Information card for entry 7713694

Structure parameters

• Formula: C3 H7 N9 O
• Calculated formula: C3 H7 N9 O
• SMILES: n1nc(oc1N)c1[n-]nnn1.[NH3+]N
• Title of publication: Combining the Advantages of 1,3,4-Oxadiazole and Tetrazole Enables High-Energy Insensitive Materials
• Authors of publication: Zhang, Chao; Xu, Meiqi; Dong, Wen-Shuai; Lu, Zu-Jia; Zhang, Han; Wu, Xiaowei; Li, Zhimin; Zhang, Jianguo
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 3.671 ± 0.0005 Å
• b: 13.8594 ± 0.0013 Å
• c: 15.598 ± 0.0015 Å
• α: 90°
• β: 91.269 ± 0.002°
• γ: 90°
• Cell volume: 793.4 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.093
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No