Information card for entry 7122196

Structure parameters

• Formula: C12 H2 Cl2 N8 O14
• Calculated formula: C12 H2 Cl2 N8 O14
• Title of publication: A novel method to synthesize stable nitrogen-rich polynitrobenzenes with π-stacking for high-energy-density energetic materials.
• Authors of publication: Yang, Xiaoming; Lin, Xinyu; Yang, Li; Zhang, Tonglai
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 73
• Pages of publication: 10296 - 10299
• a: 11.43 ± 0.002 Å
• b: 5.4511 ± 0.0011 Å
• c: 15.427 ± 0.003 Å
• α: 90°
• β: 98.6 ± 0.03°
• γ: 90°
• Cell volume: 950.4 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 5
• 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: 0.11
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No