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Information card for entry 4079081
Preview
| Coordinates | 4079081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H42 Cl Ir N4 |
|---|---|
| Calculated formula | C40 H42 Cl Ir N4 |
| SMILES | [IrH]12(Cl)c3c(N4C=1N(c1c4cccc1)C14CC5CC(C1)CC(C5)C4)cccc3N1C=2N(C23CC4CC(C2)CC(C4)C3)c2c1cccc2 |
| Title of publication | Iridium Complexes of Bulky CCC-Pincer N-Heterocyclic Carbene Ligands: Steric Control of Coordination Number and Catalytic Alkene Isomerization |
| Authors of publication | Chianese, Anthony R.; Shaner, Sarah E.; Tendler, Jennifer A.; Pudalov, David M.; Shopov, Dimitar Y.; Kim, Daniel; Rogers, Scott L.; Mo, Allen |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 21 |
| Pages of publication | 7359 |
| a | 14.0985 ± 0.0002 Å |
| b | 15.259 ± 0.0002 Å |
| c | 15.0008 ± 0.0002 Å |
| α | 90° |
| β | 97.3868 ± 0.0015° |
| γ | 90° |
| Cell volume | 3200.32 ± 0.08 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for all reflections | 0.0569 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0229 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4079081.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079081.cif |
| 72315 | 2013-01-21 | cif/ Adding structures of 4079080, 4079081, 4079082 via cif-deposit CGI script. |
4079081.cif |
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Users of the data should acknowledge the original authors of the
structural data.