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Information card for entry 2242338
Preview
| Coordinates | 2242338.cif |
|---|---|
| Structure factors | 2242338.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Prop-2-en-1-yl 2,3,4,5-tetrachloro-6-[2,7-dichloro-6-hydroxy-3-oxo-4-(prop-2-en-1-yl)-3<i>H</i>-xanthen-9-yl]benzoate |
|---|---|
| Formula | C26 H14 Cl6 O5 |
| Calculated formula | C26 H14 Cl6 O5 |
| Title of publication | Crystal structure of 4'-allyl-4,5,6,7,2',7'-hexachlorofluorescein allyl ester unknown solvate |
| Authors of publication | Wang, Lili; Filatov, Alexander S.; Engel, Gregory S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 83 - 87 |
| a | 41.432 ± 0.002 Å |
| b | 41.432 ± 0.002 Å |
| c | 7.7844 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 13362.8 ± 1.4 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0668 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| 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 | Yes |
| 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. |
2242338.cif 2242338.hkl |
| 205719 | 2018-01-26 | cif/ hkl/ Adding structures of 2242338 via cif-deposit CGI script. |
2242338.cif 2242338.hkl |
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Users of the data should acknowledge the original authors of the
structural data.