Information card for entry 7249813

Structure parameters

• Formula: C14 H6 N6 O12
• Calculated formula: C14 H6 N6 O12
• Title of publication: Negative linear compressibility and structural stability of the energetic material trans-hexanitrostilbene under pressure
• Authors of publication: Deng, Xinglong; Li, Dong; Fu, Boyang; Liu, Yu; He, Weilong; Li, Shourui; Cai, Weizhao
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2024
• a: 20.443 ± 0.011 Å
• b: 4.6447 ± 0.0006 Å
• c: 14.546 ± 0.002 Å
• α: 90°
• β: 108.52 ± 0.03°
• γ: 90°
• Cell volume: 1309.6 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0991
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No