Information card for entry 7160786

Structure parameters

• Formula: C12 H24 Cl2 N18 O
• Calculated formula: C12 H24 Cl2 N18 O
• Title of publication: Design, synthesis and characterization of a carbonyl-containing high-density pyrazolotriazine-based energetic compound.
• Authors of publication: Sun, Huanyu; Zeng, Zhiwei; Chen, Chunhui; Mai, Xiancheng; Wang, Jia; Huang, Wei; Tang, Yongxing; Liu, Yuji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 42
• Pages of publication: 9652 - 9657
• a: 16.789 ± 0.0002 Å
• b: 10.8347 ± 0.0001 Å
• c: 15.9281 ± 0.0002 Å
• α: 90°
• β: 118.179 ± 0.001°
• γ: 90°
• Cell volume: 2553.97 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.213
• Weighted residual factors for all reflections included in the refinement: 0.2141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No