Crystal structures of 2,4,6-triiodobenzonitrile and 2,4,6-triiodophenyl isocyanide

Wayland E. Noland, Doyle Britton, Gregory K. Sutton, Andrew K. Schneerer, Kenneth J Tritch

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The title crystals, C7H2I3N, are isomorphous. Both molecules lie across two crystallographic mirror planes and a twofold axis. The principal supramolecular interaction is centric R22(10) CN/NC I short contacts involving both ortho I atoms, with two contacts bisecting each cyano and isocyano group. These form ribbons along [010] and give rise to a planar sheet structure parallel to (100). All pairs of adjacent sheets have centric stacking, a mode not previously reported for sheets of this type. This study completes the series of homo-2,4,6trihalobenzonitriles, in which I atoms give the strongest CN X and NC X interactions (X = F, Cl, Br, I).

Original languageEnglish (US)
Pages (from-to)98-102
Number of pages5
JournalActa Crystallographica Section E: Crystallographic Communications
StatePublished - 2018

Bibliographical note

Funding Information:
The authors thank Victor G. Young, Jr. (X-Ray Crystallographic Laboratory, University of Minnesota) for assistance with the crystallographic determination, and the Wayland E. Noland Research Fellowship Fund at the University of Minnesota Foundation for generous financial support of this project. This work was taken in large part from the PhD thesis of KJT (Tritch, 2017).


  • C I contacts
  • Crystal structure
  • Isocyanide
  • N I contacts
  • Nitrile


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