Information card for entry 7247754

Structure parameters

• Formula: C3 H5 N5 O2
• Calculated formula: C3 H5 N5 O2
• SMILES: OC(=O)Cn1nnnc1N
• Title of publication: N-Methylene-C bridged tetrazole and 1,2,4-triazole energetic salts as promising primary explosives
• Authors of publication: Zhang, Lingfeng; Wang, Yu; Wang, Yefeng; Liu, Shuai; Zhang, Na; Yang, Mingmin; Ma, Haixia; Guo, Zhaoqi
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 2
• Pages of publication: 143 - 152
• a: 9.7958 ± 0.0004 Å
• b: 7.7989 ± 0.0003 Å
• c: 14.7319 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1125.47 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.08
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No