Information card for entry 4124272

Structure parameters

• Formula: C3 H7 N9 O2
• Calculated formula: C3 H7 N9 O2
• SMILES: n1onc(N)c1c1nnnn1[O-].[NH3+]N
• 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: 6.6282 ± 0.0001 Å
• b: 9.0232 ± 0.0002 Å
• c: 13.2843 ± 0.0002 Å
• α: 90°
• β: 99.631 ± 0.001°
• γ: 90°
• Cell volume: 783.3 ± 0.02 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: 0.0397
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No