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Information card for entry 7052348
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| Coordinates | 7052348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | chloromethyl p-chlorophenyl sulfoxide |
|---|---|
| Chemical name | chloromethyl p-chlorophenyl sulfoxide |
| Formula | C7 H6 Cl2 O S |
| Calculated formula | C7 H6 Cl2 O S |
| SMILES | Clc1ccc(S(=O)CCl)cc1 |
| Title of publication | Self-assemblies of chiral p-haloaryl sulfoxides through C?H?O short contacts and halogen involving interactions |
| Authors of publication | Naso, Francesco; Cardellicchio, Cosimo; Capozzi, Maria Annunziata M.; Capitelli, Francesco; Bertolasi, Valerio |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2006 |
| Journal volume | 30 |
| Journal issue | 12 |
| Pages of publication | 1782 |
| a | 4.6262 ± 0.0001 Å |
| b | 9.2833 ± 0.0003 Å |
| c | 20.717 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 889.72 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052348.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. |
7052348.cif |
| 180077 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/23. |
7052348.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052348.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052348.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7052348.cif |
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Users of the data should acknowledge the original authors of the
structural data.