Information card for entry 2228087

Structure parameters

• Common name: 2,4,6-Trinitro-1,3-distyrylbenzene
• Chemical name: 1,3,5-Trinitro-2,4-bis(2-phenylethenyl)benzene
• Formula: C22 H15 N3 O6
• Calculated formula: C22 H15 N3 O6
• SMILES: O=N(=O)c1c(/C=C/c2ccccc2)c(N(=O)=O)cc(N(=O)=O)c1/C=C/c1ccccc1
• Title of publication: 1,3,5-Trinitro-2,4-bis(2-phenylethenyl)benzene
• Authors of publication: Guo, Ze-Rong; Li, Hua-Bo; Li, Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2486
• a: 7.0762 ± 0.0014 Å
• b: 8.6625 ± 0.0017 Å
• c: 16.717 ± 0.003 Å
• α: 101.66 ± 0.003°
• β: 92.616 ± 0.003°
• γ: 105.122 ± 0.003°
• Cell volume: 963.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.2075
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes