Information card for entry 7246153

Structure parameters

• Formula: C9 H10 Cl2 F2 N8
• Calculated formula: C9 H10 Cl2 F2 N8
• SMILES: c1(Cl)nnc(n1n1c(Cl)nnc1N1CC(C1)(F)F)N(C)C
• 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: 7.6743 ± 0.0013 Å
• b: 8.169 ± 0.0014 Å
• c: 11.2815 ± 0.0019 Å
• α: 92.753 ± 0.004°
• β: 93.733 ± 0.004°
• γ: 93.499 ± 0.004°
• Cell volume: 703.5 ± 0.2 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: 0.0571
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No