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Information card for entry 2021674
Preview
| Coordinates | 2021674.cif |
|---|---|
| Structure factors | 2021674.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,5-Bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclopentanone |
|---|---|
| Formula | C23 H14 Br2 O |
| Calculated formula | C23 H14 Br2 O |
| SMILES | Brc1ccc(C#C/C=C\2C(=O)C(=C\C#Cc3ccc(Br)cc3)\CC2)cc1 |
| Title of publication | Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments |
| Authors of publication | Eugenia D. Voronova; Alexander A. Golovanov; Ivan S. Odin; Maksim A. Anisimov; Pavel V. Dorovatovskii; Yan V. Zubavichus; Anna V. Vologzhanina |
| Journal of publication | Acta Crystallographica, Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 12 |
| Pages of publication | 1674 - 1683 |
| a | 7.098 ± 0.003 Å |
| b | 42.72 ± 0.02 Å |
| c | 6.135 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1860.3 ± 1.5 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 39 |
| Hermann-Mauguin space group symbol | A e m 2 |
| Hall space group symbol | A 2 -2b |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.0635 |
| Weighted residual factors for significantly intense reflections | 0.1478 |
| Weighted residual factors for all reflections included in the refinement | 0.1649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.969 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021674.cif 2021674.hkl |
| 216070 | 2019-06-18 | cif/ hkl/ Adding structures of 2021674 via cif-deposit CGI script. |
2021674.cif 2021674.hkl |
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Users of the data should acknowledge the original authors of the
structural data.