Information card for entry 2201315

Structure parameters

• Common name: Pyrazine dioxide
• Chemical name: Pyrazine N,N'-dioxide
• Formula: C4 H4 N2 O2
• Calculated formula: C4 H4 N2 O2
• SMILES: c1n(ccn(c1)=O)=O
• Title of publication: Pyrazine <i>N,N</i>'-dioxide
• Authors of publication: Näther, Christian; Kowallik, Petra; Jeß, Inke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1253 - o1254
• a: 3.7376 ± 0.0006 Å
• b: 11.0011 ± 0.0018 Å
• c: 5.7184 ± 0.0009 Å
• α: 90°
• β: 96.778 ± 0.019°
• γ: 90°
• Cell volume: 233.48 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0501
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes