Information card for entry 7236133

Structure parameters

• Formula: C5 H9 N9 O3
• Calculated formula: C5 H9 N9 O3
• Title of publication: Fused heterocycle-based energetic salts: alliance of pyrazole and 1,2,3-triazole
• Authors of publication: Yin, Ping; He, Chunlin; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1514
• a: 9.1162 ± 0.0006 Å
• b: 7.8445 ± 0.0005 Å
• c: 14.193 ± 0.0009 Å
• α: 90°
• β: 104.811 ± 0.002°
• γ: 90°
• Cell volume: 981.25 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0479
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No