Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4024352
Preview
| Coordinates | 4024352.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,5-diisopropyl-3-(4'-hydroxyphenyl)-6-oxo-verdazyl |
|---|---|
| Formula | C14 H19 N4 O2 |
| Calculated formula | C14 H19 N4 O2 |
| SMILES | CC(C)[N]1=NC(=NN(C1=O)C(C)C)c1ccc(O)cc1 |
| Title of publication | Structure-Property Relationships of Stable Free Radicals: Verdazyls with Electron-Rich Aryl Substituents |
| Authors of publication | Victoria Chemistruck; Dallas Chambers; David J. R. Brook |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 1850 - 1857 |
| a | 6.171 ± 0.001 Å |
| b | 18.048 ± 0.003 Å |
| c | 13.106 ± 0.002 Å |
| α | 90° |
| β | 96.19 ± 0.01° |
| γ | 90° |
| Cell volume | 1451.2 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| 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 |
|---|---|---|---|
| 178422 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/43. |
4024352.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024352.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024352.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024352.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024352.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.