Information card for entry 2207725

Structure parameters

• Common name: pyrazinic acid
• Chemical name: pyrazine-2-carboxylic acid
• Formula: C5 H4 N2 O2
• Calculated formula: C5 H4 N2 O2
• SMILES: OC(=O)c1nccnc1
• Title of publication: A monoclinic polymorph of pyrazinic acid
• Authors of publication: Shi, Xue-Fang; Wu, Li; Xing, Zhi-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o15 - o17
• a: 3.7249 ± 0.0014 Å
• b: 11.281 ± 0.004 Å
• c: 6.298 ± 0.002 Å
• α: 90°
• β: 91.936 ± 0.007°
• γ: 90°
• Cell volume: 264.49 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes