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Information card for entry 7035622
Preview
| Coordinates | 7035622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H15 F6 Ir O |
|---|---|
| Calculated formula | C15 H15 F6 Ir O |
| SMILES | [Ir]12345([c]6([c]4(C)[c]3([c]5([c]26C)C)C)C)(C(=C(C1(F)F)F)C(F)(F)F)C#[O] |
| Title of publication | A (pentafluoroethyl)(trifluoromethyl)carbene complex of iridium and reductive activation of its sp(3)α, β, and γ carbon-fluorine bonds to give perfluoro-2-butyne, perfluoro-1,2,3-butatriene and perfluoro-1-irida-2-methyl-2-cyclobutene) complexes. |
| Authors of publication | Yuan, Jian; Hughes, Russell P.; Rheingold, Arnold L. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 45 |
| Pages of publication | 19518 - 19527 |
| a | 13.8295 ± 0.0015 Å |
| b | 8.577 ± 0.0009 Å |
| c | 13.4797 ± 0.0014 Å |
| α | 90° |
| β | 94.378 ± 0.001° |
| γ | 90° |
| Cell volume | 1594.2 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
7035622.cif |
| 171163 | 2015-12-09 | cif/ Updating files of 7035622, 7035623, 7035624 Original log message: Adding full bibliography for 7035622--7035624.cif. |
7035622.cif |
| 139990 | 2015-07-04 | cif/ Adding structures of 7035622, 7035623, 7035624 via cif-deposit CGI script. |
7035622.cif |
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Users of the data should acknowledge the original authors of the
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