Information card for entry 7247757

Structure parameters

• Formula: C4 H11 N12 O7
• Calculated formula: C4 H11 N12 O7
• SMILES: O=N(=O)/N=C1\N=NC(=N1)CN1N=NN/C1=N\N(=O)=O.O[NH3+].O.O
• 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: 3.8946 ± 0.0011 Å
• b: 14.07 ± 0.004 Å
• c: 23.813 ± 0.007 Å
• α: 90°
• β: 92.162 ± 0.009°
• γ: 90°
• Cell volume: 1304 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 179.97 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: 0.1721
• Residual factor for significantly intense reflections: 0.1056
• Weighted residual factors for significantly intense reflections: 0.2375
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No