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Information card for entry 2244025
Preview
| Coordinates | 2244025.cif |
|---|---|
| Structure factors | 2244025.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Bromo-2-(phenylsulfanyl)benzo[<i>b</i>]thiophene |
|---|---|
| Formula | C14 H9 Br S2 |
| Calculated formula | C14 H9 Br S2 |
| SMILES | c1(c(c2ccccc2s1)Br)Sc1ccccc1 |
| Title of publication | Crystal structures of 3-halo-2-organochalcogenylbenzo[<i>b</i>]chalcogenophenes |
| Authors of publication | Luz, Eduardo Q.; Santana, Francielli S.; Silverio, Gabriel L.; Tullio, Suelen C. M. C.; Iodice, Bianca; Prola, Liziê D. T.; Barbosa, Ronilson V.; Rampon, Daniel S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 |
| a | 8.2471 ± 0.0008 Å |
| b | 9.9562 ± 0.0008 Å |
| c | 15.7601 ± 0.0014 Å |
| α | 90° |
| β | 98.967 ± 0.003° |
| γ | 90° |
| Cell volume | 1278.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0684 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272546 (current) | 2022-02-04 | cif/ hkl/ Adding structures of 2244025, 2244026, 2244027, 2244028 via cif-deposit CGI script. |
2244025.cif 2244025.hkl |
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Users of the data should acknowledge the original authors of the
structural data.