C. Schwalbe, G. Williams, T. Koetzle
Mar 15, 1989
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Influential Citations
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Journal
Acta crystallographica. Section C, Crystal structure communications
Abstract
4,6-Diamino-1-(p-chlorophenyl)-1,2-dihydro-2,2-dimethyl-s-triazine hydrochloride, C11H15-CIN5+.Cl-, Mr = 288.20, monoclinic, P21/c, a = 8.783 (2), b = 10.267 (2), c = 17.234 (3) A, beta = 115.72 (1) degrees, U = 1400.1 (5) A3, Z = 4, Dx = 1.337 Mg m-3, lambda = 1.15882 (7) A for unit-cell determination and 1.04702 (7) A for collection of intensity data, mu = 0.191 mm-1, T = 15.0 (5) K, final R(F2) = 0.050 and wR(F2) = 0.063 for 3099 independent reflections. Five atoms of the triazine ring are nearly coplanar. The sixth, the quaternary C(2), is displaced from this plane (P1) so that the bond to one of its methyl substituents is nearly perpendicular to P1 while the other methyl substituent lies almost in the plane. The chlorophenyl-ring plane is nearly perpendicular to P1. The heterocycles form cyclic dimers via hydrogen bonds from the 6-amino group to ring atom N(5) of an adjacent molecule. All other N-H units are hydrogen bonded to the Cl- counter ion. The ring is protonated at position N(3).