Information card for entry 7064232

Structure parameters

• Formula: C6 H8 F3 N9 O5
• Calculated formula: C6 H8 F3 N9 O5
• Title of publication: Energetic triazolotriazines with trifluoromethyl, dinitromethyl and nitroamino groups: synthesis, structure and properties
• Authors of publication: Xie, Hugen; Shi, Haichuan; Liu, Chang; Zhong, Mei; Li, Haoran; Du, Niying; Lai, Junfu; Zou, Qianzai; Huang, Ming; Yang, Haijun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2817 - 2824
• a: 9.0942 ± 0.0014 Å
• b: 13.4468 ± 0.0018 Å
• c: 10.1321 ± 0.0015 Å
• α: 90°
• β: 92.162 ± 0.006°
• γ: 90°
• Cell volume: 1238.2 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No