Information card for entry 4102974

Structure parameters

• Formula: C113 H132 Br I N6 O12
• Calculated formula: C113 H132 Br I N6 O12
• Title of publication: Enhancement of Anion Recognition Exhibited by a Halogen-Bonding Rotaxane Host System
• Authors of publication: Nathan L. Kilah; Matthew D. Wise; Christopher J. Serpell; Amber L. Thompson; Nicholas G. White; Kirsten E. Christensen; Paul D. Beer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11893 - 11895
• a: 14.684 ± 0.004 Å
• b: 14.875 ± 0.003 Å
• c: 30.286 ± 0.01 Å
• α: 76.35 ± 0.05°
• β: 77.67 ± 0.05°
• γ: 62.34 ± 0.04°
• Cell volume: 5652 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.213
• Residual factor for significantly intense reflections: 0.1501
• Weighted residual factors for all reflections: 0.4124
• Weighted residual factors for significantly intense reflections: 0.3494
• Weighted residual factors for all reflections included in the refinement: 0.4124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0063
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No