The three‐component cocrystal 1, 3, 5‐trifluoro‐2, 4, 6‐triiodobenzene–pyridine N‐oxide–water (1/2/1) built up by halogen bonds, hydrogen bonds and π–π interactions. Issue 2 (9th January 2015)

• Record Type: Journal Article
• Authors: Raffo, Pablo A.; Cukiernik, Fabio D.; Baggio, Ricardo F.
• Is Part Of: Acta crystallographica. Volume 71:Issue 2(2015:Feb.)
• Page Start: 84
• Page End: 88
• Publication Date: 2015-01-09
• Subjects: Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S205322961402796X
• Languages: English
• ISSNs: 2053-2296

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The title three‐component cocrystal, C₆F₃I₃·2C₅H₅NO·H₂O, has been prepared as a strong candidate for multiple I...O interactions. Its crystal structure is compared with its 1:1 close relative, C₆F₃I₃·C₅H₅NO [Aakeröy <italic>et al.</italic> (2014<italic>a</italic>). <italic>CrystEngComm</italic>, <bold>16</bold>, 28–31]. The 1, 3, 5‐trifluoro‐2, 4, 6‐triiodobenzene and water species both have crystallographic twofold axial symmetry. The main synthon in both structures is the π–π stacking of benzene rings, complemented by a number of O—H...O, C—F...π and, fundamentally, C—I...O interactions. As expected, the latter are among the strongest and more directional interactions of the sort reported in the literature, confirming that pyridine <italic>N</italic>‐oxide is an eager acceptor. On the other hand, the structure presents only two of these contacts per 1, 3, 5‐trifluoro‐2, 4, 6‐triiodobenzene molecule instead of the expected three. Possible reasons for this limitation are analyzed.</p> </abstract>