Information card for entry 7064230

Structure parameters

• Formula: C13 H14 Cl F4 N11 O6
• Calculated formula: C13 H14 Cl F4 N11 O6
• 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: 11.0309 ± 0.0003 Å
• b: 7.8291 ± 0.0002 Å
• c: 23.1989 ± 0.0006 Å
• α: 90°
• β: 92.104 ± 0.001°
• γ: 90°
• Cell volume: 2002.15 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No