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Information card for entry 4114456
Preview
| Coordinates | 4114456.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C6 H4 Cl2 O2 S |
|---|---|
| Calculated formula | C6 H4 Cl2 O2 S |
| SMILES | Clc1sc(Cl)c2OCCOc12 |
| Title of publication | Solid-State Synthesis of a Conducting Polythiophene via an Unprecedented Heterocyclic Coupling Reaction |
| Authors of publication | Hong Meng; Dmitrii F. Perepichka; Michael Bendikov; Fred Wudl; Grant Z. Pan; Wenjiang Yu; Wenjian Dong; Stuart Brown |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 15151 - 15162 |
| a | 5.1098 ± 0.0008 Å |
| b | 7.7988 ± 0.0012 Å |
| c | 20.306 ± 0.003 Å |
| α | 90° |
| β | 93.751 ± 0.003° |
| γ | 90° |
| Cell volume | 807.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0465 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114456.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4114456.cif |
| 178915 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/44. |
4114456.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114456.cif |
| 67782 | 2012-10-04 | cif/ Adding structures of 4114456 via cif-deposit CGI script. |
4114456.cif |
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Users of the data should acknowledge the original authors of the
structural data.