Information card for entry 1554628

Structure parameters

• Formula: C8 H8 N10 O14
• Calculated formula: C8 H8 N10 O14
• SMILES: c1(c(nc(c(n1)N(CCON(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(CCON(=O)=O)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: 7.0912 ± 0.0005 Å
• b: 7.0912 ± 0.0005 Å
• c: 34.097 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1714.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No