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Information card for entry 2021740
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| Coordinates | 2021740.cif |
|---|---|
| Structure factors | 2021740.hkl |
| Original IUCr paper | HTML |
| Chemical name | Poly[aquatris(μ~3~-4,4-diphenyl-2,5-dioxoimidazolidin-1-ido)trimethanoltrisodium(I)] |
|---|---|
| Formula | C16 H15.72 N2 Na O3.36 |
| Calculated formula | C16.0002 H15.7211 N2 Na1.0002 O3.36037 |
| SMILES | C1([O-])=[N]C(=O)NC1(c1ccccc1)c1ccccc1.[Na+].O.CO |
| Title of publication | A threefold superstructure of the anti-epileptic drug phenytoin sodium as a mixed methanol solvate hydrate |
| Authors of publication | Shah, Harsh S.; Chaturvedi, Kaushalendra; Zeller, Matthias; Bates, Simon; Morris, Kenneth |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 9 |
| a | 15.9687 ± 0.0003 Å |
| b | 18.7065 ± 0.0004 Å |
| c | 15.8249 ± 0.0004 Å |
| α | 90° |
| β | 106.077 ± 0.0012° |
| γ | 90° |
| Cell volume | 4542.31 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1462 |
| Weighted residual factors for all reflections included in the refinement | 0.1577 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283803 (current) | 2023-05-16 | cif/2: Fixing some Z values and formulae |
2021740.cif 2021740.hkl |
| 217428 | 2019-08-06 | cif/ hkl/ Adding structures of 2021740 via cif-deposit CGI script. |
2021740.cif 2021740.hkl |
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Users of the data should acknowledge the original authors of the
structural data.