Information card for entry 7060601

Structure parameters

• Formula: C3 H3 N7 O
• Calculated formula: C3 H3 N7 O
• Title of publication: Boosting intermolecular interactions of fused cyclic explosives: the way to thermostable and insensitive energetic materials with high density
• Authors of publication: Chen, Xiang; Guo, Zhaoqi; Zhang, Cong; Zhang, Jianguo; Ma, Haixia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 9358 - 9367
• a: 8.621 ± 0.003 Å
• b: 14.613 ± 0.005 Å
• c: 8.627 ± 0.003 Å
• α: 90°
• β: 97.998 ± 0.012°
• γ: 90°
• Cell volume: 1076.2 ± 0.6 ų
• Cell temperature: 141 ± 2 K
• Ambient diffraction temperature: 141 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No