Information card for entry 7111872

Structure parameters

• Formula: C65 H69 N3 O13 S
• Calculated formula: C65 H69 N3 O13 S
• Title of publication: Axle component separated ion-pair recognition by a neutral heteroditopic [2]rotaxane
• Authors of publication: Richard C. Knighton; Paul D. Beer
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1540
• a: 12.643 ± 0.0012 Å
• b: 14.2835 ± 0.0016 Å
• c: 16.965 ± 0.0012 Å
• α: 80.423 ± 0.008°
• β: 87.747 ± 0.007°
• γ: 74.632 ± 0.009°
• Cell volume: 2912.9 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 0 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: 0.1191
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections: 0.313
• Weighted residual factors for significantly intense reflections: 0.2492
• Weighted residual factors for all reflections included in the refinement: 0.3129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9922
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No