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Information card for entry 4085956
Preview
| Coordinates | 4085956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H56 Cl Ir O P2 |
|---|---|
| Calculated formula | C40 H56 Cl Ir O P2 |
| SMILES | [Ir]123(Cl)([CH]4CC[CH]2=[CH]3CC[CH]1=4)[P](c1c(C(c2c(OC)cccc2)c2ccccc2P(C(C)C)C(C)C)cccc1)(C(C)C)C(C)C |
| Title of publication | Iridium PCsp3P-type Complexes with a Hemilabile Anisole Tether |
| Authors of publication | Babbini, Dominic C.; Iluc, Vlad M. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 13 |
| Pages of publication | 3141 |
| a | 14.286 ± 0.003 Å |
| b | 17.903 ± 0.004 Å |
| c | 18.047 ± 0.004 Å |
| α | 100.617 ± 0.006° |
| β | 105.155 ± 0.007° |
| γ | 108.879 ± 0.006° |
| Cell volume | 4028.8 ± 1.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.108 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1556 |
| Weighted residual factors for all reflections included in the refinement | 0.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4085956.cif |
| 152889 | 2015-08-05 | cif/ Updating files of 4085955, 4085956, 4085957, 4085958, 4085959, 4085960, 4085961, 4085962 Original log message: Adding full bibliography for 4085955--4085962.cif. |
4085956.cif |
| 139599 | 2015-06-25 | cif/ Adding structures of 4085955, 4085956, 4085957, 4085958, 4085959, 4085960, 4085961, 4085962 via cif-deposit CGI script. |
4085956.cif |
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Users of the data should acknowledge the original authors of the
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