Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7150644
Preview
| Coordinates | 7150644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H52 Cl4 Cu2 N4 P2 |
|---|---|
| Calculated formula | C66 H52 Cl4 Cu2 N4 P2 |
| SMILES | [P](c1c(c2nc(nc3c2ccc(c3)Cl)C(C)C)c2c(cc1)cccc2)([Cu]1[Cl][Cu]([P](c2ccc3ccccc3c2c2nc(nc3cc(ccc23)Cl)C(C)C)(c2ccccc2)c2ccccc2)[Cl]1)(c1ccccc1)c1ccccc1 |
| Title of publication | Axially chiral P-N ligands for the copper catalyzed β-borylation of α,β-unsaturated esters |
| Authors of publication | Fleming, William J.; Müller-Bunz, Helge; Lillo, Vanesa; Fernández, Elena; Guiry, Patrick J. |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2009 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 2520 - 2524 |
| a | 10.7093 ± 0.0009 Å |
| b | 12.0684 ± 0.0011 Å |
| c | 13.4541 ± 0.0012 Å |
| α | 114.885 ± 0.002° |
| β | 100.794 ± 0.002° |
| γ | 96.372 ± 0.002° |
| Cell volume | 1514 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1509 |
| Weighted residual factors for all reflections included in the refinement | 0.1572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7150644.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7150644.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7150644.cif |
| 1167 | 2010-05-13 | cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19. |
7150644.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.