Information card for entry 7056101

Structure parameters

• Formula: C4 H3 N5 O6
• Calculated formula: C4 H3 N5 O6
• SMILES: n1(nc(N(=O)=O)c(c1N(=O)=O)N(=O)=O)C
• 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
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 4165 - 4172
• a: 11.9211 ± 0.0005 Å
• b: 8.3391 ± 0.0004 Å
• c: 8.476 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 842.61 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0912
• 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