Information card for entry 7237655

Structure parameters

• Formula: C3 H5 N9 O3
• Calculated formula: C3 H5 N9 O3
• Title of publication: Multipurpose [1,2,4]triazolo[4,3-b][1,2,4,5] tetrazine-based energetic materials
• Authors of publication: Liu, Yingle; Zhao, Gang; Tang, Yongxing; Zhang, Jichuan; Hu, Lu; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 13
• Pages of publication: 7875
• a: 16.224 ± 0.002 Å
• b: 5.5034 ± 0.0007 Å
• c: 10.7701 ± 0.0013 Å
• α: 90°
• β: 125.781 ± 0.003°
• γ: 90°
• Cell volume: 780.13 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No