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Information card for entry 2021678
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| Coordinates | 2021678.cif |
|---|---|
| Structure factors | 2021678.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-<i>tert</i>-Butyl-2,6-bis[3-(4-methylphenyl)prop-2-yn-1-ylidene]cyclohexanone |
|---|---|
| Formula | C30 H30 O |
| Calculated formula | C30 H30 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 | 6.401 ± 0.0013 Å |
| b | 21.35 ± 0.004 Å |
| c | 18.19 ± 0.004 Å |
| α | 90° |
| β | 94.83 ± 0.03° |
| γ | 90° |
| Cell volume | 2477 ± 0.9 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 3 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.21 |
| Residual factor for significantly intense reflections | 0.1396 |
| Weighted residual factors for significantly intense reflections | 0.3023 |
| Weighted residual factors for all reflections included in the refinement | 0.3392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.9699 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216074 (current) | 2019-06-18 | cif/ hkl/ Adding structures of 2021678 via cif-deposit CGI script. |
2021678.cif 2021678.hkl |
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