Information card for entry 7247916

Structure parameters

• Formula: C10 H9 Br N16 O16
• Calculated formula: C10 H9 Br N16 O16
• SMILES: Brc1c(N(=O)=O)nn(c1N(=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: High energy explosive with low sensitivity: a new energetic cocrystal based on CL-20 and BMDNP
• Authors of publication: Jing, Suming; Deng, Jiahao; Li, Cong; Liu, Yucun; Zhu, Jin; Wang, Yuanyuan; Zhang, Wei; Liu, Jia
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1126 - 1132
• a: 9.2164 ± 0.0001 Å
• b: 12.1632 ± 0.0002 Å
• c: 9.8754 ± 0.0001 Å
• α: 90°
• β: 96.584 ± 0.001°
• γ: 90°
• Cell volume: 1099.74 ± 0.02 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0215
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No