Information card for entry 2232514

Structure parameters

• Chemical name: 1,2-Bis(2,4,6-trinitrophenyl)ethane
• Formula: C14 H8 N6 O12
• Calculated formula: C14 H8 N6 O12
• Title of publication: 1,2-Bis(2,4,6-trinitrophenyl)ethane
• Authors of publication: Wang, Wen-Yan; Diao, Ying; Wei, Zhi-Hua; Wang, Jian-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3044
• a: 5.8468 ± 0.0005 Å
• b: 8.1253 ± 0.0011 Å
• c: 17.977 ± 0.002 Å
• α: 90°
• β: 97.154 ± 0.008°
• γ: 90°
• Cell volume: 847.38 ± 0.17 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes