Information card for entry 4120035

Structure parameters

• Common name: (N2H5)2-DNBTO
• Chemical name: dihydrazinium 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate
• Formula: C4 H10 N12 O6
• Calculated formula: C4 H10 N12 O6
• SMILES: c1(n(nc(n1)N(=O)=O)[O-])c1n(nc(n1)N(=O)=O)[O-].[NH3+]N.[NH3+]N
• 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: 3.7353 ± 0.0008 Å
• b: 8.0154 ± 0.0018 Å
• c: 10.311 ± 0.002 Å
• α: 70.73 ± 0.02°
• β: 89.21 ± 0.017°
• γ: 85.998 ± 0.018°
• Cell volume: 290.69 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No