Information card for entry 7713214

Structure parameters

• Chemical name: 123
• Formula: C6 H11 N11 O3
• Calculated formula: C6 H11 N11 O3
• SMILES: O=N(=O)Nc1nc(N)n(n1)c1[nH]nnn1.O=CN(C)C
• 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: 3.7982 ± 0.0003 Å
• b: 25.3702 ± 0.0015 Å
• c: 12.2141 ± 0.0007 Å
• α: 90°
• β: 91.171 ± 0.004°
• γ: 90°
• Cell volume: 1176.72 ± 0.13 ų
• Cell temperature: 193 K
• Ambient diffraction temperature: 193 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: 0.1106
• Residual factor for significantly intense reflections: 0.094
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.2714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No