Information card for entry 7058480

Structure parameters

• Formula: C7 H7 N11 O8
• Calculated formula: C7 H7 N11 O8
• Title of publication: Synthesis of high-performance insensitive energetic materials based on nitropyrazole and 1,2,4-triazole
• Authors of publication: Xu, Minxian; Cheng, Guangbin; Xiong, Hualin; Wang, Bohan; Ju, Xuehai; Yang, Hongwei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 11157
• a: 5.0463 ± 0.0005 Å
• b: 14.9379 ± 0.0012 Å
• c: 18.6918 ± 0.0018 Å
• α: 90°
• β: 93.903 ± 0.009°
• γ: 90°
• Cell volume: 1405.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0806
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No