Information card for entry 7019819

Structure parameters

• Formula: C3 H4 N8 O6
• Calculated formula: C3 H4 N8 O6
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)CNn1nnnc1
• Title of publication: Amination of energetic anions: high-performing energetic materials.
• Authors of publication: Klapötke, Thomas M; Piercey, Davin G.; Stierstorfer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9451 - 9459
• a: 9.9097 ± 0.0005 Å
• b: 7.7761 ± 0.0004 Å
• c: 11.7846 ± 0.0006 Å
• α: 90°
• β: 96.124 ± 0.005°
• γ: 90°
• Cell volume: 902.93 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.051
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No