Information card for entry 7129683

Structure parameters

• Formula: C14 H6 N14 O16
• Calculated formula: C14 H6 N14 O16
• Title of publication: Unraveling the reactivity of the azo bridge in 3,3′-(5-dinitromethyl-1,2,4-oxadiazolyl)-4,4′-azofurazanate in the synthesis of energetic compounds
• Authors of publication: Chen, Peng; Qiu, Lili; Yin, Ping; He, Chunlin; Pang, Siping; Shreeve, Jean’ne M.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 5.843 ± 0.003 Å
• b: 7.177 ± 0.003 Å
• c: 14.405 ± 0.006 Å
• α: 87.865 ± 0.006°
• β: 88.438 ± 0.006°
• γ: 80.502 ± 0.006°
• Cell volume: 595.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1529
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No