Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242092
Preview
| Coordinates | 2242092.cif |
|---|---|
| Structure factors | 2242092.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Butyl-1-chloro-3-methyl-3<i>H</i>-2,1λ^4^-benzoxatellurole |
|---|---|
| Formula | C12 H17 Cl O Te |
| Calculated formula | C12 H17 Cl O Te |
| SMILES | [Te]1(Cl)(O[C@H](C)c3ccccc13)CCCC |
| Title of publication | 1-Butyl-1-chloro-3-methyl-3<i>H</i>-2,1λ^4^-benzoxatellurole: crystal structure and Hirshfeld analysis |
| Authors of publication | Zukerman-Schpector, Julio; Cunha, Rodrigo; Omori, Álvaro T.; Sousa Madureira, Lucas; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 564 - 568 |
| a | 8.3663 ± 0.0002 Å |
| b | 13.0442 ± 0.0004 Å |
| c | 12.5363 ± 0.0002 Å |
| α | 90° |
| β | 103.46 ± 0.002° |
| γ | 90° |
| Cell volume | 1330.53 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0282 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0742 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194502 (current) | 2017-03-25 | cif/ hkl/ Adding structures of 2242092 via cif-deposit CGI script. |
2242092.cif 2242092.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.