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Information card for entry 7208893
Preview
| Coordinates | 7208893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H10 N2 O4 |
|---|---|
| Calculated formula | C6 H10 N2 O4 |
| SMILES | C1=C([O-])C(=O)C=C([O-])C1=O.[NH4+].[NH4+] |
| Title of publication | Face-to-face stacking of dianionic quinoid rings in crystals of alkali salts of 2,5-dihydroxyquinone in view of π-system polarization |
| Authors of publication | Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Stare, Jernej |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 1 |
| Pages of publication | 135 |
| a | 8.2507 ± 0.0009 Å |
| b | 12.4085 ± 0.0013 Å |
| c | 7.0259 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 719.3 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 72 |
| Hermann-Mauguin space group symbol | I b a m |
| Hall space group symbol | -I 2 2c |
| Residual factor for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.1873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54179 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208893.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7208893.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208893.cif |
| 73538 | 2013-02-20 | cif/ Adding structures of 7208890, 7208891, 7208892, 7208893, 7208894 via cif-deposit CGI script. |
7208893.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.