Information card for entry 2216510

Structure parameters

• Chemical name: 2,4-Bis[1-(trifluoromethylsulfonyl)-1,4-dihydropyridin-4-yl]benzene-1,3,5-triyl tris(trifluoromethanesulfonate)
• Formula: C21 H11 F15 N2 O13 S5
• Calculated formula: C21 H11 F15 N2 O13 S5
• SMILES: FC(S(=O)(=O)Oc1c(C2C=CN(C=C2)S(=O)(=O)C(F)(F)F)c(cc(c1C1C=CN(C=C1)S(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(F)F
• Title of publication: 2,4-Bis[1-(trifluoromethylsulfonyl)-1,4-dihydropyridin-4-yl]benzene-1,3,5-triyl tris(trifluoromethanesulfonate)
• Authors of publication: Lister, Adam R.; Moratti, Stephen C.; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4858 - o4859
• a: 12.0619 ± 0.0005 Å
• b: 14.1934 ± 0.0006 Å
• c: 20.381 ± 0.0006 Å
• α: 99.28 ± 0.003°
• β: 100.78 ± 0.003°
• γ: 90.061 ± 0.002°
• Cell volume: 3381 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.2121
• 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: Yes
• Has Fobs: Yes