Distortion of the cucurbituril molecule by an included 4-methylpyridinum cation

The crystal and molecular structures of a "guest-host" complex of cucurbituril with 4-methylpyridinium, {(4-MePyH) subset of (C36H36N24O12)}(NO3).4H(2)O, were determined by X-ray structural analysis. The crystals are monoclinic with a = 26.276(3) Angstrom, b = 25.861(2) Angstrom, c = 17.375(2) Angstrom, beta = 124.17(1)degrees, V-cell = 9768.6(18) Angstrom(3), space group Cc, and Z = 8. The structure contains two crystallographically independent supramolecular complexes. They are arranged in pillars oriented along the a axis. In each pillar, the complexes are parallel to each other. The pillars are shifted with respect to each other by one-half of the crystallographic translation. The centers of the supermolecules are arranged according to a pseudo-body-centered motif. Distortions of the cucurbituril molecule depending on the guest type have been analyzed with the use of results obtained in the present and previous studies.