Acta Crystallographica Section E

Structure Reports Online

Volume 70, Part 5 (May 2014)


organic compounds



gw2145 scheme

Acta Cryst. (2014). E70, o625-o626    [ doi:10.1107/S1600536814009362 ]

Four-layered [3.3]meta­cyclo­phane with ethene­tetra­carbo­nitrile

M. Shibahara, M. Watanabe, K. Goto and T. Shinmyozu

Abstract: The title complex C42H48·2C6N4 {systematic name: hepta­cyclo[21.13.1.15,19.16,18.110,14.124,36.128,32]do­tetra­conta-1(37),5(40),6(41),10(42),11,13,18,23,28,30,32(39),36(38)-dodeca­ene-ethene­tetra­carbo­nitrile (1/2)}, consisting of four-layered [3.3]meta­cyclo­phane (MCP) with two tetra­cyano­ethyl­ene (TCNE) mol­ecules, was grown from a mixture of MCP and TCNE in chloro­form solution. The four-layered [3.3]MCP has an S-shaped structure in which three [3.3]MCP moieties take syn-(chair-boat), anti-(chair-boat) and syn-(chair-boat) conformations. The two outer [3.3]MCP moieties with syn geometry contain benzene rings with a tilt of 32.95 (7)°. The central [3.3]MCP moiety has an anti geometry, in which the two benzene rings are oriented parallel to each other at a transannular distance of 2.31 Å. The TCNE mol­ecules are stacked on either side of the outer [3.3]MCP units at a distance of 3.19 Å on one side and 3.24 Å on the other, and showed 0.80:0.20 and 0.44:0.56 disorder, respectively.

CCDC reference: 999480


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