Information card for entry 2200417

Structure parameters

• Common name: 2,6-diamino-3,5-dinitro-1,4-pyrazine 1-oxide
• Chemical name: 2,6-diamino-3,5-dinitro-1,4-pyrazine-1-oxide
• Formula: C4 H4 N6 O5
• Calculated formula: C4 H4 N6 O5
• SMILES: [n]1(=O)c(N)c(N(=O)=O)nc(N(=O)=O)c1N
• Title of publication: 2,6-Diamino-3,5-dinitro-1,4-pyrazine 1-oxide
• Authors of publication: Gilardi, Richard D.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o657 - o658
• a: 5.7159 ± 0.0008 Å
• b: 15.8498 ± 0.0014 Å
• c: 8.4139 ± 0.0007 Å
• α: 90°
• β: 101.041 ± 0.007°
• γ: 90°
• Cell volume: 748.16 ± 0.14 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes