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Information card for entry 2241153
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| Coordinates | 2241153.cif |
|---|---|
| Structure factors | 2241153.hkl |
| Original IUCr paper | HTML |
| Common name | potassium (3,5-dichlorophenoxy)acetate hemihydrate |
|---|---|
| Chemical name | Poly[μ-aqua-bis[μ~3~-2-(3,5-dichlorophenoxy)acetato]dipotassium] |
| Formula | C8 H6 Cl2 K O3.5 |
| Calculated formula | C8 H6 Cl2 K O3.5 |
| SMILES | O.c1(cc(cc(c1)Cl)Cl)OCC(=O)[O-].[K+] |
| Title of publication | Crystal structures of the potassium and rubidium salts of (3,5-dichlorophenoxy)acetic acid: two isotypic coordination polymers |
| 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 | 1177 - 1180 |
| a | 39.274 ± 0.002 Å |
| b | 4.3327 ± 0.0003 Å |
| c | 12.4234 ± 0.001 Å |
| α | 90° |
| β | 99.363 ± 0.006° |
| γ | 90° |
| Cell volume | 2085.8 ± 0.2 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 | 0.0367 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196234 (current) | 2017-05-05 | cif/2 Fixing Z values and formulae |
2241153.cif 2241153.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241153.cif 2241153.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. |
2241153.cif 2241153.hkl |
| 158401 | 2015-09-26 | cif/ hkl/ Adding structures of 2241153, 2241154 via cif-deposit CGI script. |
2241153.cif 2241153.hkl |
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Users of the data should acknowledge the original authors of the
structural data.