Information card for entry 7130746

Structure parameters

• Formula: C5 H N9 O4
• Calculated formula: C5 H N9 O4
• Title of publication: An advanced primary explosive and secondary explosive based on zwitterionic pyrazole-triazole derivative
• Authors of publication: Tang, Jie; Xiong, Hualin; Zhang, Guojie; tang, yongying; Yang, Hongwei; Cheng, Guangbin
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.324 ± 0.003 Å
• b: 11.795 ± 0.004 Å
• c: 9.195 ± 0.003 Å
• α: 90°
• β: 115.308 ± 0.009°
• γ: 90°
• Cell volume: 914.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1267
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No