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Information card for entry 7052477
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| Coordinates | 7052477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | tropolonate, 2,6-diaminopyridinium, hydrate |
|---|---|
| Formula | C24 H30 N6 O6 |
| Calculated formula | C12 H15 N3 O3 |
| SMILES | O=c1c([O-])ccccc1.[nH+]1c(N)cccc1N.O |
| Title of publication | Hydrogen-bonded supramolecular structures in co-crystals of ??- or ??-diketone enols with 2,6-diaminopyridine or 2,4-diaminopyrimidine |
| Authors of publication | Bertolasi, Valerio; Pretto, Loretta; Gilli, Paola; Ferretti, Valeria; Gilli, Gastone |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2002 |
| Journal volume | 26 |
| Journal issue | 11 |
| Pages of publication | 1559 |
| a | 10.376 ± 0.003 Å |
| b | 17.697 ± 0.002 Å |
| c | 14.647 ± 0.003 Å |
| α | 90° |
| β | 109.23 ± 0.02° |
| γ | 90° |
| Cell volume | 2539.5 ± 1 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0967 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7052477.cif |
| 180078 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/24. |
7052477.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052477.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052477.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7052477.cif |
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