Information card for entry 7060695

Structure parameters

• Formula: C5 H4 N8 O2
• Calculated formula: C5 H4 N8 O2
• SMILES: c1(c(c2noc(CN=N#N)n2)non1)N
• Title of publication: 3-R-4-(5-Methyleneazide-1,2,4-oxadiazol-3-yl)furazan and its ionic salts as low-sensitivity and high-detonation energetic materials
• Authors of publication: Yang, Rui; Liu, Yifei; Dong, Zhen; Li, Haiyan; Ye, Zhiwen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 11380 - 11389
• a: 19.831 ± 0.002 Å
• b: 5.3577 ± 0.0005 Å
• c: 7.8562 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 834.71 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No