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Information card for entry 2021676
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| Coordinates | 2021676.cif |
|---|---|
| Structure factors | 2021676.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,6-Bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclohexanone |
|---|---|
| Formula | C24 H16 Br2 O |
| Calculated formula | C24 H16 Br2 O |
| SMILES | Brc1ccc(C#C/C=C/2CCC/C(=C\C#Cc3ccc(Br)cc3)C2=O)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 | 12.006 ± 0.002 Å |
| b | 5.2243 ± 0.001 Å |
| c | 31.998 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2007 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.1172 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.2035 |
| Weighted residual factors for all reflections included in the refinement | 0.2584 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216072 (current) | 2019-06-18 | cif/ hkl/ Adding structures of 2021676 via cif-deposit CGI script. |
2021676.cif 2021676.hkl |
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Users of the data should acknowledge the original authors of the
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