Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227731
Preview
| Coordinates | 2227731.cif |
|---|---|
| Structure factors | 2227731.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(2,5-Dichloro-3-thienyl)ethanone |
|---|---|
| Formula | C6 H4 Cl2 O S |
| Calculated formula | C6 H4 Cl2 O S |
| SMILES | c1(cc(c(s1)Cl)C(=O)C)Cl |
| Title of publication | 1-(2,5-Dichloro-3-thienyl)ethanone: infinite sheets mediated by O···Cl halogen bonds |
| Authors of publication | Harrison, William T. A.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Narayana, B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2480 |
| a | 13.098 ± 0.0003 Å |
| b | 7.179 ± 0.0001 Å |
| c | 16.329 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1535.42 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227731.cif 2227731.hkl |
| 181198 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/77. |
2227731.cif 2227731.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227731.cif 2227731.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227731.cif 2227731.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. | 2227731.cif 2227731.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227731.cif 2227731.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227731.cif 2227731.hkl |
| 4768 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227731 via cif-deposit CGI script. |
2227731.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.