Information card for entry 7062915

Structure parameters

• Chemical name: Diammonium 6-nitroamino-3-nitroimino-8-oxo-7,8-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazine
• Formula: C4 H11 N11 O6
• Calculated formula: C4 H11 N11 O6
• SMILES: O=c1[nH]c(nn2c1nnc2N=N([O-])=O)N=N([O-])=O.O.[NH4+].[NH4+]
• Title of publication: Towards improved comprehensive energetic properties by skeleton modification
• Authors of publication: Li, Jingwen; Zhang, Xun; Wang, Yaxi; Su, Dongshuai; Pang, Siping; He, Chunlin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 3
• Pages of publication: 1067 - 1070
• a: 8.1297 ± 0.001 Å
• b: 8.7667 ± 0.0011 Å
• c: 16.667 ± 0.002 Å
• α: 89.131 ± 0.004°
• β: 87.895 ± 0.004°
• γ: 75.168 ± 0.004°
• Cell volume: 1147.5 ± 0.2 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.1423
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No