Information card for entry 4519323

Structure parameters

• Formula: C6 H4 N6 O6
• Calculated formula: C6 H4 N6 O6
• Title of publication: Polynitro-Functionalized Azopyrazole with High Performance and Low Sensitivity as Novel Energetic Materials.
• Authors of publication: Zhang, Guojie; Yi, Zhenxin; Cheng, Guangbin; Yang, Wei; Yang, Hongwei
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2022
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 10594 - 10604
• a: 8.7185 ± 0.0004 Å
• b: 10.9411 ± 0.0004 Å
• c: 18.8132 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1794.59 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No