Information card for entry 1554627

Structure parameters

• Formula: C6 H6 N8 O9
• Calculated formula: C6 H6 N8 O9
• SMILES: n1(=O)c(N(=O)=O)c(nc(N(N(=O)=O)C)c1N(=O)=O)N(N(=O)=O)C
• Title of publication: Customization of the molecular structure to modulate the crystal packing style of energetic materials
• Authors of publication: Huang, Qi; Guo, Zhicheng; Liao, Longyu; Hao, Shilong; Nie, Fude; Li, Hongzhen
• Journal of publication: Molecular Systems Design & Engineering
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 1032
• a: 7.6484 ± 0.0013 Å
• b: 16.154 ± 0.003 Å
• c: 11.156 ± 0.002 Å
• α: 90°
• β: 106.283 ± 0.004°
• γ: 90°
• Cell volume: 1323.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No