Information card for entry 1506062

Structure parameters

• Formula: C30 H32 F6 N4 O6 S2
• Calculated formula: C30 H32 F6 N4 O6 S2
• SMILES: S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.N(c1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(c2ccc(N(C)C)cc2)cc1)(C)C
• Title of publication: Push-pull [2]pseudorotaxanes. Electronic control of threading by switching ON/OFF an intramolecular charge transfer.
• Authors of publication: Vella, Sarah J.; Tiburcio, Jorge; Gauld, James W.; Loeb, Stephen J.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 16
• Pages of publication: 3421 - 3424
• a: 13.965 ± 0.003 Å
• b: 11.125 ± 0.002 Å
• c: 10.379 ± 0.002 Å
• α: 90°
• β: 93.433 ± 0.003°
• γ: 90°
• Cell volume: 1609.6 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No