Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7015571
Preview
| Coordinates | 7015571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22.5 Cu F6 N4 O6.5 S2 |
|---|---|
| Calculated formula | C21 H22.5 Cu F6 N4 O6.5 S2 |
| SMILES | [Cu]123(OS(=O)(=O)C(F)(F)F)[n]4ccccc4C=[N]3[C@@H]3CCCC[C@H]3[N]2=Cc2[n]1cccc2.S(=O)(=O)([O-])C(F)(F)F.CCO |
| Title of publication | When is an imine not an imine? Unusual reactivity of a series of Cu(II) imine-pyridine complexes and their exploitation for the Henry reaction. |
| Authors of publication | Cooper, Christine J.; Jones, Matthew D.; Brayshaw, Simon K.; Sonnex, Benjamin; Russell, Mark L.; Mahon, Mary F.; Allan, David R. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 14 |
| Pages of publication | 3677 - 3682 |
| a | 8.89 ± 0.0002 Å |
| b | 11.479 ± 0.0003 Å |
| c | 15.482 ± 0.0005 Å |
| α | 111.62 ± 0.001° |
| β | 101.199 ± 0.001° |
| γ | 93.665 ± 0.001° |
| Cell volume | 1424.81 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0922 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1559 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
7015571.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7015571.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7015571.cif |
| 21193 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7015568, 7015569, 7015570, 7015571, 7015572, 7015573, 7015574, 7015575, 7015576 via cif-deposit CGI script. |
7015571.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.