Information card for entry 2018104
| Chemical name |
1,5-dianilinopentane-1,3,5-trione |
| Formula |
C17 H16 N2 O3 |
| Calculated formula |
C17 H16 N2 O3 |
| SMILES |
O=C(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1 |
| Title of publication |
1,5-Dianilinopentane-1,3,5-trione: a crystal structure containing two polymorphic domains |
| Authors of publication |
Bats, Jan W.; Brüning, Jürgen; Schmidt, Martin U. |
| Journal of publication |
Acta Crystallographica Section C |
| Year of publication |
2011 |
| Journal volume |
67 |
| Journal issue |
6 |
| Pages of publication |
o212 - o218 |
| a |
17.6547 ± 0.0005 Å |
| b |
9.864 ± 0.0003 Å |
| c |
33.3982 ± 0.0008 Å |
| α |
90° |
| β |
101.56 ± 0.001° |
| γ |
90° |
| Cell volume |
5698.2 ± 0.3 Å3 |
| Cell temperature |
167 ± 2 K |
| Ambient diffraction temperature |
167 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
15 |
| Hermann-Mauguin space group symbol |
C 1 2/c 1 |
| Hall space group symbol |
-C 2yc |
| Residual factor for all reflections |
0.2556 |
| Residual factor for significantly intense reflections |
0.048 |
| Weighted residual factors for significantly intense reflections |
0.0796 |
| Weighted residual factors for all reflections included in the refinement |
0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.814 |
| 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/2018104.html
