Information card for entry 7203098

Structure parameters

• Common name: Pyrazine-N,N'-dioxide
• Chemical name: Pyrazine-N,N'-dioxide
• Formula: C4 H4 N2 O2
• Calculated formula: C4 H4 N2 O2
• SMILES: n1(=O)ccn(cc1)=O
• Title of publication: High Z′ polymorphs have shorter C‒H⋯O interactions and O‒H⋯O hydrogen bonds
• Authors of publication: Babu, N. Jagadeesh; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 980
• a: 3.7239 ± 0.0013 Å
• b: 11.01 ± 0.004 Å
• c: 5.683 ± 0.002 Å
• α: 90°
• β: 96.237 ± 0.005°
• γ: 90°
• Cell volume: 231.62 ± 0.14 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: 0.0651
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No