Information card for entry 1554629

Structure parameters

• Formula: C6 H6 N8 O8
• Calculated formula: C6 H6 N8 O8
• SMILES: n1c(N(N(=O)=O)C)c(nc(N(=O)=O)c1N(N(=O)=O)C)N(=O)=O
• 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: 11.0661 ± 0.0015 Å
• b: 13.9316 ± 0.0019 Å
• c: 15.839 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2441.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No