Information card for entry 4134621

Structure parameters

• Formula: C5 H7 N7 O2
• Calculated formula: C5 H7 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: 8.0844 ± 0.0009 Å
• b: 9.054 ± 0.0011 Å
• c: 10.5384 ± 0.0012 Å
• α: 90°
• β: 96.114 ± 0.003°
• γ: 90°
• Cell volume: 766.98 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No