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1,2-Bis{4-[1-(anthracen-9-ylmeth-yl)-1H-1,2,3-triazol-4-yl]phen-yl}-1,2-bis-[4,5-bis-(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]ethane.

ABSTRACT: The title mol-ecule, C58H44N6S8, has point symmetry 2 (in the Schönfliess notation C2). The related crystallographic twofold axis bis-ects 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-H?S and C-H?N 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 inter-molecular anthracene-anthracene ?-? contacts. One of the terminal methyl-sulfanyl groups was modelled as being disordered with two refined orientations that converged to occupancies of 0.809?(5) and 0.191?(5).

SUBMITTER: Mulla K 

PROVIDER: S-EPMC3588842 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

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1,2-Bis{4-[1-(anthracen-9-ylmeth-yl)-1H-1,2,3-triazol-4-yl]phen-yl}-1,2-bis-[4,5-bis-(methyl-sulfan-yl)-1,3-dithiol-2-yl-idene]ethane.

Mulla Karimulla K   Zhao Yuming Y   Dawe Louise N LN  

Acta crystallographica. Section E, Structure reports online 20121107 Pt 12

The title mol-ecule, C58H44N6S8, has point symmetry 2 (in the Schönfliess notation C2). The related crystallographic twofold axis bis-ects 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-H⋯S and C-H⋯N contacts. The distance between the stacked anthracene fragments [centroid-centroid separations o  ...[more]

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