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Information card for entry 2242383
Preview
| Coordinates | 2242383.cif |
|---|---|
| Structure factors | 2242383.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (2<i>E</i>)-1,4-Bis(4-bromophenyl)but-2-ene-1,4-dione |
|---|---|
| Formula | C16 H10 Br2 O2 |
| Calculated formula | C16 H10 Br2 O2 |
| SMILES | Brc1ccc(cc1)C(=O)/C=C/C(=O)c1ccc(Br)cc1 |
| Title of publication | Synthesis and crystal structures of (2<i>E</i>)-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione and (2<i>E</i>)-1,4-bis(4-bromophenyl)but-2-ene-1,4-dione |
| Authors of publication | Lastovickova, Dominika N.; La Scala, John J.; Sausa, Rosario C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 352 - 356 |
| a | 14.4391 ± 0.0007 Å |
| b | 3.9937 ± 0.0002 Å |
| c | 12.7244 ± 0.0007 Å |
| α | 90° |
| β | 97.827 ± 0.005° |
| γ | 90° |
| Cell volume | 726.92 ± 0.07 Å3 |
| Cell temperature | 298 ± 0.1 K |
| Ambient diffraction temperature | 298 ± 0.1 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0602 |
| Weighted residual factors for all reflections included in the refinement | 0.065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206432 (current) | 2018-02-14 | cif/ hkl/ Adding structures of 2242382, 2242383 via cif-deposit CGI script. |
2242383.cif 2242383.hkl |
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Users of the data should acknowledge the original authors of the
structural data.