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Information card for entry 4075525
Preview
| Coordinates | 4075525.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H30 I Ir N2 |
|---|---|
| Calculated formula | C27 H30 I Ir N2 |
| SMILES | [Ir]12345(=C6N(C)C=CN6C(c6c1cccc6)c1ccccc1)(I)[c]1([c]2([c]3([c]4([c]51C)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 | 11.3533 ± 0.0009 Å |
| b | 8.4587 ± 0.0006 Å |
| c | 26.431 ± 0.002 Å |
| α | 90° |
| β | 98.643 ± 0.002° |
| γ | 90° |
| Cell volume | 2509.5 ± 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 | 0.0392 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0512 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.