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Information card for entry 2241933
Preview
| Coordinates | 2241933.cif |
|---|---|
| Structure factors | 2241933.hkl |
| Original IUCr paper | HTML |
| Common name | (18-Crown-6)potassium acetate dihydrate |
|---|---|
| Chemical name | (Acetato-κ^2^<i>O</i>,<i>O</i>')(1,4,7,10,13,16-hexaoxacyclooctadecane-\ κ^6^<i>O</i>)potassium dihydrate |
| Formula | C14 H31 K O10 |
| Calculated formula | C14 H31 K O10 |
| SMILES | C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]123456OC(=[O]1)C.O.O |
| Title of publication | Crystal structures of two solvates of (18-crown-6)potassium acetate |
| Authors of publication | Liebing, Phil; Zaeni, Ahmad; Olbrich, Falk; Edelmann, Frank T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 12 |
| Pages of publication | 1757 - 1761 |
| a | 11.683 ± 0.002 Å |
| b | 8.594 ± 0.002 Å |
| c | 20.083 ± 0.004 Å |
| α | 90° |
| β | 100.59 ± 0.03° |
| γ | 90° |
| Cell volume | 1982.1 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 188332 (current) | 2016-11-09 | cif/ hkl/ Adding structures of 2241933, 2241934 via cif-deposit CGI script. |
2241933.cif 2241933.hkl |
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Users of the data should acknowledge the original authors of the
structural data.