Information card for entry 7236299

Structure parameters

• Formula: C3 H6 N8 O6
• Calculated formula: C3 H6 N8 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: 6.4094 ± 0.0009 Å
• b: 16.106 ± 0.002 Å
• c: 9.1462 ± 0.0011 Å
• α: 90°
• β: 100.123 ± 0.004°
• γ: 90°
• Cell volume: 929.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1081
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No