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Information card for entry 2020589
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| Coordinates | 2020589.cif |
|---|---|
| Structure factors | 2020589.hkl |
| Original IUCr paper | HTML |
| Common name | 1,3-Diacetylbenzene‒1,4-diethynylbenzene (1/1) |
|---|---|
| Chemical name | 1-(3-Acetylphenyl)ethan-1-one‒1,4-diethynylbenzene (1/1) |
| Formula | C20 H16 O2 |
| Calculated formula | C20 H16 O2 |
| SMILES | c1cc(cc(c1)C(=O)C)C(=O)C.c1cc(ccc1C#C)C#C |
| Title of publication | Cocrystals of 1,4-diethynylbenzene with 1,3-diacetylbenzene and benzene-1,4-dicarbaldehyde exhibiting strong nonconventional alkyne‒carbonyl C—H···O hydrogen bonds between the components |
| Authors of publication | Bosch, Eric |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 748 - 752 |
| a | 19.749 ± 0.01 Å |
| b | 7.284 ± 0.003 Å |
| c | 13.374 ± 0.007 Å |
| α | 90° |
| β | 125.89 ± 0.013° |
| γ | 90° |
| Cell volume | 1558.6 ± 1.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0648 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1422 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 187990 (current) | 2016-11-06 | cif/ Updating files of 2020589, 2020590 Original log message: Adding full bibliography for 2020589--2020590.cif. |
2020589.cif 2020589.hkl |
| 186783 | 2016-09-27 | cif/ hkl/ Adding structures of 2020589, 2020590 via cif-deposit CGI script. |
2020589.cif 2020589.hkl |
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Users of the data should acknowledge the original authors of the
structural data.