Information card for entry 2105942

Structure parameters

• Common name: alpha-cyclodextrin 1-undecanol hydrate
• Formula: C80.75 H175.5 O82.25
• Calculated formula: C80.8 H174.45 O81.8
• Title of publication: A highly hydrated α-cyclodextrin/1-undecanol inclusion complex: crystal structure and hydrogen-bond network from high-resolution neutron diffraction at 20K
• Authors of publication: Gallois-Montbrun, Delphine; Le Bas, Geneviève; Mason, Sax A.; Prangé, Thierry; Lesieur, Sylviane
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 214 - 227
• a: 28.7452 ± 0.0004 Å
• b: 27.0276 ± 0.0004 Å
• c: 15.7252 ± 0.0001 Å
• α: 90°
• β: 95.827 ± 0.001°
• γ: 90°
• Cell volume: 12154 ± 0.3 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1486
• Residual factor for significantly intense reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.2876
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.4616 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes