5-Sulfanyl-idene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one.

ABSTRACT: The title mol-ecule, C(4)OS(5), 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 Csp(3)-S single-bond length, showing the ?-conjugated nature of the molecule. In the crystal, molecules lie parallel to one another and pack in columns along the a axis. Short inter-molecular S?S contacts [3.314?(3), 3.482?(2) and 3.501?(2)?Å] are observed between the columns. The angle between the two mol-ecular 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 ?-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.

SUBMITTER: Wen HW 

PROVIDER: S-EPMC3295492 | biostudies-other | 2012 Mar

REPOSITORIES: biostudies-other