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

Wen HW, Fan LX, Liu L, Li A, Fang Q - Acta Crystallogr Sect E Struct Rep Online (2012)

Bottom Line: 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.The diffraction space of the crystal showed a nonmerohedral twinning.

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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 π-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 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.

No MeSH data available.


Related in: MedlinePlus

The packing pattern of the title molecules in crystal viewed down the a- axis, showing S···S and other intermolecular short contacts. [Symmetry codes: (i) 1/2 + x,-y + 2,-1/2 + z; (ii) x, y, -1 + z; (iii) 1/2 + x 1 - y -1/2 + z].
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Fap2: The packing pattern of the title molecules in crystal viewed down the a- axis, showing S···S and other intermolecular short contacts. [Symmetry codes: (i) 1/2 + x,-y + 2,-1/2 + z; (ii) x, y, -1 + z; (iii) 1/2 + x 1 - y -1/2 + z].


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

Wen HW, Fan LX, Liu L, Li A, Fang Q - Acta Crystallogr Sect E Struct Rep Online (2012)

The packing pattern of the title molecules in crystal viewed down the a- axis, showing S···S and other intermolecular short contacts. [Symmetry codes: (i) 1/2 + x,-y + 2,-1/2 + z; (ii) x, y, -1 + z; (iii) 1/2 + x 1 - y -1/2 + z].
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3295492&req=5

Fap2: The packing pattern of the title molecules in crystal viewed down the a- axis, showing S···S and other intermolecular short contacts. [Symmetry codes: (i) 1/2 + x,-y + 2,-1/2 + z; (ii) x, y, -1 + z; (iii) 1/2 + x 1 - y -1/2 + z].
Bottom Line: 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.The diffraction space of the crystal showed a nonmerohedral twinning.

View Article: PubMed Central - HTML - PubMed

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 π-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 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.

No MeSH data available.


Related in: MedlinePlus