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Information card for entry 2242382
Preview
| Coordinates | 2242382.cif |
|---|---|
| Structure factors | 2242382.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>E</i>)-1,4-Bis(4-chlorophenyl)but-2-ene-1,4-dione |
|---|---|
| Formula | C16 H10 Cl2 O2 |
| Calculated formula | C16 H10 Cl2 O2 |
| SMILES | Clc1ccc(cc1)C(=O)/C=C/C(=O)c1ccc(Cl)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 | 3.9455 ± 0.0003 Å |
| b | 6.0809 ± 0.0005 Å |
| c | 14.6836 ± 0.0011 Å |
| α | 82.653 ± 0.006° |
| β | 88.638 ± 0.006° |
| γ | 84.601 ± 0.007° |
| Cell volume | 347.82 ± 0.05 Å3 |
| Cell temperature | 298 ± 0.1 K |
| Ambient diffraction temperature | 298 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.0997 |
| Weighted residual factors for all reflections included in the refinement | 0.1036 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| 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. |
2242382.cif 2242382.hkl |
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Users of the data should acknowledge the original authors of the
structural data.