title: β-Cyclodextrin dimethylformamide 12.5 hydrate: a deeper insight into β-cyclodextrin crystal packing.
abstract: The structure of a 1:1 β-cyclodextrin-dimethylformamide hydrated complex has been determined from single-crystal X-ray diffraction data. A complete study of the structure is presented herein, including invariom refinement and interaction energy calculations. The structure has unit-cell parameters that are different from those of other β-cyclodextrin complexes crystallizing in the same space group, but exhibits the known herringbone packing type. A structural comparison of these complexes has been carried out with XPac in order to understand the origin of the differences in packing and unit-cell parameters. The results show that the differences are most likely ascribed to variations in hydration and in the hydrogen-bonded network.
authors.affiliation: Abteilung Kristallographie, GZG, Georg-August-Universität Göttingen, Goldschmidtstrasse 1, D-37077 Göttingen, Germany.
authors.forename: Rubén
authors.initials: R
authors.lastname: Granero-García
authors.affiliation: Abteilung Kristallographie, GZG, Georg-August-Universität Göttingen, Goldschmidtstrasse 1, D-37077 Göttingen, Germany.
authors.forename: Francesca P A
authors.initials: FP
authors.lastname: Fabbiani
keywords: cyclodextrin complexes; interaction energy calculation; structure comparison