Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1505159
Preview
| Coordinates | 1505159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | HT-TDA-HT |
|---|---|
| Formula | C22 H30 N2 S3 |
| Calculated formula | C22 H30 N2 S3 |
| SMILES | c1(c2cc(cs2)CCCCCC)nnc(c2cc(cs2)CCCCCC)s1 |
| Title of publication | Structural and Electronic Effects of 1,3,4-Thiadiazole Units Incorporated into Polythiophene Chains |
| Authors of publication | Pang, Hao; Skabara, Peter J.; Crouch, David J.; Duffy, Warren; Heeney, Martin; McCulloch, Iain; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B. |
| Journal of publication | Macromolecules |
| Year of publication | 2007 |
| Journal volume | 40 |
| Journal issue | 18 |
| Pages of publication | 6585 |
| a | 38.741 ± 0.004 Å |
| b | 12.0548 ± 0.0014 Å |
| c | 9.6188 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4492.1 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.1155 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1471 |
| Weighted residual factors for all reflections included in the refinement | 0.1965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505159.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505159.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505159.cif |
| 45382 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505159, 1505160, 1505161, 1505162 via cif-deposit CGI script. |
1505159.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.