Information card for entry 7060098

Structure parameters

• Formula: C3 H5 N7
• Calculated formula: C3 H5 N7
• SMILES: [nH]1nc(n2nc(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: 10.5503 ± 0.0004 Å
• b: 3.56337 ± 0.00011 Å
• c: 14.313 ± 0.0005 Å
• α: 90°
• β: 103.468 ± 0.004°
• γ: 90°
• Cell volume: 523.29 ± 0.03 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 3
• 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: 0.0348
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No