Information card for entry 2200550

Structure parameters

• Common name: 2,6-diamino-3,5-dinitro-1,4-pyrazine
• Chemical name: 2,6-diamino-3,5-dinitro-1,4-pyrazine
• Formula: C4 H4 N6 O4
• Calculated formula: C4 H4 N6 O4
• SMILES: n1c(N)c(N(=O)=O)nc(N(=O)=O)c1N
• Title of publication: 2,6-Diamino-3,5-dinitropyrazine
• 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: 8
• Pages of publication: o738 - o740
• a: 9.0136 ± 0.0018 Å
• b: 12.96 ± 0.006 Å
• c: 6.3936 ± 0.0013 Å
• α: 90°
• β: 100.77 ± 0.03°
• γ: 90°
• Cell volume: 733.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes