Information card for entry 4120038

Structure parameters

• Formula: C4 H6 N8 O8
• Calculated formula: C4 H6 N8 O8
• Title of publication: A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides
• Authors of publication: Alexander A. Dippold; Thomas M. Klapötke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 9931 - 9938
• a: 6.1636 ± 0.0006 Å
• b: 5.0469 ± 0.0004 Å
• c: 16.7645 ± 0.0017 Å
• α: 90°
• β: 95.648 ± 0.009°
• γ: 90°
• Cell volume: 518.96 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No