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Information card for entry 4066940
Preview
| Coordinates | 4066940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H28 Br Ir N2 |
|---|---|
| Calculated formula | C29 H28 Br Ir N2 |
| SMILES | [Ir]123(Br)(=C4N(N=Cc5ccccc45)C(c4ccccc4)c4ccccc4)[CH]4=[CH]2CC[CH]3=[CH]1CC4 |
| Title of publication | Phthalazin-2-ylidenes As Cyclic Amino Aryl Carbene Ligands in Rhodium(I) and Iridium(I) Complexes |
| Authors of publication | Magriz, Antonio; Gómez-Bujedo, Silvia; Álvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M. |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 22 |
| Pages of publication | 5941 |
| a | 10.1122 ± 0.0003 Å |
| b | 11.188 ± 0.0003 Å |
| c | 12.1894 ± 0.0006 Å |
| α | 101.66 ± 0.001° |
| β | 94.637 ± 0.001° |
| γ | 116.052 ± 0.001° |
| Cell volume | 1190.61 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0654 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178561 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/69. |
4066940.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066940.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066940.cif |
| 34028 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066936, 4066937, 4066938, 4066939, 4066940 via cif-deposit CGI script. |
4066940.cif |
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Users of the data should acknowledge the original authors of the
structural data.