Information card for entry 4511014

Structure parameters

• Formula: C114 H165 N12 O28.5
• Calculated formula: C114 H165 N12 O28.5
• Title of publication: Structural Study of Triazole and Amide Containing Anion-Templated Pseudorotaxanes
• Authors of publication: White, Nicholas G.; Serpell, Christopher J.; Beer, Paul D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 3472
• a: 10.911 ± 0.0002 Å
• b: 34.4444 ± 0.0004 Å
• c: 16.7589 ± 0.0003 Å
• α: 90°
• β: 95.8673 ± 0.0018°
• γ: 90°
• Cell volume: 6265.38 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections: 0.2394
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0478
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No