Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4075526
Preview
| Coordinates | 4075526.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H32 Cl Ir N2 |
|---|---|
| Calculated formula | C24 H32 Cl Ir N2 |
| SMILES | [Ir]12345(=C6N(Cc7ccccc7)C=CN6C(C)(C)C1)(Cl)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C |
| Title of publication | Aliphatic and Aromatic Intramolecular C−H Activation on Cp*Ir(NHC) Complexes |
| Authors of publication | Corberán, Rosa; Sanaú, Mercedes; Peris, Eduardo |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 16 |
| Pages of publication | 4002 |
| a | 9.4872 ± 0.0006 Å |
| b | 21.0737 ± 0.0013 Å |
| c | 11.7786 ± 0.0007 Å |
| α | 90° |
| β | 90.959 ± 0.002° |
| γ | 90° |
| Cell volume | 2354.6 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1078 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178644 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55. |
4075526.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4075526.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075526.cif |
| 49293 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075526 via cif-deposit CGI script. |
4075526.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.