Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4325056
Preview
| Coordinates | 4325056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H14 Cl N O2 |
|---|---|
| Calculated formula | C11 H14 Cl N O2 |
| SMILES | Oc1c(cc(cc1Cl)C(C)(C)C)/C=N/O |
| Title of publication | Using the Outer Coordination Sphere to Tune the Strength of Metal Extractants |
| Authors of publication | Ross S. Forgan; Benjamin D. Roach; Peter A. Wood; Fraser J. White; John Campbell; David K. Henderson; Eduardo Kamenetzky; Fiona E. McAllister; Simon Parsons; Elna Pidcock; Patricia Richardson; Ronald M. Swart; Peter A. Tasker |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 4515 - 4522 |
| a | 13.5893 ± 0.0006 Å |
| b | 13.6734 ± 0.0006 Å |
| c | 25.0498 ± 0.001 Å |
| α | 89.985 ± 0.003° |
| β | 99.204 ± 0.003° |
| γ | 89.986 ± 0.003° |
| Cell volume | 4594.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | C -1 |
| Hall space group symbol | -P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z) |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1771 |
| Weighted residual factors for all reflections included in the refinement | 0.1824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4325056.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4325056.cif |
| 43508 | 2012-03-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4325056 via cif-deposit CGI script. |
4325056.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.