Information card for entry 7056912

Structure parameters

• Formula: C6 H6 N12 O14
• Calculated formula: C6 H6 N12 O14
• SMILES: c1(nc(C(N(=O)=O)(N(=O)=O)N(=O)=O)n[nH]1)c1nc(C(N(=O)=O)(N(=O)=O)N(=O)=O)n[nH]1.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: 11.8413 ± 0.0013 Å
• b: 10.444 ± 0.0011 Å
• c: 13.822 ± 0.0014 Å
• α: 90°
• β: 91.458 ± 0.002°
• γ: 90°
• Cell volume: 1708.8 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No