Information card for entry 7056102

Structure parameters

• Formula: C10 H9 N17 O18
• Calculated formula: C10 H9 N17 O18
• SMILES: N(=O)(=O)c1nn(c(c1N(=O)=O)N(=O)=O)C.N1(N(=O)=O)[C@@H]2[C@H]3N(N(=O)=O)[C@H]4[C@@H](N2N(=O)=O)N(N(=O)=O)C(C1N3N(=O)=O)N4N(=O)=O
• Title of publication: A novel multi-nitrogen 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane based energetic cocrystal with 1-methyl-3,4,5-trinitropyrazole as a donor: experimental and theoretical investigations of intermolecular interactions
• Authors of publication: Ma, Qing; Jiang, Tao; Chi, Yu; Chen, Ya; Wang, Jun; Huang, Jinglun; Nie, Fude
• Journal of publication: New J. Chem.
• Year of publication: 2017
• a: 8.3515 ± 0.0003 Å
• b: 11.4299 ± 0.0007 Å
• c: 11.9398 ± 0.0006 Å
• α: 90°
• β: 98.663 ± 0.004°
• γ: 90°
• Cell volume: 1126.73 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No