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 molecu...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2012-03-01
|
| Series: | Acta Crystallographica Section E |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S1600536812005703 |
| _version_ | 1818958041274384384 |
|---|---|
| author | Qi Fang Ao Li Li-Xia Fan Li Liu Hua-Wen Wen |
| author_facet | Qi Fang Ao Li Li-Xia Fan Li Liu Hua-Wen Wen |
| author_sort | Qi Fang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-20T11:19:26Z |
| format | Article |
| id | doaj.art-ae53c67ec696480dacfc61b84c9e0e9b |
| institution | Directory Open Access Journal |
| issn | 1600-5368 |
| language | English |
| last_indexed | 2024-12-20T11:19:26Z |
| publishDate | 2012-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E |
| spelling | doaj.art-ae53c67ec696480dacfc61b84c9e0e9b2022-12-21T19:42:33ZengInternational Union of CrystallographyActa Crystallographica Section E1600-53682012-03-01683o721o72110.1107/S16005368120057035-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-oneQi FangAo LiLi-Xia FanLi LiuHua-Wen WenThe 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.http://scripts.iucr.org/cgi-bin/paper?S1600536812005703 |
| spellingShingle | Qi Fang Ao Li Li-Xia Fan Li Liu Hua-Wen Wen 5-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one Acta Crystallographica Section E |
| title | 5-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one |
| title_full | 5-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one |
| title_fullStr | 5-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one |
| title_full_unstemmed | 5-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one |
| title_short | 5-Sulfanylidene-2H,5H-1,3-dithiolo[4,5-d][1,3]dithiol-2-one |
| title_sort | 5 sulfanylidene 2h 5h 1 3 dithiolo 4 5 d 1 3 dithiol 2 one |
| url | http://scripts.iucr.org/cgi-bin/paper?S1600536812005703 |
| work_keys_str_mv | AT qifang 5sulfanylidene2h5h13dithiolo45d13dithiol2one AT aoli 5sulfanylidene2h5h13dithiolo45d13dithiol2one AT lixiafan 5sulfanylidene2h5h13dithiolo45d13dithiol2one AT liliu 5sulfanylidene2h5h13dithiolo45d13dithiol2one AT huawenwen 5sulfanylidene2h5h13dithiolo45d13dithiol2one |