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Information card for entry 7204211
Preview
| Coordinates | 7204211.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 3a,5,5,6,7a-pentachloro-tetrahydro(1,3)dithiolo(4,5-b)(1,4)dithiin-2-one |
|---|---|
| Formula | C5 H Cl5 O S4 |
| Calculated formula | C5 H Cl5 O S4 |
| SMILES | S1[C@]2(SC(=O)S[C@]2(SC(Cl)(Cl)[C@H]1Cl)Cl)Cl.S1[C@@]2(SC(=O)S[C@@]2(SC(Cl)(Cl)[C@@H]1Cl)Cl)Cl |
| Title of publication | Polyhalogenated BEDT-TTF through chlorination (SO2Cl2, Cl2) and fluorination (®Selectfluor, XeF2) of 5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-one |
| Authors of publication | Olivier J. Dautel; Marc Fourmigué |
| Journal of publication | J. Chem. Soc., Perkin Trans. 1 |
| Year of publication | 2001 |
| Journal issue | 24 |
| Pages of publication | 3399 - 3402 |
| a | 6.5432 ± 0.0013 Å |
| b | 16.283 ± 0.003 Å |
| c | 11.42 ± 0.002 Å |
| α | 90° |
| β | 94.81 ± 0.03° |
| γ | 90° |
| Cell volume | 1212.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7204211.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7204211.cif |
| 180373 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/42. |
7204211.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204211.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204211.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204211.cif |
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