Information card for entry 4120036

Structure parameters

• Common name: (G)2-DNBTO
• Chemical name: diguanidinium 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate
• Formula: C6 H12 N14 O6
• Calculated formula: C6 H12 N14 O6
• SMILES: c1(nc(c2n(nc(n2)N(=O)=O)[O-])n(n1)[O-])N(=O)=O.[NH2+]=C(N)N.C(=[NH2+])(N)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: 3.5347 ± 0.0012 Å
• b: 21.663 ± 0.005 Å
• c: 9.173 ± 0.003 Å
• α: 90°
• β: 95.64 ± 0.03°
• γ: 90°
• Cell volume: 699 ± 0.4 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: 0.1288
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No