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Information card for entry 7201329
Preview
| Coordinates | 7201329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H4 Cl3 O5 S5 |
|---|---|
| Calculated formula | C12 H4 Cl3 O5 S5 |
| SMILES | ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)S(=O)(=O)[O-].S1C=CSC1=C1SC=CS1 |
| Title of publication | A new anionic acceptor, 2-sulfo-3,5,6-trichloro-1,4-benzoquinone and its charge-transfer salts |
| Authors of publication | Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 2588 |
| a | 8.164 ± 0.002 Å |
| b | 9.5175 ± 0.0013 Å |
| c | 11.0589 ± 0.0013 Å |
| α | 79.876 ± 0.004° |
| β | 80.3547 ± 0.0009° |
| γ | 88.6647 ± 0.0012° |
| Cell volume | 833.9 ± 0.3 Å3 |
| Cell temperature | 295.1 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 significantly intense reflections | 0.0683 |
| Weighted residual factors for all reflections included in the refinement | 0.0542 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7201329.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7201329.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7201329.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7201329.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.