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Information card for entry 2242974
Preview
| Coordinates | 2242974.cif |
|---|---|
| Structure factors | 2242974.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5-Diphenyl-1,3-bis(prop-2-yn-1-yl)imidazolidine-2,4-dione |
|---|---|
| Formula | C21 H16 N2 O2 |
| Calculated formula | C21 H16 N2 O2 |
| SMILES | O=C1N(C(=O)N(C1(c1ccccc1)c1ccccc1)CC#C)CC#C |
| Title of publication | Crystal structure, Hirshfeld surface analysis and interaction energy and DFT studies of 5,5-diphenyl-1,3-bis(prop-2-yn-1-yl)imidazolidine-2,4-dione |
| Authors of publication | Ghandour, Ismail; Bouayad, Abdelouahed; Hökelek, Tuncer; Haoudi, Amal; Capet, Frédéric; Renard, Catherine; Kandri Rodi, Youssef |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 951 - 956 |
| a | 10.144 ± 0.003 Å |
| b | 7.952 ± 0.002 Å |
| c | 10.928 ± 0.003 Å |
| α | 90° |
| β | 97.104 ± 0.012° |
| γ | 90° |
| Cell volume | 874.7 ± 0.4 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0414 |
| Residual factor for significantly intense reflections | 0.0352 |
| Weighted residual factors for significantly intense reflections | 0.0863 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215713 (current) | 2019-06-05 | cif/ hkl/ Adding structures of 2242974 via cif-deposit CGI script. |
2242974.cif 2242974.hkl |
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Users of the data should acknowledge the original authors of the
structural data.