Information card for entry 7058481

Structure parameters

• Formula: C5 H9 N9 O7
• Calculated formula: C5 H9 N9 O7
• Title of publication: Stabilization of an intramolecular hydrogen-bond block in an s-triazine insensitive high-energy material
• Authors of publication: Li, Jie; Wang, Shucun; Liao, Longyu; Ma, Qing; Zhang, Zhenqi; Fan, Guijuan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 27
• Pages of publication: 10675
• a: 10.454 ± 0.003 Å
• b: 15.477 ± 0.004 Å
• c: 7.482 ± 0.002 Å
• α: 90°
• β: 104.39 ± 0.017°
• γ: 90°
• Cell volume: 1172.6 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.181
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No