Information card for entry 7713696

Structure parameters

• Formula: C3 H8 N8 O3
• Calculated formula: C3 H8 N8 O3
• SMILES: o1c(nnc1c1nn[n-]n1)N.O.[NH3+]O
• 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: 6.8816 ± 0.0006 Å
• b: 16.816 ± 0.002 Å
• c: 7.3514 ± 0.0006 Å
• α: 90°
• β: 94.342 ± 0.008°
• γ: 90°
• Cell volume: 848.27 ± 0.14 ų
• Cell temperature: 117.65 ± 0.1 K
• Ambient diffraction temperature: 117.65 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1064
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0634
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No