Information card for entry 7130628

Structure parameters

• Formula: C6 H6 N10 O6
• Calculated formula: C6 H6 N10 O6
• Title of publication: Asymmetric assembly of pyrazole and 1,2,3-triazole with a methylene bridge: regioisomerism and energetic properties
• Authors of publication: Xiong, Jin; Cai, Jinxiong; Lai, Qi; Yin, Ping; Pang, Siping
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 7.1738 ± 0.0008 Å
• b: 8.3136 ± 0.001 Å
• c: 19.948 ± 0.003 Å
• α: 90°
• β: 95.253 ± 0.004°
• γ: 90°
• Cell volume: 1184.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.2094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No