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Information card for entry 2022800
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| Coordinates | 2022800.cif |
|---|---|
| Structure factors | 2022800.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Bromophenyl)but-3-yn-1-one |
|---|---|
| Formula | C10 H7 Br O |
| Calculated formula | C10 H7 Br O |
| Title of publication | Crystal structure of 1-(4-bromophenyl)but-3-yn-1-one |
| Authors of publication | Siddiqui, Shaziyaparveen K.; Ramana, C. V.; Gonnade, Rajesh G. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 7 |
| a | 4.471 ± 0.002 Å |
| b | 9.032 ± 0.004 Å |
| c | 21.652 ± 0.011 Å |
| α | 90° |
| β | 92.252 ± 0.008° |
| γ | 90° |
| Cell volume | 873.7 ± 0.7 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0656 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1281 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284700 (current) | 2023-06-29 | cif/ hkl/ Adding structures of 2022800 via cif-deposit CGI script. |
2022800.cif 2022800.hkl |
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