Information card for entry 7052708

Structure parameters

• Formula: C106.48 H116.48 Cl2.45 N5 O11
• Calculated formula: C106.484 H116.484 Cl2.452 N5 O11
• Title of publication: A meta-xylenediamide macrocycle containing rotaxane anion host system constructed by a new synthetic clipping methodology
• Authors of publication: Evans, Nicholas H.; Serpell, Christopher J.; Beer, Paul D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2047
• a: 11.498 ± 0.006 Å
• b: 29.702 ± 0.016 Å
• c: 31.391 ± 0.017 Å
• α: 90°
• β: 97.333 ± 0.005°
• γ: 90°
• Cell volume: 10633 ± 10 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2083
• Residual factor for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1455
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No