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Information card for entry 8105024
Preview
| Coordinates | 8105024.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H6 Cl I O2 |
|---|---|
| Calculated formula | C8 H6 Cl I O2 |
| SMILES | c1(cc(c(cc1C(=O)C)I)Cl)O |
| Title of publication | Crystal structure of 1-(4-chloro-2-hydroxy-5-iodophenyl)ethan-1-one, C8H6ClIO2 |
| Authors of publication | Mphahlele, Malose J. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 81 - 83 |
| a | 13.3204 ± 0.0007 Å |
| b | 7.2517 ± 0.0004 Å |
| c | 18.5627 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1793.07 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0222 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0471 |
| Weighted residual factors for all reflections included in the refinement | 0.0483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274336 (current) | 2022-04-05 | cif/ Adding structures of 8105024 via cif-deposit CGI script. |
8105024.cif |
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Users of the data should acknowledge the original authors of the
structural data.