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Information card for entry 1513067
Preview
| Coordinates | 1513067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 5-sulfosalicylate potassium tetrahydrate |
|---|---|
| Formula | C7 H3 K2 O7.5 S |
| Calculated formula | C7 H3 K2 O7.5 S |
| SMILES | S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)[O-].[K+].[K+].O.O |
| Title of publication | Crystal structures and physical properties of 5-sulfosalicylate and violurate metal-organic crystals experimental vs. theoretical study |
| Authors of publication | Storp, Jüergen; Stolle, Cornelia; Ivanova, Bojidarka; Spiteller, Michael |
| Journal of publication | Journal of Coordination Chemistry |
| Year of publication | 2012 |
| Journal volume | 65 |
| Pages of publication | 2055 |
| a | 7.4067 ± 0.0015 Å |
| b | 11.291 ± 0.003 Å |
| c | 27.061 ± 0.006 Å |
| α | 90° |
| β | 97.024 ± 0.007° |
| γ | 90° |
| Cell volume | 2246.1 ± 0.9 Å3 |
| Cell temperature | 204 ± 2 K |
| Ambient diffraction temperature | 204 ± 2 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 | 0.0982 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1792 |
| Weighted residual factors for all reflections included in the refinement | 0.1958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 186650 (current) | 2016-09-20 | Fixing some Z values and formulae |
1513067.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513067.cif |
| 91915 | 2013-12-19 | cif/1/51/30/ Fixing bibliographies for CIFs 1513064-1513067 and 1513069-1513075: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513067.cif |
| 91406 | 2013-12-13 | cif/ Adding structures of 1513067 via cif-deposit CGI script. |
1513067.cif |
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Users of the data should acknowledge the original authors of the
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