Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239842
Preview
| Coordinates | 2239842.cif |
|---|---|
| Structure factors | 2239842.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Chloro-2-iodoaniline |
|---|---|
| Chemical name | 4-Chloro-2-iodoaniline |
| Formula | C6 H5 Cl I N |
| Calculated formula | C6 H5 Cl I N |
| SMILES | Ic1c(ccc(c1)Cl)N |
| Title of publication | Crystal structure of 4-chloro-2-iodoaniline |
| Authors of publication | Quinn, Taylor R.; Tanski, Joseph M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o944 - o945 |
| a | 4.1538 ± 0.0004 Å |
| b | 11.3685 ± 0.0011 Å |
| c | 15.855 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 748.71 ± 0.13 Å3 |
| Cell temperature | 125 ± 2 K |
| Ambient diffraction temperature | 125 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0382 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0508 |
| Weighted residual factors for all reflections included in the refinement | 0.0534 |
| 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 |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239842.cif 2239842.hkl |
| 181317 | 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 2/23/98. |
2239842.cif 2239842.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. |
2239842.cif 2239842.hkl |
| 121824 | 2014-08-10 | cif/ hkl/ Adding structures of 2239842 via cif-deposit CGI script. |
2239842.cif 2239842.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.