Information card for entry 1552984

Structure parameters

• Formula: C39 H46 F6 N O10 P
• Calculated formula: C39 H45 F6 N O10 P
• SMILES: c12OCCOCCOCCOc3ccc(cc3OCCOCCOCCOc1cccc2)C(=O)Oc1ccc(C[NH2+]Cc2ccccc2)cc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Self-sorting of crown ether/secondary ammonium ion hetero-[c2]daisy chain pseudorotaxanes
• Authors of publication: Zheng, Bo; Klautzsch, Fabian; Xue, Min; Huang, Feihe; Schalley, Christoph A.
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 532
• a: 10.4663 ± 0.0003 Å
• b: 42.4866 ± 0.0016 Å
• c: 25.4339 ± 0.0009 Å
• α: 90°
• β: 113.902 ± 0.003°
• γ: 90°
• Cell volume: 10339.9 ± 0.7 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1859
• Residual factor for significantly intense reflections: 0.1501
• Weighted residual factors for significantly intense reflections: 0.3841
• Weighted residual factors for all reflections included in the refinement: 0.4125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.348
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No