Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7116290
Preview
| Coordinates | 7116290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-(4-chloro-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane |
|---|---|
| Formula | C12 H15 B Cl F O2 |
| Calculated formula | C12 H15 B Cl F O2 |
| SMILES | Clc1ccc(B2OC(C)(C(C)(O2)C)C)c(F)c1 |
| Title of publication | Regioselective electrophilic borylation of haloarenes. |
| Authors of publication | Del Grosso, Alessandro; Ayuso Carrillo, Josue; Ingleson, Michael J. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 14 |
| Pages of publication | 2878 |
| a | 13.8661 ± 0.0007 Å |
| b | 7.502 ± 0.0004 Å |
| c | 12.4291 ± 0.0008 Å |
| α | 90° |
| β | 92.422 ± 0.005° |
| γ | 90° |
| Cell volume | 1291.76 ± 0.13 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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 |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7116290.cif |
| 180276 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/62. |
7116290.cif |
| 130947 | 2015-02-04 | cif/ Updating files of 7116287, 7116288, 7116289, 7116290 Original log message: Adding full bibliography for 7116287--7116290.cif. |
7116290.cif |
| 129371 | 2015-01-06 | cif/ Adding structures of 7116287, 7116288, 7116289, 7116290 via cif-deposit CGI script. |
7116290.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.