Information card for entry 7246998

Structure parameters

• Formula: C3 H2 N6 O6
• Calculated formula: C3 H2 N6 O6
• SMILES: C(N(=O)=O)(N(=O)=O)n1cc(nn1)N(=O)=O
• Title of publication: Regulation of stability and density of energetic materials <i>via</i> isomerism.
• Authors of publication: Zhang, Wenjin; Yang, Yiling; Shi, Shaoyi; Pang, Siping; Li, Yuchuan; Sun, Chenghui
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 30
• Pages of publication: 20168 - 20172
• a: 7.0555 ± 0.0007 Å
• b: 12.4013 ± 0.0014 Å
• c: 9.011 ± 0.001 Å
• α: 90°
• β: 102.052 ± 0.003°
• γ: 90°
• Cell volume: 771.06 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0553
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No