Information card for entry 7246154

Structure parameters

• Formula: C10 H8 Cl2 F4 N8
• Calculated formula: C10 H8 Cl2 F4 N8
• SMILES: c1(Cl)n(c(nn1)N1CC(C1)(F)F)n1c(Cl)nnc1N1CC(C1)(F)F
• Title of publication: Synthesis and characterization of potential polycyclic energetic materials using bicyclic triazole and azetidine structures as building blocks
• Authors of publication: Yang, Xin-bo; Jia, Chen-hui; Miao, Xiang-yan; Li, Yu-chuan; Pang, Si-ping
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 2600 - 2610
• a: 7.8331 ± 0.0001 Å
• b: 8.6308 ± 0.0001 Å
• c: 11.2924 ± 0.0001 Å
• α: 100.654 ± 0.001°
• β: 94.011 ± 0.001°
• γ: 94.851 ± 0.001°
• Cell volume: 744.725 ± 0.015 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1784
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No