Information card for entry 7241099

Structure parameters

• Formula: C14 H16 N4 O5
• Calculated formula: C14 H16 N4 O5
• SMILES: O=C(N)c1cnccc1.O=C(N)c1cnccc1.OC(=O)CO
• 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: 14.4343 ± 0.0012 Å
• b: 12.339 ± 0.0012 Å
• c: 16.3675 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2915.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No