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Information card for entry 2021673
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| Coordinates | 2021673.cif |
|---|---|
| Structure factors | 2021673.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,5-Bis(3-phenylprop-2-yn-1-ylidene)cyclopentanone |
|---|---|
| Formula | C23 H16 O |
| Calculated formula | C23 H16 O |
| SMILES | O=C1C(=C\C#Cc2ccccc2)\CC/C1=C\C#Cc1ccccc1 |
| 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 | 5.723 ± 0.006 Å |
| b | 27.11 ± 0.03 Å |
| c | 10.984 ± 0.012 Å |
| α | 90° |
| β | 89.55 ± 0.03° |
| γ | 90° |
| Cell volume | 1704 ± 3 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1941 |
| Residual factor for significantly intense reflections | 0.0841 |
| Weighted residual factors for significantly intense reflections | 0.154 |
| Weighted residual factors for all reflections included in the refinement | 0.1914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216069 (current) | 2019-06-18 | cif/ hkl/ Adding structures of 2021673 via cif-deposit CGI script. |
2021673.cif 2021673.hkl |
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Users of the data should acknowledge the original authors of the
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