Information card for entry 7229936

Structure parameters

• Formula: C8 H8 N8 O4
• Calculated formula: C8 H8 N8 O4
• SMILES: n1cnn(c1)c1c(N)c(N(=O)=O)c(N)c(N(=O)=O)c1N
• Title of publication: Synthesis, and single crystal structure of fully-substituted polynitrobenzene derivatives for high-energy materials
• Authors of publication: Yang, Wei; Lu, Huanchang; Liao, Longyu; Fan, Guijuan; Ma, Qing; Huang, Jinglun
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 2203
• a: 7.4815 ± 0.0011 Å
• b: 9.2466 ± 0.0013 Å
• c: 16.151 ± 0.003 Å
• α: 87.286 ± 0.004°
• β: 87.725 ± 0.003°
• γ: 89.891 ± 0.003°
• Cell volume: 1115.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No