Information card for entry 7056913

Structure parameters

• Formula: C3 N8 O6
• Calculated formula: C3 N8 O6
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)c1nc(nn1)=N#N
• Title of publication: Formation of trinitromethyl functionalized 1,2,4-triazole-based energetic ionic salts and a zwitterionic salt directed by an intermolecular and intramolecular metathesis strategy
• Authors of publication: Ma, Qing; Gu, Hao; Huang, Jinglun; Nie, Fude; Fan, Guijuan; Liao, Longyu; Yang, Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 2376
• a: 7.7188 ± 0.001 Å
• b: 16.867 ± 0.002 Å
• c: 6.4384 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 838.23 ± 0.18 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No