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Published December 1984 | Published
Journal Article Open

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


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.

Additional Information

© 1984 International Union of Crystallography. Received 16 April 1984; accepted 8 August 1984. We thank Drs H. Kohn and D. Hoskin for useful discussions. We also are grateful to the National Institutes of Health and McNeil Pharmaceutical for grants that supported this investigation.

Attached Files

Published - Bemis_1984_Acta_Crystallographica_Section_C_Crystal_Structure_Communications_1_3_4_6-Tetramethyl-1_4-dihydro-1.pdf



Additional details

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