Information card for entry 7236304

Structure parameters

• Formula: C2 H5 N9 O6
• Calculated formula: C2 H5 N9 O6
• Title of publication: Design and synthesis of energetic materials towards high density and positive oxygen balance by N-dinitromethyl functionalization of nitroazoles
• Authors of publication: Zhao, X. X.; Li, S. H.; Wang, Y.; Li, Y. C.; Zhao, F. Q.; Pang, S. P.
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 15
• Pages of publication: 5495
• a: 6.43139 ± 0.00019 Å
• b: 16.4647 ± 0.0004 Å
• c: 16.8638 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1785.72 ± 0.09 ų
• Cell temperature: 99.4 K
• Ambient diffraction temperature: 99.4 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: 0.04
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No