Information card for entry 4511012

Structure parameters

• Formula: C58 H85 Cl N5 O11.5
• Calculated formula: C58 H85 Cl N5 O11.5
• 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: 14.0716 ± 0.0001 Å
• b: 14.4549 ± 0.0001 Å
• c: 29.2252 ± 0.0003 Å
• α: 90°
• β: 95.2965 ± 0.0008°
• γ: 90°
• Cell volume: 5919.13 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.1626
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9877
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No