Information card for entry 4511010

Structure parameters

• Formula: C62.8 H90.2 I N9 O10.5
• Calculated formula: C62.8 H90.2 I N9 O10.5
• 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: 14.6799 ± 0.0001 Å
• b: 14.6665 ± 0.0002 Å
• c: 30.4372 ± 0.0002 Å
• α: 90°
• β: 97.2017 ± 0.0008°
• γ: 90°
• Cell volume: 6501.51 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0348
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9866
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No