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5-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one

The title molecule, C4OS5, is essentially planar, with an r.m.s. deviation of 0.032 (3) Å. All the C—S single bonds are shorter than the standard Csp3—S single-bond length, showing the π-conjugated nature of the molecule. In the crystal, mole...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2012-03, Vol.68 (3), p.o721-o721
Main Authors: Qi Fang, Ao Li, Li-Xia Fan, Li Liu, Hua-Wen Wen
Format: Article
Language:English
Online Access:Get full text
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Summary:The title molecule, C4OS5, is essentially planar, with an r.m.s. deviation of 0.032 (3) Å. All the C—S single bonds are shorter than the standard Csp3—S single-bond length, showing the π-conjugated nature of the molecule. In the crystal, molecules lie parallel to one another and pack in columns along the a axis. Short intermolecular S...S contacts [3.314 (3), 3.482 (2) and 3.501 (2) Å] are observed between the columns. The angle between the two molecular dipole moments in the unit cell is 39.3 (1)° and the macro-polarization vector is along the [1 0 − 1.41] direction. As a result of the high polarization and π-conjugation of the structure, the crystalline powder exhibits a second harmonic generating intensity, which is as strong as that of the urea standard powder crystals, when irradiated by a 1053 nm laser beam. The diffraction space of the crystal showed a nonmerohedral twinning.
ISSN:1600-5368
1600-5368
DOI:10.1107/S1600536812005703