Information card for entry 4120033

Structure parameters

• Common name: Hx2-DNBTO
• Chemical name: dihydroxylammonium 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate
• Formula: C4 H8 N10 O8
• Calculated formula: C4 H8 N10 O8
• SMILES: N(=O)(=O)c1nn(c(c2n(nc(n2)N(=O)=O)[O-])n1)[O-].O[NH3+].[NH3+]O
• Title of publication: A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides
• Authors of publication: Alexander A. Dippold; Thomas M. Klapötke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9931 - 9938
• a: 7.3072 ± 0.0009 Å
• b: 5.243 ± 0.0008 Å
• c: 14.403 ± 0.002 Å
• α: 90°
• β: 91.498 ± 0.013°
• γ: 90°
• Cell volume: 551.61 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0471
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No