Information card for entry 7237653

Structure parameters

• Formula: C3 H2 N8 O2
• Calculated formula: C3 H2 N8 O2
• 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: 6.934 ± 0.0002 Å
• b: 12.4025 ± 0.0004 Å
• c: 15.5088 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.74 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No