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Information card for entry 4326669
Preview
| Coordinates | 4326669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(ppy)2Ir(AcacPhI)] |
|---|---|
| Formula | C37 H32 I Ir N4 O2 |
| Calculated formula | C37 H32 I Ir N4 O2 |
| SMILES | [Ir]123([O]=C(C(=C(O1)C)c1ccc(I)cc1)C)([n]1ccccc1c1ccccc21)[n]1ccccc1c1ccccc31.N#CC.N#CC |
| Title of publication | Excited-State Properties of Heteroleptic Iridium(III) Complexes Bearing Aromatic Hydrocarbons with Extended Cores |
| Authors of publication | Fabian Spaenig; Jean-Hubert Olivier; Valentina Prusakova; Pascal Retailleau; Raymond Ziessel; Felix N. Castellano |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 10859 - 10871 |
| a | 10.124 ± 0.004 Å |
| b | 13.335 ± 0.005 Å |
| c | 13.893 ± 0.005 Å |
| α | 110.81 ± 0.02° |
| β | 100.08 ± 0.02° |
| γ | 93.96 ± 0.01° |
| Cell volume | 1708.5 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179369 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66. |
4326669.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326669.cif |
| 49443 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4326669 via cif-deposit CGI script. |
4326669.cif |
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Users of the data should acknowledge the original authors of the
structural data.