Information card for entry 4133314

Structure parameters

• Formula: C3 H10 N12 O5
• Calculated formula: C3 H10 N12 O5
• SMILES: O=N([O-])=Nc1nnc2nnc(N=N([O-])=O)nn12.[NH4+].[NH4+].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: 8.289 ± 0.0004 Å
• b: 12.021 ± 0.0005 Å
• c: 12.4452 ± 0.0006 Å
• α: 64.042 ± 0.002°
• β: 84.743 ± 0.003°
• γ: 81.763 ± 0.003°
• Cell volume: 1102.88 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No