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Exploiting powder X-ray diffraction to establish the solvent-assisted solid-state supramolecular assembly of pillar[5]quinone

Shivakumar, Kilingaru I., Yan, Yuncheng, Hughes, Colan Evan, Apperley, David C., Harris, Kenneth David Maclean and Sanjayan, Gangadhar J. 2015. Exploiting powder X-ray diffraction to establish the solvent-assisted solid-state supramolecular assembly of pillar[5]quinone. Crystal Growth and Design 15 (4) , pp. 1583-1587. 10.1021/acs.cgd.5b00277

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Abstract

We report the solvent-mediated supramolecular assembly of pillar[5]quinone (P[5]Q), a symmetric cyclamer containing five benzoquinone moieties bridged by five alternating methylene units. The supramolecular assembly of P[5]Q is shown to be facilitated by 1,1,2,2-tetrachloroethane (TCE) as solvent, producing a microcrystalline solvate material P[5]Q·2TCE with a fluffy texture. Optical and electron microscopy reveal that this material has a rod-shaped morphology, extending to several micrometers in length. Due to the microcrystalline nature of the material, structure determination was carried out directly from powder X-ray diffraction data, augmented by high-resolution solid-state 13C NMR. The two crystallographically distinct TCE molecules occupy different types of void in the structure and have different dynamic properties. Crystallization of P[5]Q was attempted from a large number of different solvents, but only TCE was found to facilitate the formation of a crystalline phase. Indeed, features of the crystal structure suggest that the TCE component plays an important role in promoting the columnar assembly of P[5]Q molecules.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Chemistry
Subjects: Q Science > QD Chemistry
Publisher: American Chemical Society
ISSN: 1528-7483
Last Modified: 04 Jun 2017 08:07
URI: http://orca.cf.ac.uk/id/eprint/72974

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