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

Bemis, Guy W. and Whittle, Robert R. and Mayo, Stephen L. and Olofson, R. A. (1984) 1,3,4,6-Tetramethyl-1,4-dihydro-1,2,4,5-tetrazine, C_6H_(12)N_4. Acta Crystallographica Section C, 40 (12). pp. 2076-2078. ISSN 0108-2701. doi:10.1107/S0108270184010684.

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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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Mayo, Stephen L.0000-0002-9785-5018
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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.
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McNeil PharmaceuticalUNSPECIFIED
Issue or Number:12
Record Number:CaltechAUTHORS:20110620-160432815
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Official Citation:Bemis, G. W., Whittle, R. R., Mayo, S. L. and Olofson, R. A. (1984), 1,3,4,6-Tetramethyl-1,4-dihydro-1,2,4,5-tetrazine, C6H12N4. Acta Crystallographica Section C, 40: 2076–2078. doi: 10.1107/S0108270184010684
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:24118
Deposited By: Marie Ary
Deposited On:27 Sep 2011 15:41
Last Modified:09 Nov 2021 16:20

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