Information card for entry 7063565

Structure parameters

• Formula: C9 H12 N6 O5 S
• Calculated formula: C9 H12 N6 O5 S
• Title of publication: Benzimidazole-based low-sensitivity and heat-resistant energetic materials: design and synthesis
• Authors of publication: Liang, Ying; Hu, Xian-Kun; Yang, Zhang-Lei; Liu, Miao-Miao; Zhang, Yao; Wu, Jin-Ting; Zhang, Jian-Guo; Zhao, Ting-Xing; Sun, Shan-Hu; Wang, Shu-Min
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• a: 27.756 ± 0.003 Å
• b: 4.6794 ± 0.0005 Å
• c: 19.632 ± 0.002 Å
• α: 90°
• β: 90.257 ± 0.004°
• γ: 90°
• Cell volume: 2549.8 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1382
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No