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Information card for entry 4064135
Preview
| Coordinates | 4064135.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H34 F3 Ir N2 O3 S |
|---|---|
| Calculated formula | C29 H34 F3 Ir N2 O3 S |
| SMILES | c12ccccc1C(C)=[N]([C@H](C)c1ccccc1)[Ir]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)[N]#CC.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Reaction of Chiral Secondary Amines with [(η5-C5Me5)MCl2]2(M = Rh(III), Ir(III)): Cyclometalation with or without Dehydrogenation |
| Authors of publication | Barloy, Laurent; Issenhuth, Jean-Thomas; Weaver, Marisa G.; Pannetier, Nicolas; Sirlin, Claude; Pfeffer, Michel |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1168 |
| a | 11.6528 ± 0.0004 Å |
| b | 15.3307 ± 0.0005 Å |
| c | 16.6441 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2973.39 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0256 |
| Residual factor for significantly intense reflections | 0.022 |
| Weighted residual factors for significantly intense reflections | 0.0528 |
| Weighted residual factors for all reflections included in the refinement | 0.0544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178535 (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 4/06/41. |
4064135.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064135.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064135.cif |
| 32797 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064133, 4064134, 4064135 via cif-deposit CGI script. |
4064135.cif |
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