Information card for entry 2233219

Structure parameters

• Chemical name: 5,6-Dimethylpyrazine-2,3-dicarboxylic acid
• Formula: C8 H8 N2 O4
• Calculated formula: C8 H8 N2 O4
• SMILES: OC(=O)c1nc(C)c(nc1C(=O)O)C
• Title of publication: 5,6-Dimethylpyrazine-2,3-dicarboxylic acid
• Authors of publication: Liu, Fu-Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o132
• a: 15.873 ± 0.003 Å
• b: 14.057 ± 0.003 Å
• c: 11.991 ± 0.002 Å
• α: 90°
• β: 109.21 ± 0.03°
• γ: 90°
• Cell volume: 2526.5 ± 1 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: 0.0582
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes