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The crystal structure of 2,2′-bis-1,3-dithiole and dimethyl dicyanofumarate CT complex

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Abstract

The crystal structure of 2,2′-bis-1,3-dithiole dimethyl dicyanofumarate has been determined from a single-crystal X-ray study. The compound crystallizes in the monoclinic space groupP21/c with two complexes per unit cell of dimensionsa=11.075(2)Å,b=11.615(3)Å,c=6.623(4)Å, α=γ=90.0°,β=95.7(16)°, andV=847.6(9)Å3. The observed and calculated densities are 1.56 and 1.57 g cm−3 respectively. Full-matrix least-squares refinement using 404 reflections having 4°⩽2θ⩽50° andI⩾3σ(I) converged atR=0.0492 andR w =0.0614. Structural parameters in bond lengths and bond angles do not change to any observable extent when comparing the parent molecules to the complexed state. AnOrtep view along thec-axis shows the units to be arranged in segregated parallel stacks with a distance of 3.31 Å between layers.

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Authors and Affiliations

  1. Department of Chemistry, University of Arizona, 85721, Tucson, Arizona

    J. E. Mulvaney, L. Pang, R. J. Cramer & H. K. Hall Jr.

Authors
  1. J. E. Mulvaney
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  2. L. Pang
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  3. R. J. Cramer
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  4. H. K. Hall Jr.
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Additional information

We are indebted to the US Army Research Office, Grant DAAG-29-77-G-0231, for support of the research and to Dr. J. H. Enemark and Dr. W. Setzer for their professional advice.

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Mulvaney, J.E., Pang, L., Cramer, R.J. et al. The crystal structure of 2,2′-bis-1,3-dithiole and dimethyl dicyanofumarate CT complex. Journal of Crystallographic and Spectroscopic Research 12, 331–342 (1982). https://doi.org/10.1007/BF01159049

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  • DOI: https://doi.org/10.1007/BF01159049

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