Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-tri-yl)tripyridinium trichloride 2.5-hydrate

Acta Crystallogr E Crystallogr Commun. 2015 Oct 17;71(Pt 11):o858-9. doi: 10.1107/S2056989015018125. eCollection 2015 Nov 1.

Abstract

The asymmetric unit of the title compound, C18H15N6 (3+)·3Cl(-)·2.5H2O, contains two independent (1,3,5-triazine-2,4,6-tri-yl)tripyridinium cations. Both cations are approximately planar, the r.m.s. deviations of fitted non-H atoms being 0.045 and 0.051 Å. In the crystal, extensive O-H⋯Cl, O-H⋯O, N-H⋯Cl and N-H⋯O hydrogen bonds and weak C-H⋯Cl and C-H⋯O inter-actions link the organic cations, Cl(-) anions and water mol-ecules into a three-dimensional supra-molecular architecture. π-π stacking between the pyridine rings of adjacent cations is also observed, the centroid-to-centroid distance being 3.7578 (8) Å.

Keywords: 1,3,5-triazine; crystal structure; hydrogen bonding; trichloride; π–π inter­actions.