Information card for entry 2203988

Structure parameters

• Chemical name: Pyrazine-2,3-dicarboxylic acid
• Formula: C6 H4 N2 O4
• Calculated formula: C6 H4 N2 O4
• SMILES: c1(c(nccn1)C(=O)O)C(=O)O
• Title of publication: Pyrazine-2,3-dicarboxylic acid
• Authors of publication: Premkumar, Thathan; Govindarajan, Subbiah; Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1305 - o1306
• a: 7.969 ± 0.0016 Å
• b: 11.952 ± 0.002 Å
• c: 14.336 ± 0.003 Å
• α: 90°
• β: 101.69 ± 0.03°
• γ: 90°
• Cell volume: 1337.1 ± 0.5 ų
• Cell temperature: 573 ± 2 K
• Ambient diffraction temperature: 573 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes