Information card for entry 7236062

Structure parameters

• Chemical name: 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-2-ium 3,4,5-trinitropyrazol-1-ide
• Formula: C6 H7 N13 O6
• Calculated formula: C6 H7 N13 O6
• Title of publication: Energetic fused triazoles ‒ a promising C‒N fused heterocyclic cation
• Authors of publication: Yin, Ping; Zhang, Jiaheng; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2015
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 8606
• a: 6.311 ± 0.002 Å
• b: 8.265 ± 0.003 Å
• c: 13.717 ± 0.005 Å
• α: 73.487 ± 0.005°
• β: 80.058 ± 0.004°
• γ: 79.551 ± 0.005°
• Cell volume: 669 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1439
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No