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Information card for entry 2021677
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| Coordinates | 2021677.cif |
|---|---|
| Structure factors | 2021677.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-<i>tert</i>-Butyl-2,6-bis(3-phenylprop-2-yn-1-ylidene)cyclohexanone |
|---|---|
| Formula | C28 H25 O |
| Calculated formula | C28 H25 O |
| 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 | 12.9422 ± 0.0014 Å |
| b | 6.9614 ± 0.0007 Å |
| c | 24.721 ± 0.003 Å |
| α | 90° |
| β | 97.732 ± 0.002° |
| γ | 90° |
| Cell volume | 2207 ± 0.4 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1945 |
| Residual factor for significantly intense reflections | 0.0779 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216073 (current) | 2019-06-18 | cif/ hkl/ Adding structures of 2021677 via cif-deposit CGI script. |
2021677.cif 2021677.hkl |
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