Information card for entry 7249846

Structure parameters

• Formula: C7 H12 N8 O3 S
• Calculated formula: C7 H12 N8 O3 S
• Title of publication: Dinitramide salts based on nitropyrazole-diaminotriazole hybrid: novel ionic energetic materials with high-energy and low-sensitivity.
• Authors of publication: Cai, Jinxiong; Xia, Yingqi; Zhang, Hui; Su, Dongshuai; Lai, Qi; Yin, Ping; Pang, Siping
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2025
• a: 6.3223 ± 0.0008 Å
• b: 7.5001 ± 0.0009 Å
• c: 13.1977 ± 0.0016 Å
• α: 87.878 ± 0.004°
• β: 83.997 ± 0.005°
• γ: 71.712 ± 0.005°
• Cell volume: 590.93 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0523
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No