Information card for entry 2108279

Structure parameters

• Formula: C13 H11 N15 O18
• Calculated formula: C13 H11 N15 O18
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1C.O=N(=O)N1[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@@H]2N(N(=O)=O)[C@@H]2N(N(=O)=O)C3N(N(=O)=O)[C@H]12
• Title of publication: High-density HNIW/TNT cocrystal synthesized using a green chemical method
• Authors of publication: Liu, Yan; An, Chongwei; Luo, Jin; Wang, Jingyu
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 9.6268 ± 0.0012 Å
• b: 19.292 ± 0.002 Å
• c: 24.606 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4569.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes