c: 10.7428 ± 0.0004 Å
• α: 90°
• β: 109.012 ± 0.002°
• γ: 90°
• Cell volume: 725.74 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No