Information card for entry 1506711

Structure parameters

• Formula: C16 H15 F6 N O4 S
• Calculated formula: C16 H15 F6 N O4 S
• SMILES: O(C)c1ccc([NH2+]Cc2ccc(cc2)C(F)(F)F)cc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: [2]pseudorotaxane formation with N-benzylanilinium axles and 24-crown-8 ether wheels.
• Authors of publication: Loeb, Stephen J.; Tiburcio, Jorge; Vella, Sarah J.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 4923 - 4926
• a: 17.1855 ± 0.0011 Å
• b: 8.6653 ± 0.0006 Å
• c: 24.9779 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3719.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No