Information card for entry 4133313

Structure parameters

• Formula: C3 H2 N8 O2
• Calculated formula: C3 H2 N8 O2
• SMILES: O=N(=O)Nc1nnc2nncn2n1
• 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: 10.3002 ± 0.0005 Å
• b: 5.9834 ± 0.0003 Å
• c: 11.2693 ± 0.0006 Å
• α: 90°
• β: 90.942 ± 0.002°
• γ: 90°
• Cell volume: 694.44 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No