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Information card for entry 2241934
Preview
| Coordinates | 2241934.cif |
|---|---|
| Structure factors | 2241934.hkl |
| Original paper (by DOI) | HTML |
| Common name | Acetatoaqua(18-crown-6)potassium acetic acid monosolvate |
|---|---|
| Chemical name | (Acetato-κ^2^<i>O</i>,<i>O</i>')aqua(1,4,7,10,13,16-hexaoxacyclooctadecane-\ κ^6^<i>O</i>)potassium acetic acid monosolvate |
| Formula | C16 H33 K O11 |
| Calculated formula | C16 H33 K O11 |
| SMILES | C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]123456(OC(=[O]1)C)[OH2].C(=O)(C)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 | 11.3233 ± 0.0001 Å |
| b | 8.545 ± 0.0001 Å |
| c | 23.3869 ± 0.0003 Å |
| α | 90° |
| β | 99.053 ± 0.001° |
| γ | 90° |
| Cell volume | 2234.67 ± 0.04 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2241934.cif 2241934.hkl |
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Users of the data should acknowledge the original authors of the
structural data.