Information card for entry 1565994

Structure parameters

• Formula: C168 H443 K8 O213.5 P4
• Calculated formula: C166 H183 K O210.5 P3.5
• Title of publication: Size-dependent compression of threaded alkyldiphosphate in head to head cyclodextrin [3]pseudorotaxanes
• Authors of publication: Scelle, Jérémy; Vervoitte, Hugo; Bouteiller, Laurent; Chamoreau, Lise-Marie; Sollogoub, Matthieu; Vives, Guillaume; Hasenknopf, Bernold
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2218 - 2225
• a: 22.944 ± 0.003 Å
• b: 13.9699 ± 0.0015 Å
• c: 44.772 ± 0.005 Å
• α: 90°
• β: 92.681 ± 0.008°
• γ: 90°
• Cell volume: 14335 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.2295
• Weighted residual factors for all reflections included in the refinement: 0.2503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No