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Information card for entry 2239130
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| Coordinates | 2239130.cif |
|---|---|
| Structure factors | 2239130.hkl |
| Original IUCr paper | HTML |
| Common name | potassium 2,4-dichlorobenzoate hemihydrate |
|---|---|
| Chemical name | Poly[μ-aqua-bis(μ~5~-2,4-dichlorobenzoato)dipotassium] |
| Formula | C7 H4 Cl2 K O2.5 |
| Calculated formula | C7 H4 Cl2 K O2.5 |
| SMILES | O.c1(c(cc(cc1)Cl)Cl)C(=O)[O-].[K+] |
| Title of publication | Poly[μ-aqua-bis(μ~5~-2,4-dichlorobenzoato)dipotassium] |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | m23 |
| a | 31.52 ± 0.002 Å |
| b | 4.3407 ± 0.0003 Å |
| c | 12.7849 ± 0.0009 Å |
| α | 90° |
| β | 94.427 ± 0.006° |
| γ | 90° |
| Cell volume | 1744 ± 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 | 0.0355 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198932 (current) | 2017-07-23 | cif/2 Fixing a few Z values and formulae |
2239130.cif 2239130.hkl |
| 181891 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239130.cif 2239130.hkl |
| 181310 | 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 2/23/91. |
2239130.cif 2239130.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. |
2239130.cif 2239130.hkl |
| 105019 | 2014-03-11 | cif/ hkl/ Adding structures of 2239130 via cif-deposit CGI script. |
2239130.cif 2239130.hkl |
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Users of the data should acknowledge the original authors of the
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