Information card for entry 7063683

Structure parameters

• Chemical name: 3-((3,4-dinitro-1H-pyrazol-1-yl)methyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
• Formula: C7 H3 F3 N6 O5
• Calculated formula: C7 H3 F3 N6 O5
• Title of publication: Derivatives of 2-(3,4-dinitro-1H-pyrazol-1-yl) acetonitrile: design strategy, syntheses, and properties of a series of new melt-cast explosives
• Authors of publication: Zhang, Tongwei; Yuan, Xiaofeng; Xu, Ze; Lu, Ming; Xu, Yuangang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 12
• Pages of publication: 5031 - 5040
• a: 8.8436 ± 0.0005 Å
• b: 8.0309 ± 0.0005 Å
• c: 15.9838 ± 0.001 Å
• α: 90°
• β: 95.681 ± 0.002°
• γ: 90°
• Cell volume: 1129.63 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0824
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No