Information card for entry 7048620

Structure parameters

• Formula: C4 H2 N6 O8
• Calculated formula: C4 H2 N6 O8
• Title of publication: Energetic C-trinitromethyl-substituted pyrazoles: synthesis and characterization.
• Authors of publication: Zhang, Yiying; Li, Yanan; Hu, Jianjian; Ge, Zhongxue; Sun, Chenghui; Pang, Siping
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 1524 - 1529
• a: 10.104 ± 0.002 Å
• b: 8.3288 ± 0.0017 Å
• c: 12.031 ± 0.002 Å
• α: 90°
• β: 110.8 ± 0.03°
• γ: 90°
• Cell volume: 946.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 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: 0.0493
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No