Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239550
Preview
| Coordinates | 2239550.cif |
|---|---|
| Structure factors | 2239550.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-chlorobutanoyl)-3-(3-chlorophenyl)thiourea |
|---|---|
| Formula | C11 H12 Cl2 N2 O S |
| Calculated formula | C11 H12 Cl2 N2 O S |
| SMILES | ClCCCC(=O)NC(=S)Nc1cccc(c1)Cl |
| Title of publication | 1-(4-Chlorobutanoyl)-3-(3-chlorophenyl)thiourea |
| Authors of publication | Abosadiya, Hamza M.; Hasbullah, Siti Aishah; Yamin, Bohari M.; Fadzil, Adibatul H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o675 |
| a | 14.7762 ± 0.0008 Å |
| b | 10.94 ± 0.0006 Å |
| c | 17.8153 ± 0.001 Å |
| α | 90° |
| β | 111.327 ± 0.002° |
| γ | 90° |
| Cell volume | 2682.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0754 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1438 |
| Weighted residual factors for all reflections included in the refinement | 0.1623 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239550.cif 2239550.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239550.cif 2239550.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239550.cif 2239550.hkl |
| 113927 | 2014-05-18 | cif/ hkl/ Adding structures of 2239550 via cif-deposit CGI script. |
2239550.cif 2239550.hkl |
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.