Information card for entry 2105444

Structure parameters

• Common name: alpha-cyclodextrin undecanol complex (water solvate)
• Formula: C79.46 H120.12 O73.55
• Calculated formula: C79.678 H121.054 O74.048
• 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: 28.725 ± 0.003 Å
• b: 27.195 ± 0.003 Å
• c: 15.838 ± 0.002 Å
• α: 90°
• β: 95.92 ± 0.01°
• γ: 90°
• Cell volume: 12306 ± 2 ų
• Cell temperature: 277 ± 2 K
• Ambient diffraction temperature: 277 ± 2 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: 0.0803
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.9726 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes