Information card for entry 1565993

Structure parameters

• Formula: C81 H195 K4 O96.5 P2
• Calculated formula: C81 H101 K2.9999 O96.5012 P2.0006
• 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: 23.5333 ± 0.0018 Å
• b: 23.5333 ± 0.0018 Å
• c: 24.406 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13516 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.245
• Weighted residual factors for all reflections included in the refinement: 0.2548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No