Information card for entry 2242383
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 |
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https://www.crystallography.net/2242383.html