Information card for entry 7106438

Structure parameters

• Formula: C78 H88 F6 N4 O22 S2
• Calculated formula: C78 H88 F6 N4 O22 S2
• SMILES: c1c(cc(cc1C(=O)OCc1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(c2ccc(COC(=O)c3cc(C)cc(C)c3)cc2)cc1)C)C.O(C)c1cc2OCCOCCOCCOc3c(OCCOCCOCCOc2cc1OC)cc(OC)c(OC)c3.O=S(=O)(C(F)(F)F)[O-].C(#N)C.FC(F)(F)S(=O)(=O)[O-].C(#N)C
• Title of publication: Colour coding the co-conformations of a [2]rotaxane flip-switch
• Authors of publication: Suhan, Natalie D.; Allen, Laura; Gharib, Mireille T.; Viljoen, Elizabeth; Vella, Sarah J.; Loeb, Stephen J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5991
• a: 16.2679 ± 0.0016 Å
• b: 12.4433 ± 0.0012 Å
• c: 20.841 ± 0.002 Å
• α: 90°
• β: 110.648 ± 0.001°
• γ: 90°
• Cell volume: 3947.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1275
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No