Information card for entry 4107197

Structure parameters

• Chemical name: 1,2,4-triazole-3,5-diamine (E)-1,2-bis(3-(trinitromethyl)-1H-1,2,4- triazol-5-yl)diazene methanol hydrate
• Formula: C6 H11 N12 O8
• Calculated formula: C6 H11 N12 O8
• Title of publication: Synthesis and Promising Properties of a New Family of High-Density Energetic Salts of 5-Nitro-3-trinitromethyl-1H-1,2,4-triazole and 5,5'-Bis(trinitromethyl)-3,3'-azo-1H-1,2,4-triazole
• Authors of publication: Venugopal Thottempudi; Jean'ne M. Shreeve
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 19982 - 19992
• a: 6.041 ± 0.01 Å
• b: 8.879 ± 0.014 Å
• c: 14.65 ± 0.02 Å
• α: 77.063 ± 0.019°
• β: 79.437 ± 0.019°
• γ: 85.652 ± 0.018°
• Cell volume: 752 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1698
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.2242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No