Information card for entry 7715064

Structure parameters

• Formula: C6 H6 N6 O6
• Calculated formula: C6 H6 N6 O6
• SMILES: O=N(=O)c1cnn2c1[nH]c(=O)c(N(=O)=O)c2N.O
• Title of publication: Obtaining superior high-density fused-ring energetic materials <i>via</i> the introduction of carbonyl, <i>o</i>-NH₂-NO₂ and nitroamino groups.
• Authors of publication: Guo, Xiaoyu; Feng, Yizhen; Zhi, Shengjie; Fu, Yajie; Liu, Yingle; Liu, Qiangqiang; Gao, Haixiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 4035 - 4040
• a: 9.17 ± 0.0002 Å
• b: 6.5296 ± 0.0002 Å
• c: 15.4974 ± 0.0004 Å
• α: 90°
• β: 97.747 ± 0.002°
• γ: 90°
• Cell volume: 919.46 ± 0.04 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No