Information card for entry 7237654

Structure parameters

• Formula: C3 H4 N12 O3
• Calculated formula: C3 H4 N12 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: 7.7496 ± 0.0012 Å
• b: 4.9302 ± 0.0008 Å
• c: 12.611 ± 0.002 Å
• α: 90°
• β: 98.872 ± 0.005°
• γ: 90°
• Cell volume: 476.06 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No