Information card for entry 7062914

Structure parameters

• Chemical name: 6-nitroamino-3-nitroimino-8-oxo-7,8-dihydro-[1,2,4]triazolo[3,4-f][1,2,4]triazine
• Formula: C4 H3 N9 O5
• Calculated formula: C4 H3 N9 O5
• SMILES: O=N(=O)NC1NC(=O)C2N(N=1)/C(NN=2)=N/N(=O)=O
• 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: 8.078 ± 0.006 Å
• b: 6.215 ± 0.005 Å
• c: 8.92 ± 0.007 Å
• α: 90°
• β: 102.188 ± 0.01°
• γ: 90°
• Cell volume: 437.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No