Information card for entry 4134618

Structure parameters

• Formula: C3 H6.33 N7 O2.67
• Calculated formula: C3 H5 N7 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: 4.9771 ± 0.0004 Å
• b: 13.1099 ± 0.0009 Å
• c: 16.9277 ± 0.0011 Å
• α: 101.61 ± 0.004°
• β: 91.179 ± 0.005°
• γ: 90.05 ± 0.005°
• Cell volume: 1081.68 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0922
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1872
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No