Information card for entry 2232513

Structure parameters

• Common name: 2,2',4,4',6-pentanitrobibenzyl
• Chemical name: 2-[2-(2,4-Dinitrophenyl)ethyl]-1,3,5-trinitrobenzene
• Formula: C14 H9 N5 O10
• Calculated formula: C14 H9 N5 O10
• SMILES: O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1CCc1ccc(N(=O)=O)cc1N(=O)=O
• Title of publication: 2-[2-(2,4-Dinitrophenyl)ethyl]-1,3,5-trinitrobenzene
• Authors of publication: Wei, Zhi-Hua; Wang, Wen-Yan; Diao, Ying; Wang, Jian-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2898
• a: 14.099 ± 0.007 Å
• b: 8.227 ± 0.004 Å
• c: 15.356 ± 0.008 Å
• α: 90°
• β: 114.758 ± 0.007°
• γ: 90°
• Cell volume: 1617.5 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes