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Information card for entry 7114509
Preview
| Coordinates | 7114509.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-2-Phenylethylaza-18-crown-6.potassium tetra(4-chlorophenyl)borate |
|---|---|
| Formula | C44 H49 B Cl4 K N O5 |
| Calculated formula | C44 H49 B Cl4 K N O5 |
| SMILES | [K]12345([Cl]c6ccc([B](c7ccc(Cl)cc7)(c7ccc(Cl)cc7)c7ccc(Cl)cc7)cc6)[O]6CC[O]3CC[O]4CC[N]5(CC[O]1CC[O]2CC6)CCc1ccccc1 |
| Title of publication | ??-Donor, ??-donor, and anion competition in ??-complexation of alkali metal cations |
| Authors of publication | Hu, Jiaxin; Barbour, Leonard J.; Gokel, George W. |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 17 |
| Pages of publication | 1808 |
| a | 16.0216 ± 0.0017 Å |
| b | 13.3313 ± 0.0014 Å |
| c | 20.516 ± 0.002 Å |
| α | 90° |
| β | 91.629 ± 0.002° |
| γ | 90° |
| Cell volume | 4380.2 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1137 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0833 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7114509.cif |
| 180259 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/45. |
7114509.cif |
| 116821 | 2014-06-14 | cif/ Adding structures of 7114507, 7114508, 7114509 via cif-deposit CGI script. |
7114509.cif |
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Users of the data should acknowledge the original authors of the
structural data.