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Information card for entry 4074621
Preview
| Coordinates | 4074621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | compound 5 |
|---|---|
| Chemical name | (Tp^Me2^)Ir(CF~3~COO)(Ph)(=C(Me)Ph) |
| Formula | C31 H35 B F3 Ir N6 O2 |
| Calculated formula | C31 H35 B F3 Ir N6 O2 |
| SMILES | [Ir]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(OC(=O)C(F)(F)F)(c1ccccc1)=C(C)c1ccccc1 |
| Title of publication | Vinylidene Compounds from the Reactions of Me3SiCâ‹®CSiMe3with TpMe2Ir Precursors. Protonation to Alkylidene and Iridabenzene Structures |
| Authors of publication | Ilg, Kerstin; Paneque, Margarita; Poveda, Manuel L.; Rendón, Nuria; Santos, Laura L.; Carmona, Ernesto; Mereiter, Kurt |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 9 |
| Pages of publication | 2230 |
| a | 17.4856 ± 0.0013 Å |
| b | 19.3601 ± 0.0014 Å |
| c | 20.1012 ± 0.0015 Å |
| α | 90° |
| β | 109.392 ± 0.001° |
| γ | 90° |
| Cell volume | 6418.7 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0991 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4074621.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4074621.cif |
| 48612 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4074620, 4074621, 4074622 via cif-deposit CGI script. |
4074621.cif |
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Users of the data should acknowledge the original authors of the
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