Information card for entry 4120039

Structure parameters

• Common name: (TAG)2-DNBTO
• Chemical name: di(triaminoguanidinium) 3,3-dinitro-5,5-bis-1,2,4-triazole-1,1-diolate
• Formula: C12 H40 N40 O14
• Calculated formula: C12 H40 N40 O14
• 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: 26.168 ± 0.005 Å
• b: 3.542 ± 0.0007 Å
• c: 21.18 ± 0.004 Å
• α: 90°
• β: 108.7 ± 0.03°
• γ: 90°
• Cell volume: 1859.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No