Information card for entry 7713215

Structure parameters

• Chemical name: 123
• Formula: C3 H12 N12 O5
• Calculated formula: C3 H12 N12 O5
• SMILES: c1(nn[n-]n1)n1c(nc(n1)N=N([O-])=O)N.O[NH3+].O[NH3+].O
• Title of publication: Triazole-Induced Planarization of A Twisted Tetrazole-based Molecule towards Energetic Materials With Improved Thermostability and Insensitivity
• Authors of publication: Yin, Zhaoyang; Hu, Lijincao; Huang, Wei; Liu, Yuji; Tang, Yongxing
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 3.6637 ± 0.0001 Å
• b: 24.878 ± 0.0005 Å
• c: 12.5043 ± 0.0003 Å
• α: 90°
• β: 93.182 ± 0.001°
• γ: 90°
• Cell volume: 1137.95 ± 0.05 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No