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Information card for entry 1513065
Preview
| Coordinates | 1513065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | potassium violurate dihydrate |
|---|---|
| Formula | C4 H2 K N3 O6 |
| Calculated formula | C4 H6 K N3 O6 |
| SMILES | [K+].N1C(=O)C(=N\[O-])/C(=O)NC1=O.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 | 11.296 ± 0.005 Å |
| b | 11.981 ± 0.004 Å |
| c | 6.493 ± 0.003 Å |
| α | 90° |
| β | 105.347 ± 0.013° |
| γ | 90° |
| Cell volume | 847.4 ± 0.6 Å3 |
| Cell temperature | 199 ± 2 K |
| Ambient diffraction temperature | 199 ± 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 | 0.1134 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1485 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 189207 (current) | 2016-12-18 | cif/1 (antanas@kurmis) Marking attached hydrogen atoms. |
1513065.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1513065.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. |
1513065.cif |
| 91402 | 2013-12-13 | cif/ Adding structures of 1513065 via cif-deposit CGI script. |
1513065.cif |
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Users of the data should acknowledge the original authors of the
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