Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241137
Preview
| Coordinates | 2241137.cif |
|---|---|
| Structure factors | 2241137.hkl |
| Original IUCr paper | HTML |
| Common name | ammonium (3,5-dichlorophenoxy)acetate hemihydrate |
|---|---|
| Chemical name | Ammonium (3,5-dichlorophenoxy)acetate hemihydrate |
| Formula | C8 H10 Cl2 N O3.5 |
| Calculated formula | C8 H10 Cl2 N O3.5 |
| SMILES | [NH4+].Clc1cc(cc(c1)Cl)OCC(=O)[O-].O |
| Title of publication | Crystal structure of ammonium (3,5-dichlorophenoxy)acetate hemihydrate |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o717 - o718 |
| a | 39.818 ± 0.003 Å |
| b | 4.344 ± 0.0004 Å |
| c | 12.7211 ± 0.0008 Å |
| α | 90° |
| β | 98.098 ± 0.005° |
| γ | 90° |
| Cell volume | 2178.4 ± 0.3 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.079 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241137.cif 2241137.hkl |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
2241137.cif 2241137.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241137.cif 2241137.hkl |
| 158387 | 2015-09-26 | cif/ hkl/ Adding structures of 2241137 via cif-deposit CGI script. |
2241137.cif 2241137.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.