Information card for entry 4507721

Structure parameters

• Formula: C8 H9 N3 O5
• Calculated formula: C8 H9 N3 O5
• SMILES: O=C(c1nccnc1)N.O=C(O)CC(=O)O
• Title of publication: Pharmaceutical Co-Crystals of Pyrazinecarboxamide (PZA) with Various Carboxylic Acids: Crystallography, Hirshfeld Surfaces, and Dissolution Study
• Authors of publication: Luo, Yang-Hui; Sun, Bai-Wang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 2098
• a: 10.947 ± 0.002 Å
• b: 8.365 ± 0.0017 Å
• c: 22.229 ± 0.004 Å
• α: 90°
• β: 91.05 ± 0.03°
• γ: 90°
• Cell volume: 2035.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No