Information card for entry 4134619

Structure parameters

• Formula: C4 H6 N6 O2
• Calculated formula: C4 H6 N6 O2
• Title of publication: Enforced Planar FOX-7-like Molecules: A Strategy for Thermally Stable and Insensitive π-Conjugated Energetic Materials.
• Authors of publication: Tang, Yongxing; Huang, Wei; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 11.3834 ± 0.0003 Å
• b: 7.3039 ± 0.0002 Å
• c: 15.8799 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1320.31 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No