Information card for entry 7060097

Structure parameters

• Formula: C6 H8 N12 O7
• Calculated formula: C6 H8 N12 O7
• SMILES: O=N(=O)c1[n-]nc(N(=O)=O)c1N(=O)=O.O.[nH]1c(nn2c([nH+]nc12)N)N
• Title of publication: Very thermostable energetic materials based on a fused-triazole: 3,6-diamino-1H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
• Authors of publication: Tang, Yongxing; An, Ziwei; Chinnam, Ajay Kumar; Staples, Richard J.; Shreeve, Jean'ne M.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 85 - 91
• a: 13.6133 ± 0.0004 Å
• b: 4.83877 ± 0.0001 Å
• c: 20.4591 ± 0.0005 Å
• α: 90°
• β: 98.22 ± 0.003°
• γ: 90°
• Cell volume: 1333.83 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No