Information card for entry 1543213

Structure parameters

• Common name: Halogen bonding molecular shuttle
• Chemical name: Halogen bonding two-station [2]rotaxane
• Formula: C283 H301 Cl5 I2 N16 O34
• Calculated formula: C283 H301 Cl5 I2 N16 O34
• Title of publication: Superior anion induced shuttling behaviour exhibited by a halogen bonding two station rotaxane
• Authors of publication: Barendt, Timothy A.; Robinson, Sean W.; Beer, Paul D.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5171
• a: 14.834 ± 0.0005 Å
• b: 16.4316 ± 0.0007 Å
• c: 29.3685 ± 0.0012 Å
• α: 82.872 ± 0.003°
• β: 88.588 ± 0.003°
• γ: 79.909 ± 0.003°
• Cell volume: 6993.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 101 kPa
• 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: 0.1988
• Residual factor for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections: 0.3827
• Weighted residual factors for significantly intense reflections: 0.323
• Weighted residual factors for all reflections included in the refinement: 0.3827
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No