Information card for entry 4124271

Structure parameters

• Formula: C3 H6 N8 O3
• Calculated formula: C3 H6 N8 O3
• SMILES: n1onc(N)c1c1nnnn1[O-].[NH3+]O
• Title of publication: Enforced Layer-by-layer Stacking of Energetic Salts towards High-performance Insensitive Energetic Materials.
• Authors of publication: Zhang, Jiaheng; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150814061208001
• a: 6.7317 ± 0.0015 Å
• b: 17.461 ± 0.004 Å
• c: 6.6634 ± 0.0015 Å
• α: 90°
• β: 109.764 ± 0.005°
• γ: 90°
• Cell volume: 737.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No