Information card for entry 7123774

Structure parameters

• Formula: C3 H5 N9 O4
• Calculated formula: C3 H5 N9 O4
• Title of publication: Fused rings with N-oxide and -NH2: good combination for high density and low sensitivity energetic materials
• Authors of publication: Shreeve, Jean'ne M.; Hu, Lu; Yin, Ping; Gao, Haixiang; Imler, Gregory H.; Parrish, Damon A.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 5.4287 ± 0.0003 Å
• b: 9.3438 ± 0.0005 Å
• c: 16.7314 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 848.7 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No