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Information card for entry 2241973
Preview
| Coordinates | 2241973.cif |
|---|---|
| Structure factors | 2241973.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (6<i>E</i>,20<i>E</i>)-3,24-Difluoro-13,14,28,29-tetrahydro-5<i>H</i>,\ 22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>] [1,4,12,15]tetraoxacyclodocosine-5,22-dione |
|---|---|
| Formula | C34 H26 F2 O6 |
| Calculated formula | C34 H26 F2 O6 |
| SMILES | Fc1cc2C(=O)C=Cc3c(OCCOc4c(C=CC(=O)c5c(OCCOc2cc1)ccc(F)c5)cccc4)cccc3 |
| Title of publication | Crystal structure of (6<i>E</i>,20<i>E</i>)-3,24-difluoro-13,14,28,29-tetrahydro-5<i>H</i>,22<i>H</i>-tetrabenzo[<i>e</i>,<i>j</i>,<i>p</i>,<i>u</i>][1,4,12,15]tetraoxacyclodocosine-5,22-dione |
| Authors of publication | Mohamed, Shaaban K.; Akkurt, Mehmet; Hawaiz, Farouq E.; Ayoob, Mzgin M.; Hosten, Eric |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 13 - 16 |
| a | 16.2618 ± 0.0007 Å |
| b | 11.6708 ± 0.0005 Å |
| c | 14.7359 ± 0.0007 Å |
| α | 90° |
| β | 96.945 ± 0.002° |
| γ | 90° |
| Cell volume | 2776.2 ± 0.2 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 | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
2241973.cif 2241973.hkl |
| 188985 | 2016-12-07 | cif/ hkl/ Adding structures of 2241973 via cif-deposit CGI script. |
2241973.cif 2241973.hkl |
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Users of the data should acknowledge the original authors of the
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