An Expandable Hydrogen-Bonded Organic Framework Characterized by Three-Dimensional Electron Diffraction

Peng Cui, Erik Svensson Grape, Peter R. Spackman, Yue Wu, Rob Clowes, Graeme M. Day*, A. Ken Inge, Marc A. Little*, Andrew I. Cooper*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

66 Citations (Scopus)


A molecular crystal of a 2-D hydrogen-bonded organic framework (HOF) undergoes an unusual structural transformation after solvent removal from the crystal pores during activation. The conformationally flexible host molecule, ABTPA, adapts its molecular conformation during activation to initiate a framework expansion. The microcrystalline activated phase was characterized by three-dimensional electron diffraction (3D ED), which revealed that ABTPA uses out-of-plane anthracene units as adaptive structural anchors. These units change orientation to generate an expanded, lower density framework material in the activated structure. The porous HOF, ABTPA-2, has robust dynamic porosity (SABET = 1183 m2 g–1) and exhibits negative area thermal expansion. We use crystal structure prediction (CSP) to understand the underlying energetics behind the structural transformation and discuss the challenges facing CSP for such flexible molecules.
Original languageEnglish
Pages (from-to)12743-12750
Number of pages8
JournalJournal of the American Chemical Society
Issue number29
Publication statusPublished - 27 Jul 2020


  • Aromatic compounds
  • Crystal structure
  • Crystals
  • Molecular structure
  • porosity


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