Information card for entry 2224535

Structure parameters

• Common name: 2-methylpyrazine 1,4-dioxide
• Chemical name: 2-Methylpyrazine 1,4-dioxide
• Formula: C5 H6 N2 O2
• Calculated formula: C5 H6 N2 O2
• SMILES: O=n1ccn(=O)cc1C
• Title of publication: 2-Methylpyrazine 1,4-dioxide
• Authors of publication: Gratton, Jessica L.; Knaust, Jacqueline M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3040
• a: 6.3953 ± 0.0009 Å
• b: 12.2472 ± 0.0018 Å
• c: 13.6613 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1070 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes