1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1H- 1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5- bis(methylsulfanyl)-1,3-dithiol-2-ylidene] ethane

Mulla, Karimulla and Zhao, Yuming and Dawe, Louise N. (2012) 1,2-Bis{4-[1-(anthracen-9-ylmethyl)-1H- 1,2,3-triazol-4-yl]phenyl}-1,2-bis[4,5- bis(methylsulfanyl)-1,3-dithiol-2-ylidene] ethane. Acta Crystallographica Section E, 68 (12). pp. 3298-3299. ISSN 1600-5368

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The title molecule, C58H44N6S8, has point symmetry 2 (in the Schönfliess notation C2). The related crystallographic twofold axis bisects the central ethane bond while it is parallel to the monoclinic unique axis of the unit cell. The dithiole=C-C=dithiole torsion angle is 103.7 (4)° and the triazole-anthracene moieties adopt a pincer-like conformation. The crystal structure features C-HS and C-HN contacts. The distance between the stacked anthracene fragments [centroid-centroid separations of 3.6871 (19) Å, off-set by 1.516 (3) Å and mean anthracene plane-plane separations of 3.361 (2) Å], which are parallel to (101) and (-101), indicates intermolecular anthracene-anthracene - contacts. One of the terminal methylsulfanyl groups was modelled as being disordered with two refined orientations that converged to occupancies of 0.809 (5) and 0.191 (5).

Item Type: Article
URI: http://research.library.mun.ca/id/eprint/696
Item ID: 696
Additional Information: Memorial University Open Access Author's Fund
Keywords: single-crystal X-ray study, T = 168 K,disorder in main residue, R factor = 0.058, wR factor = 0.160, data-to-parameter ratio = 14.9
Department(s): Science, Faculty of > Chemistry
Date: December 2012
Date Type: Publication
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