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Information card for entry 2104971
Preview
| Coordinates | 2104971.cif |
|---|---|
| Structure factors | 2104971.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | ethyl chlorothioformate |
|---|---|
| Formula | C3 H5 Cl O S |
| Calculated formula | C3 H5 Cl O S |
| SMILES | S(C(=O)Cl)CC |
| Title of publication | Conformational preference of chlorothioformate species: molecular structure of ethyl chlorothioformate, ClC(O)SCH~2~CH~3~, in the solid phase and NBO analysis |
| Authors of publication | Rodríguez Pirani, Lucas; Erben, Mauricio F.; Boese, Roland; Pozzi, C. Gustavo; Fantoni, Adolfo C.; Della Védova, Carlos O. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | 350 - 356 |
| a | 9.4763 ± 0.0006 Å |
| b | 5.8288 ± 0.0004 Å |
| c | 11.0764 ± 0.0007 Å |
| α | 90° |
| β | 112.853 ± 0.001° |
| γ | 90° |
| Cell volume | 563.79 ± 0.06 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0194 |
| Residual factor for significantly intense reflections | 0.0183 |
| Weighted residual factors for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections included in the refinement | 0.0497 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2104971.cif 2104971.hkl |
| 201972 | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2104971.cif 2104971.hkl |
| 180908 | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/49. |
2104971.cif 2104971.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2104971.cif 2104971.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2104971.cif 2104971.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2104971.cif 2104971.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2104971.cif 2104971.hkl |
| 27168 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2104971 via cif-deposit CGI script. |
2104971.cif |
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Users of the data should acknowledge the original authors of the
structural data.