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Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

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Abstract

Organic molecules tend to close pack to form dense structures when they are crystallised from organic solvents. Porous molecular crystals defy this rule: they contain open space, which is typically stabilised by inclusion of solvent in the interconnected pores during crystallisation. The design and discovery of such structures is often challenging and time consuming, in part because it is difficult to predict solvent effects on crystal form stability. Here, we combine crystal structure prediction (CSP) with a robotic crystallisation screen to accelerate the discovery of stable hydrogen-bonded frameworks. We exemplify this strategy by finding new phases of two well-studied molecules in a computationally targeted way. Specifically, we find a new ‘hidden’ porous polymorph of trimesic acid, δ-TMA, that has a guest-free hexagonal pore structure, as well as three new solvent-stabilized diamondoid frameworks of adamantane-1,3,5,7-tetracarboxylic acid (ADTA). Beyond porous solids, this hybrid computational–experimental approach could be applied to a wide range of materials problems, such as organic electronics and drug formulation.

Graphical abstract: Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

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Publication details

The article was received on 10 Jun 2019, accepted on 19 Aug 2019 and first published on 17 Sep 2019


Article type: Edge Article
DOI: 10.1039/C9SC02832C
Chem. Sci., 2019, Advance Article
  • Open access: Creative Commons BY-NC license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

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    Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights

    P. Cui, D. P. McMahon, P. R. Spackman, B. M. Alston, M. A. Little, G. M. Day and A. I. Cooper, Chem. Sci., 2019, Advance Article , DOI: 10.1039/C9SC02832C

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