Information card for entry 4518904

Structure parameters

• Formula: C5 H4 F3 N7 O3
• Calculated formula: C5 H4 F3 N7 O3
• Title of publication: High Thermal Stability and Insensitive Fused Triazole-Triazine Trifluoromethyl-Containing Explosives (TFX)
• Authors of publication: Yan, Zhengfeng; Lu, Tingting; Liu, Yajing; Liu, Weixiao; Zhao, Baodong; Wang, Yinglei; Ge, Zhongxue
• Journal of publication: ACS Omega
• Year of publication: 2021
• a: 5.2854 ± 0.0014 Å
• b: 12.56 ± 0.003 Å
• c: 14.308 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 949.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0741
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No