Information card for entry 2022252

Structure parameters

• Chemical name: Methylenebis(5-amino-1,2,4-triazol-4-ium) dinitrate
• Formula: C5 H10 N10 O6
• Calculated formula: C5 H10 N10 O6
• SMILES: Nc1[nH]nc(Cc2n[nH]c([nH+]2)N)[nH+]1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Crystal structure, thermal properties and detonation characterization of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane dinitrate
• Authors of publication: Li, Hongya; Yan, Biao; Ma, Haixia; Ma, Xiangrong; Sun, Zhiyong; Ma, Yajun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 965 - 971
• a: 7.7416 ± 0.0016 Å
• b: 8.9487 ± 0.0018 Å
• c: 17.168 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1189.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes