Information card for entry 7236061

Structure parameters

• Chemical name: 7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole-3,6,7-triamine
• Formula: C3 H6 N8
• Calculated formula: C3 H6 N8
• 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: 6.2275 ± 0.0011 Å
• b: 7.017 ± 0.0012 Å
• c: 7.951 ± 0.0013 Å
• α: 75.693 ± 0.002°
• β: 69.567 ± 0.002°
• γ: 64.206 ± 0.002°
• Cell volume: 291.27 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No