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Information card for entry 4301079
Preview
| Coordinates | 4301079.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H6 Cl4 S2 |
|---|---|
| Calculated formula | C12 H6 Cl4 S2 |
| SMILES | Sc1c(Cl)cc(Cl)cc1c1cc(Cl)cc(Cl)c1S |
| Title of publication | Synthesis and Coordination Properties of Chelating Dithiophenolate Ligands |
| Authors of publication | Joachim Ballmann; Michael G. G. Fuchs; Sebastian Dechert; Michael John; Franc Meyer |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 90 - 99 |
| a | 13.4957 ± 0.0006 Å |
| b | 13.4293 ± 0.0005 Å |
| c | 7.6701 ± 0.0003 Å |
| α | 90° |
| β | 99.86 ± 0.003° |
| γ | 90° |
| Cell volume | 1369.58 ± 0.1 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0278 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4301079.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. |
4301079.cif |
| 179048 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10. |
4301079.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301079.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301079.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301079.cif |
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Users of the data should acknowledge the original authors of the
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