Information card for entry 7106804

Structure parameters

• Formula: C68 H74 F12 N4 O14 P2
• Calculated formula: C68 H74 F12 N4 O14 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(OCc1cc2OCCOCCOCCOCCOc3cc(cc(OCCOCCOCCOCCOc(c2)c1)c3)COC(=O)c1ncccc1)c1ncccc1.[n+]1(Cc2ccccc2)ccc(cc1)/C=C/c1cc[n+](cc1)Cc1ccccc1
• Title of publication: pH-responsive Assembly and Disassembly of a Supramolecular Cryptand-based Pseudorotaxane Driven by p-p Stacking Interactions
• Authors of publication: Xuzhou Yan; Mingming Zhang; Peifa Wei; Bo Zheng; Xiaodong Chi; Xiaofan Ji; Feihe Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9840
• a: 10.7621 ± 0.0004 Å
• b: 12.8281 ± 0.0005 Å
• c: 29.8195 ± 0.0011 Å
• α: 85.387 ± 0.003°
• β: 84.518 ± 0.003°
• γ: 70.803 ± 0.004°
• Cell volume: 3864.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0689
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No