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Durham University

Department of Chemistry

Publication details for Prof. Andrew Beeby

Batsanov, A.S., Collings, J.C., Ward, R.M., Goeta, A.E., Porres, L., Beeby, A., Howard, J.A.K., Steed, J.W. & Marder, T.B. (2006). Crystal engineering with ethynylbenzenes Part 2. Structures of 4-trimethylsilylethynyl-N,N-dimethylaniline, and 4-ethynyl-N,N-dimethylaniline with Z '=12 and a single-crystal to single-crystal phase transition at 122.5 +/- 2 K. CrystEngComm 8: 622-628.

Author(s) from Durham


The crystal and molecular structures of 4-ethynyl-N,N-dimethylaniline (1), and 4-(trimethylsilylethynyl)-N,N-dimethylaniline (2), have been obtained from X-ray diffraction data. Crystals of 1 exhibit a phase transition at 122.5 ± 2 K. Both polymorphs are triclinic with Z′ = 12, and the molecules are linked into dodecamers by weak hydrogen bonds involving [triple bond, length as m-dash]C–H groups. The orthorhombic crystals of 2 show no phase changes and have Z′ = 1.5 (3 half molecules) without short intermolecular contacts.