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Information card for entry 1505161
Preview
| Coordinates | 1505161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | EDTT-TDA-EDTT |
|---|---|
| Formula | C14 H10 N2 S7 |
| Calculated formula | C14 H10 N2 S7 |
| SMILES | c1(c2c3c(cs2)SCCS3)nnc(c2c3c(cs2)SCCS3)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 | 9.0402 ± 0.0002 Å |
| b | 15.3519 ± 0.0005 Å |
| c | 11.8801 ± 0.0004 Å |
| α | 90° |
| β | 91.095 ± 0.002° |
| γ | 90° |
| Cell volume | 1648.47 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0337 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0676 |
| Weighted residual factors for all reflections included in the refinement | 0.07 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1505161.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. |
1505161.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505161.cif |
| 45382 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505159, 1505160, 1505161, 1505162 via cif-deposit CGI script. |
1505161.cif |
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Users of the data should acknowledge the original authors of the
structural data.