Information card for entry 1514851

Structure parameters

• Formula: C106 H115 Cl N8 O11
• Calculated formula: C106 H115 Cl N8 O11
• SMILES: C[n+]1cc(cc(c1)C(=O)Nc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccccc1)C(=O)Nc1ccc(cc1)C(c1ccc(cc1)C(C)(C)C)(c1ccc(cc1)C(C)(C)C)c1ccccc1.N#N=Nc1cc2cc(c1)C(=O)NCCOc1ccc(cc1)OCCOCCOCCOCCOc1ccc(OCCNC2=O)cc1.[Cl-]
• Title of publication: Lanthanide appended rotaxanes respond to changing chloride concentration
• Authors of publication: Allain, Clémence; Beer, Paul D.; Faulkner, Stephen; Jones, Michael W.; Kenwright, Alan M.; Kilah, Nathan L.; Knighton, Richard C.; Sørensen, Thomas Just; Tropiano, Manuel
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 489
• a: 13.258 ± 0.0009 Å
• b: 20.3837 ± 0.0018 Å
• c: 26.4826 ± 0.0017 Å
• α: 85.599 ± 0.006°
• β: 81.344 ± 0.005°
• γ: 81.232 ± 0.006°
• Cell volume: 6982 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections: 0.3902
• Weighted residual factors for significantly intense reflections: 0.3575
• Weighted residual factors for all reflections included in the refinement: 0.3902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No