Information card for entry 4511009

Structure parameters

• Formula: C62.75 H90.6 Br N9 O10.4
• Calculated formula: C62.75 H90.6 Br N9 O10.4
• 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: 14.6088 ± 0.0004 Å
• b: 14.5942 ± 0.0005 Å
• c: 30.4951 ± 0.0014 Å
• α: 90°
• β: 98.439 ± 0.003°
• γ: 90°
• Cell volume: 6431.3 ± 0.4 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: 0.0901
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections: 0.1696
• Weighted residual factors for significantly intense reflections: 0.1597
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No