Information card for entry 4511011

Structure parameters

• Formula: C58 H80 N10 O12
• Calculated formula: C58 H80 N10 O12
• 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: 14.495 ± 0.0001 Å
• b: 14.6003 ± 0.0001 Å
• c: 30.5996 ± 0.0001 Å
• α: 90°
• β: 95.6933 ± 0.0003°
• γ: 90°
• Cell volume: 6443.89 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0593
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.1587
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9909
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No