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Information card for entry 2240250
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| Coordinates | 2240250.cif |
|---|---|
| Structure factors | 2240250.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(Dichloromethane)sulfonyl]pyridine |
|---|---|
| Formula | C6 H5 Cl2 N O2 S |
| Calculated formula | C6 H5 Cl2 N O2 S |
| SMILES | S(=O)(=O)(C(Cl)Cl)c1ncccc1 |
| Title of publication | Crystal structure of 2-[(dichloromethane)sulfonyl]pyridine |
| Authors of publication | Chen, Zhiqiu; Bolat, Hembat; Wan, Xing; Li, Ya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1272 |
| a | 9.9647 ± 0.001 Å |
| b | 12.2131 ± 0.0011 Å |
| c | 15.7158 ± 0.0015 Å |
| α | 90° |
| β | 108.483 ± 0.001° |
| γ | 90° |
| Cell volume | 1814 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.094 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240250.cif 2240250.hkl |
| 181902 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240250.cif 2240250.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240250.cif 2240250.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240250.cif 2240250.hkl |
| 127792 | 2014-11-22 | cif/ hkl/ Adding structures of 2240250 via cif-deposit CGI script. |
2240250.cif 2240250.hkl |
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Users of the data should acknowledge the original authors of the
structural data.