1,3,4,6-Tetramethyl-1,4-dihydro-1,2,4,5-tetrazine, C_6H_(12)N_4

Abstract

M_r =140∙19, monoclinic, P2_1/n, a = 10∙612(3), b=6∙820(1), c= 10∙975 (2) Å, β=95∙31(2)°, V=790.9(5) Å^3, Z=4, D_m=1.13(5) (flotation), D_x = 1∙177 g cm^(-3), Mo Kα, λ = 0.71073 Å, μ= 0.848 cm^(-1), F(000) = 304, T= 295 K, R = 0∙077 for 704 observed reflections. This potentially antiaromatic or homoaromatic ring system has a flattened boat conformation with both N-methyls in equatorial positions. Bond angles and distances (excluding H's) predicted to be symmetry equivalent exhibit variations of 0.002-0.014 Å and 0.0-2.0°. Substantial delocalization of the electron lone pairs of N(1) and N(4) is found.

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