Information card for entry 2108928

Structure parameters

• Formula: C10 H9 N17 O18
• Calculated formula: C10 H9 N17 O18
• SMILES: O=N(=O)c1n(c(nc1N(=O)=O)N(=O)=O)C.O=N(=O)N1C2N(N(=O)=O)[C@@H]3N(N(=O)=O)[C@@H]4N(N(=O)=O)C2N(N(=O)=O)[C@@H]4N(N(=O)=O)[C@H]13
• Title of publication: A novel energetic cocrystal composed of CL-20 and 1-methyl-2,4,5-trinitroimidazole with high energy and low sensitivity
• Authors of publication: Lian, Pengbao; Zhang, Luyao; Su, Hongping; Chen, Jun; Chen, Lizhen; Wang, Jianlong
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 11.7438 ± 0.0005 Å
• b: 15.8026 ± 0.0007 Å
• c: 12.5832 ± 0.0005 Å
• α: 90°
• β: 100.074 ± 0.001°
• γ: 90°
• Cell volume: 2299.22 ± 0.17 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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: 0.055
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes