Information card for entry 7056911

Structure parameters

• Formula: C8 H12 N6 O6
• Calculated formula: C8 H12 N6 O6
• SMILES: c1(n[nH]c(n1)CC(=O)O)c1n[nH]c(CC(=O)O)n1.O.O
• 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: 6.9409 ± 0.0013 Å
• b: 5.1266 ± 0.001 Å
• c: 16.585 ± 0.003 Å
• α: 90°
• β: 98.805 ± 0.003°
• γ: 90°
• Cell volume: 583.19 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No