Information card for entry 1552983

Structure parameters

• Formula: C36 H48 F6 N O10 P
• Calculated formula: C36 H48 F6 N O10 P
• SMILES: c12ccccc1OCCOCCOCCOc1cc(C(=O)Oc3ccc(C[NH2+]CCCC)cc3)ccc1OCCOCCOCCO2.[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: 11.986 ± 0.0005 Å
• b: 12.2786 ± 0.0007 Å
• c: 16.2211 ± 0.0009 Å
• α: 103.393 ± 0.005°
• β: 110.555 ± 0.005°
• γ: 92.801 ± 0.004°
• Cell volume: 2152.2 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.1665
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2891
• Weighted residual factors for all reflections included in the refinement: 0.3278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No