Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7248642
Preview
| Coordinates | 7248642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6-Ethynyl-7-fluoro-1,1-dimethylbenzo[c][1,2,5]oxasilaborol-3(1H)-ol MeCN monosolvate |
|---|---|
| Formula | C12 H13 B F N O2 Si |
| Calculated formula | C12 H13 B F N O2 Si |
| 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 | 8.6127 ± 0.0002 Å |
| b | 7.0177 ± 0.0002 Å |
| c | 11.1617 ± 0.0003 Å |
| α | 90° |
| β | 97.153 ± 0.002° |
| γ | 90° |
| Cell volume | 669.38 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0916 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7248642.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.