Information card for entry 4519324

Structure parameters

• Formula: C6 H12 N12 O10
• Calculated formula: C6 H12 N12 O10
• SMILES: O=N(=O)c1c(n[n-]c1N(=O)=O)/N=N/c1n[n-]c(N(=O)=O)c1N(=O)=O.O.O.[NH4+].[NH4+]
• 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: 7.1996 ± 0.0007 Å
• b: 10.1924 ± 0.001 Å
• c: 11.2601 ± 0.0011 Å
• α: 101.457 ± 0.003°
• β: 92.636 ± 0.003°
• γ: 99.304 ± 0.003°
• Cell volume: 796.55 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 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: 0.1825
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1728
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No