Information card for entry 2224536

Structure parameters

• Chemical name: 2,5-Dimethylpyrazine 1,4-dioxide
• Formula: C6 H8 N2 O2
• Calculated formula: C6 H8 N2 O2
• SMILES: O=n1c(C)cn(c(C)c1)=O
• Title of publication: 2,5-Dimethylpyrazine 1,4-dioxide
• Authors of publication: Brown, III, Carlton J.; Knaust, Jacqueline M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3052
• a: 3.9971 ± 0.0008 Å
• b: 8.9176 ± 0.0017 Å
• c: 8.9249 ± 0.0017 Å
• α: 90°
• β: 102.205 ± 0.003°
• γ: 90°
• Cell volume: 310.93 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes