Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4119163
Preview
| Coordinates | 4119163.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H25 B12 Br6 N O2 |
|---|---|
| Calculated formula | C13 H25 B12 Br6 N O2 |
| SMILES | Br[B]1234[B]567(Br)[B]891(Br)[B]1%102(Br)[B]2%113(Br)[B]345(Br)[BH]456[CH]6%12%13[BH]784[BH]916[BH]%102%12[BH]%1135%13.O1c2ccccc2OB1[N](CC)(CC)CC |
| Title of publication | Mechanistic Studies into Amine-Mediated Electrophilic Arene Borylation and Its Application in MIDA Boronate Synthesis |
| Authors of publication | Viktor Bagutski; Alessandro Del Grosso; Josue Ayuso Carrillo; Ian A. Cade; Matthew D. Helm; James R. Lawson; Paul J. Singleton; Sophia A. Solomon; Tommaso Marcelli; Michael J. Ingleson |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 474 - 487 |
| a | 13.8192 ± 0.0008 Å |
| b | 25.5354 ± 0.0017 Å |
| c | 16.8644 ± 0.0009 Å |
| α | 90° |
| β | 71.809 ± 0.006° |
| γ | 90° |
| Cell volume | 5653.7 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1188 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.2 |
| Weighted residual factors for all reflections included in the refinement | 0.2252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178962 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91. |
4119163.cif |
| 155845 | 2015-09-10 | Fixing some formulae and Z values |
4119163.cif |
| 103233 | 2014-02-27 | cif/ Adding structures of 4119163 via cif-deposit CGI script. |
4119163.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.