Information card for entry 7236063

Structure parameters

• Common name: YP-034
• Formula: C3 H6.78 Br0.78 N8
• Calculated formula: C3 H6.7833 Br0.7833 N8
• Title of publication: Energetic fused triazoles ‒ a promising C‒N fused heterocyclic cation
• Authors of publication: Yin, Ping; Zhang, Jiaheng; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2015
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 8606
• a: 6.33 ± 0.004 Å
• b: 6.711 ± 0.004 Å
• c: 9.034 ± 0.006 Å
• α: 95.533 ± 0.008°
• β: 90.022 ± 0.007°
• γ: 90.076 ± 0.008°
• Cell volume: 382 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0211
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No