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Information card for entry 2241738
Preview
| Coordinates | 2241738.cif |
|---|---|
| Structure factors | 2241738.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis(7-diethylamino-3-formyl-2-oxo-2<i>H</i>-chromen-4-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)zinc(II) dimethyl sulfoxide disolvate |
|---|---|
| Formula | C32 H44 N2 O12 S2 Zn |
| Calculated formula | C32 H44 N2 O12 S2 Zn |
| SMILES | C1C2C(=O)Oc3cc(ccc3C=2O[Zn]2([O]=1)(OC1=C(C(=O)Oc3cc(ccc13)N(CC)CC)C=[O]2)([OH2])[OH2])N(CC)CC.O=S(C)C.O=S(C)C |
| Title of publication | Crystal structure of diaquabis(7-diethylamino-3-formyl-2-oxo-2<i>H</i>-chromen-4-olato-κ^2^<i>O</i>^3^,<i>O</i>^4^)zinc(II) dimethyl sulfoxide disolvate |
| Authors of publication | Davis, Aaron B.; Fronczek, Frank R.; Wallace, Karl J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 1032 - 1036 |
| a | 5.2704 ± 0.0002 Å |
| b | 20.2885 ± 0.0008 Å |
| c | 16.0314 ± 0.0008 Å |
| α | 90° |
| β | 94.21 ± 0.002° |
| γ | 90° |
| Cell volume | 1709.59 ± 0.13 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 6 |
| 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2241738.cif 2241738.hkl |
| 183937 | 2016-06-26 | cif/ hkl/ Adding structures of 2241738 via cif-deposit CGI script. |
2241738.cif 2241738.hkl |
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