Information card for entry 2235720

Structure parameters

• Chemical name: 2,2'-Sulfonyldipyrazine 4-oxide
• Formula: C8 H6 N4 O3 S
• Calculated formula: C8 H6 N4 O3 S
• SMILES: S(=O)(=O)(c1nccn(=O)c1)c1nccnc1
• Title of publication: 2,2'-Sulfonyldipyrazine 4-oxide
• Authors of publication: Li, Ai-Min; Zhang, Ya; Wang, Zhi-Wei; Wan, Chong-Qing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2285
• a: 7.686 ± 0.0016 Å
• b: 15.841 ± 0.003 Å
• c: 9.0624 ± 0.0014 Å
• α: 90°
• β: 117.813 ± 0.013°
• γ: 90°
• Cell volume: 975.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes