Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2226239
Preview
| Coordinates | 2226239.cif |
|---|---|
| Structure factors | 2226239.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2,3-(3,6,9-Trioxaundecane-1,11-diyldisulfanyl)-1,4,5,8-tetrathiafulvalene- 6,7-dicarbonitrile |
|---|---|
| Formula | C16 H16 N2 O3 S6 |
| Calculated formula | C16 H16 N2 O3 S6 |
| SMILES | C(#N)C1=C(C#N)SC(=C2SC3=C(S2)SCCOCCOCCOCCS3)S1 |
| Title of publication | 2,3-(3,6,9-Trioxaundecane-1,11-diyldisulfanyl)-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile |
| Authors of publication | Hou, Rui-Bin; Li, Bao; Chen, Tie; Yin, Bing-Zhu; Wu, Li-Xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 6 |
| Pages of publication | o1379 |
| a | 8.3 ± 0.005 Å |
| b | 9.186 ± 0.005 Å |
| c | 13.892 ± 0.01 Å |
| α | 100.42 ± 0.03° |
| β | 92.31 ± 0.03° |
| γ | 95.6 ± 0.02° |
| Cell volume | 1034.9 ± 1.1 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.0883 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2226239.cif 2226239.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2226239.cif 2226239.hkl |
| 181183 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/62. |
2226239.cif 2226239.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226239.cif 2226239.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226239.cif 2226239.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2226239.cif 2226239.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226239.cif 2226239.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226239.cif 2226239.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226239.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.