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Information card for entry 2242788
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| Coordinates | 2242788.cif |
|---|---|
| Structure factors | 2242788.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-1-(4-Bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C15 H10 Br F O |
| Calculated formula | C15 H10 Br F O |
| SMILES | Brc1ccc(cc1)C(=O)/C=C/c1cc(F)ccc1 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and DFT studies of (<i>E</i>)-1-(4-bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one |
| Authors of publication | Zaini, Muhamad Fikri; Razak, Ibrahim Abdul; Anis, Mohamad Zahid; Arshad, Suhana |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 58 - 63 |
| a | 6.009 ± 0.0004 Å |
| b | 10.8695 ± 0.0007 Å |
| c | 20.5616 ± 0.0012 Å |
| α | 102.803 ± 0.001° |
| β | 96.938 ± 0.001° |
| γ | 97.276 ± 0.001° |
| Cell volume | 1283.57 ± 0.14 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1417 |
| Weighted residual factors for all reflections included in the refinement | 0.1581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212637 (current) | 2018-12-18 | cif/ hkl/ Adding structures of 2242788 via cif-deposit CGI script. |
2242788.cif 2242788.hkl |
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Users of the data should acknowledge the original authors of the
structural data.