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Information card for entry 7248643
Preview
| Coordinates | 7248643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6-Ethynyl-7-chloro-1,1-dimethylbenzo[c][1,2,5]oxasilaborol-3(1H)-ol |
|---|---|
| Formula | C10 H10 B Cl O2 Si |
| Calculated formula | C10 H10 B Cl O2 Si |
| SMILES | Clc1c2[Si](OB(O)c2ccc1C#C)(C)C |
| Title of publication | Ethynyl-substituted benzosiloxaboroles: the role of C(π)⋯B interactions in their crystal packing and use in Cu(i)-catalyzed 1,3-dipolar cycloaddition |
| Authors of publication | Pacholak, P.; Durka, K.; Woźniak, K.; Krajewska, J.; Laudy, A. E.; Luliński, S. |
| Journal of publication | RSC Advances |
| Year of publication | 2024 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 16069 - 16082 |
| a | 6.9876 ± 0.0003 Å |
| b | 7.7137 ± 0.0004 Å |
| c | 10.6833 ± 0.0005 Å |
| α | 85.701 ± 0.004° |
| β | 81.858 ± 0.004° |
| γ | 89.401 ± 0.004° |
| Cell volume | 568.42 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0302 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0773 |
| Weighted residual factors for all reflections included in the refinement | 0.0775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291948 (current) | 2024-05-18 | cif/ Adding structures of 7248641, 7248642, 7248643, 7248644, 7248645, 7248646 via cif-deposit CGI script. |
7248643.cif |
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Users of the data should acknowledge the original authors of the
structural data.