Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242806
Preview
| Coordinates | 2242806.cif |
|---|---|
| Structure factors | 2242806.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1-(3-Bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
|---|---|
| Formula | C15 H10 Br F O |
| Calculated formula | C15 H10 Br F O |
| SMILES | Brc1cccc(c1)C(=O)/C=C/c1ccc(F)cc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of (2<i>E</i>)-1-(3-bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one |
| Authors of publication | Atioğlu, Zeliha; Bindya, S.; Akkurt, Mehmet; Chidan Kumar, C. S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 146 - 149 |
| a | 5.9255 ± 0.0006 Å |
| b | 7.5867 ± 0.0008 Å |
| c | 14.1427 ± 0.0015 Å |
| α | 89.774 ± 0.002° |
| β | 82.671 ± 0.002° |
| γ | 87.712 ± 0.002° |
| Cell volume | 630.09 ± 0.11 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0455 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213104 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2242806 via cif-deposit CGI script. |
2242806.cif 2242806.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.