Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237458
Preview
| Coordinates | 2237458.cif |
|---|---|
| Structure factors | 2237458.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(5-Bromo-2-chlorophenyl)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane |
|---|---|
| Formula | C17 H14 Br Cl3 O |
| Calculated formula | C17 H14 Br Cl3 O |
| SMILES | Brc1ccc(Cl)c(c1)C1(C(Cl)(Cl)C1)c1ccc(OCC)cc1 |
| Title of publication | 1-(5-Bromo-2-chlorophenyl)-2,2-dichloro-1-(4-ethoxyphenyl)cyclopropane |
| Authors of publication | Han, Shuwen; Shi, Yongheng; Yuli, Wang; Zhao, Guilong; Xu, Weiren |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o405 |
| a | 27.447 ± 0.013 Å |
| b | 8.886 ± 0.004 Å |
| c | 28.861 ± 0.014 Å |
| α | 90° |
| β | 98.348 ± 0.008° |
| γ | 90° |
| Cell volume | 6964 ± 6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0811 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1688 |
| Weighted residual factors for all reflections included in the refinement | 0.1801 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181296 (current) | 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 2/23/74. |
2237458.cif 2237458.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. |
2237458.cif 2237458.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237458.cif 2237458.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237458.cif 2237458.hkl |
| 78739 | 2013-04-02 | cif/ Adding structures of 2237458 via cif-deposit CGI script. |
2237458.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.