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Information card for entry 2023497
Preview
| Coordinates | 2023497.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one |
|---|---|
| Formula | C11 H11 F O S2 |
| Calculated formula | C11 H11 F O S2 |
| Title of publication | Crystal structure and Hirshfeld-surface analysis of 1-(4-fluorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one |
| Authors of publication | Mohan Kumar, Thaluru M.; Bhaskar, Besagarahally L.; Bhavya, Papegowda; Divakara, Thayamma R.; Shankara Prasad, Holehundi J.; Yathirajan, Hemmige S.; Parkin, Sean |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | 6 |
| a | 7.6956 ± 0.0003 Å |
| b | 8.6895 ± 0.0004 Å |
| c | 8.9468 ± 0.0004 Å |
| α | 74.633 ± 0.002° |
| β | 83.237 ± 0.002° |
| γ | 73.008 ± 0.002° |
| Cell volume | 551.18 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0265 |
| Residual factor for significantly intense reflections | 0.0247 |
| Weighted residual factors for significantly intense reflections | 0.0632 |
| Weighted residual factors for all reflections included in the refinement | 0.0645 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299648 (current) | 2025-05-14 | cif/ Adding structures of 2023497 via cif-deposit CGI script. |
2023497.cif |
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Users of the data should acknowledge the original authors of the
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