Information card for entry 7061616

Structure parameters

• Formula: C9 H11 N11 O3
• Calculated formula: C9 H11 N11 O3
• SMILES: n1cc(c(n2nc(nc12)N(=O)=O)N)c1nn[nH]n1.N(C=O)(C)C
• Title of publication: Detonation performance enhancement through a positional isomerism modification strategy
• Authors of publication: Hu, Yong; Lu, Zu-Jia; Dong, Wen-Shuai; Zhang, Jian-Guo; Sinditskii, Valery P.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 29
• Pages of publication: 13874 - 13879
• a: 6.9809 ± 0.0007 Å
• b: 6.8761 ± 0.0007 Å
• c: 28.243 ± 0.003 Å
• α: 90°
• β: 92.736 ± 0.002°
• γ: 90°
• Cell volume: 1354.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1203
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No