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Information card for entry 2242527
Preview
| Coordinates | 2242527.cif |
|---|---|
| Structure factors | 2242527.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | μ-4,5-Dihydroxybenzene-1,3-disulfonato-bis[aqualithium(I)] hemihydrate |
|---|---|
| Formula | C12 H18 Li4 O21 S4 |
| Calculated formula | C12 H18 Li4 O21 S4 |
| Title of publication | Crystal structures of sodium-, lithium-, and ammonium 4,5-dihydroxybenzene-1,3-disulfonate (tiron) hydrates |
| Authors of publication | Herbst-Gervasoni, Corey J.; Gau, Michael R.; Zdilla, Michael J.; Valentine, Ann M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 7 |
| Pages of publication | 918 - 925 |
| a | 9.5847 ± 0.0018 Å |
| b | 7.4498 ± 0.0015 Å |
| c | 17.599 ± 0.004 Å |
| α | 90° |
| β | 102.997 ± 0.004° |
| γ | 90° |
| Cell volume | 1224.4 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.054 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242527.cif 2242527.hkl |
| 208217 | 2018-06-08 | cif/ hkl/ Adding structures of 2242525, 2242526, 2242527 via cif-deposit CGI script. |
2242527.cif 2242527.hkl |
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.