Information card for entry 7058070

Structure parameters

• Formula: C3 H2 N6
• Calculated formula: C3 H2 N6
• Title of publication: Synthesis and properties of insensitive [1,2,4]triazolo[4,3-b]-1,2,4,5-tetrazine explosives
• Authors of publication: Wang, Guilong; Lu, Tian; Fan, Guijuan; Yin, Hongquan; Chen, Fu-Xue
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 4
• Pages of publication: 1663
• a: 5.4334 ± 0.0007 Å
• b: 6.5582 ± 0.0009 Å
• c: 13.8317 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 492.87 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.2426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No