Information card for entry 2200551

Structure parameters

• Common name: 2,6-diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
• Chemical name: 2,6-diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
• Formula: C6 H10 N6 O5 S
• Calculated formula: C6 H10 N6 O5 S
• SMILES: S(=O)(C)C.n1c(N)c(N(=O)=O)nc(N(=O)=O)c1N
• Title of publication: 2,6-Diamino-3,5-dinitro-1,4-pyrazine dimethyl sulfoxide solvate
• 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: o757 - o759
• a: 5.7817 ± 0.0005 Å
• b: 8.1353 ± 0.0008 Å
• c: 12.027 ± 0.0011 Å
• α: 99.253 ± 0.002°
• β: 94.113 ± 0.002°
• γ: 92.482 ± 0.002°
• Cell volume: 556.04 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes