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Information card for entry 7248646
Preview
| Coordinates | 7248646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-(7-Fluoro-3-hydroxy-1,1-dimethyl-1,3-dihydrobenzo[c][1,2,5]oxasilaborol-6-yl)-1H-1,2,3-triazol-3-ium 4-chlorophenylsulfonate |
|---|---|
| Formula | C16 H16 B Cl F N3 O5 S Si |
| Calculated formula | C16 H16 B Cl F N3 O5 S Si |
| SMILES | c1cc(ccc1Cl)S(=O)(=O)[O-].c12c(ccc(c1F)c1c[nH+]n[nH]1)B(O)O[Si]2(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 | 15.7378 ± 0.0004 Å |
| b | 5.9671 ± 0.0001 Å |
| c | 21.2618 ± 0.0005 Å |
| α | 90° |
| β | 97.318 ± 0.002° |
| γ | 90° |
| Cell volume | 1980.41 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 1.54178 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. |
7248646.cif |
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Users of the data should acknowledge the original authors of the
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