The authors of that study determined that the C conformers were in better agreement with the crystallographic geometries, even though the latter structures were asymmetric and exhibited quite significant deviations in the oxygen–oxygen bond distances due to the influence of nearby water molecules.
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Noncovalent Complexes of Cyclodextrin with Small Organic Molecules: Applications and Insights into Host-Guest Interactions in the Gas Phase and Condensed Phase.
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