Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242900
Preview
| Coordinates | 2242900.cif |
|---|---|
| Structure factors | 2242900.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene |
|---|---|
| Formula | C14 H12 Cl2 |
| Calculated formula | C14 H12 Cl2 |
| SMILES | c1(ccc(cc1)CCc1ccc(cc1)Cl)Cl |
| Title of publication | 1-Chloro-4-[2-(4-chlorophenyl)ethyl]benzene and its bromo analogue: crystal structure, Hirshfeld surface analysis and computational chemistry |
| Authors of publication | Jotani, Mukesh M.; Lee, See Mun; Lo, Kong Mun; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 623 - 630 |
| a | 26.6755 ± 0.0019 Å |
| b | 9.3259 ± 0.0007 Å |
| c | 10.0405 ± 0.0008 Å |
| α | 90° |
| β | 99.56 ± 0.004° |
| γ | 90° |
| Cell volume | 2463.1 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0897 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2242900.cif 2242900.hkl |
| 214626 | 2019-04-13 | cif/ hkl/ Adding structures of 2242900, 2242901 via cif-deposit CGI script. |
2242900.cif 2242900.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.