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Information card for entry 2019965
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| Coordinates | 2019965.cif |
|---|---|
| Structure factors | 2019965.hkl |
| Original IUCr paper | HTML |
| Common name | potassium 4-nitrobenzoate dihydrate |
|---|---|
| Chemical name | Poly[μ~2~-aqua-aqua-μ~3~-(4-nitrobenzoato)-potassium] |
| Formula | C7 H8 K N O6 |
| Calculated formula | C7 H8 K N O6 |
| SMILES | [K+].O.O.[O-]C(=O)c1ccc(N(=O)=O)cc1 |
| Title of publication | The structures of the isomorphous potassium and rubidium salts of 4-nitrobenzoic acid and an overview of the metal complex stereochemistries of the alkali metal salt series with this ligand |
| Authors of publication | Smith, Graham |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| a | 5.8217 ± 0.0004 Å |
| b | 6.9692 ± 0.0005 Å |
| c | 23.8602 ± 0.0016 Å |
| α | 90° |
| β | 97.299 ± 0.006° |
| γ | 90° |
| Cell volume | 960.23 ± 0.12 Å3 |
| Cell temperature | 200 ± 1 K |
| Ambient diffraction temperature | 200 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.033 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0712 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019965.cif 2019965.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. |
2019965.cif 2019965.hkl |
| 137439 | 2015-05-28 | cif/ hkl/ Adding structures of 2019965, 2019966 via cif-deposit CGI script. |
2019965.cif 2019965.hkl |
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Users of the data should acknowledge the original authors of the
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