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Information card for entry 4350695
Preview
| Coordinates | 4350695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H28 Cl3 Ir N4 |
|---|---|
| Calculated formula | C24 H28 Cl3 Ir N4 |
| SMILES | [Ir]1234(=C5N(C=CN5c5[n]1cccc5C)c1ncccc1C)(Cl)[CH]1=[CH]2CC[CH]3=[CH]4CC1.ClCCl |
| Title of publication | On the concept of hemilability: insights into a donor-functionalized iridium(I) NHC motif and its impact on reactivity. |
| Authors of publication | Riener, Korbinian; Bitzer, Mario J.; Pöthig, Alexander; Raba, Andreas; Cokoja, Mirza; Herrmann, Wolfgang A.; Kühn, Fritz E |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 24 |
| Pages of publication | 12767 - 12777 |
| a | 8.68 ± 0.0005 Å |
| b | 9.1793 ± 0.0005 Å |
| c | 15.1898 ± 0.0008 Å |
| α | 88.714 ± 0.003° |
| β | 86.095 ± 0.003° |
| γ | 87.195 ± 0.003° |
| Cell volume | 1205.79 ± 0.11 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.0232 |
| Weighted residual factors for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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 |
|---|---|---|---|
| 239988 (current) | 2019-11-25 | cif/ Adding structures of 4350693, 4350694, 4350695, 4350696, 4350697, 4350698 via cif-deposit CGI script. |
4350695.cif |
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Users of the data should acknowledge the original authors of the
structural data.