Information card for entry 4133311

Structure parameters

• Formula: C3 H5 N9 O3
• Calculated formula: C3 H5 N9 O3
• SMILES: n1c(N=N([O-])=O)nnc2nncn12.[NH3+]O
• Title of publication: Conjugated Energetic Salts Based on Fused Rings: Insensitive and Highly Dense Materials.
• Authors of publication: Hu, Lu; Yin, Ping; Zhao, Gang; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Gao, Haixiang; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 44
• Pages of publication: 15001 - 15007
• a: 7.1275 ± 0.0002 Å
• b: 13.5886 ± 0.0004 Å
• c: 8.1305 ± 0.0002 Å
• α: 90°
• β: 97.048 ± 0.001°
• γ: 90°
• Cell volume: 781.51 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No