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Information card for entry 4085107
Preview
| Coordinates | 4085107.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H19 Ir O2 S |
|---|---|
| Calculated formula | C18 H19 Ir O2 S |
| SMILES | [Ir]12345(SC(=O)c6c5cccc6)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)C#[O] |
| Title of publication | ortho-C‒H Activation of Thiobenzoic Acid: Synthesis, Characterization, and Reactivity of Iridium Thiobenzoate Complexes |
| Authors of publication | Frasco, Daniel A.; Sommer, Roger D.; Ison, Elon A. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 1 |
| Pages of publication | 275 |
| a | 8.3288 ± 0.0002 Å |
| b | 15.1784 ± 0.0004 Å |
| c | 13.2998 ± 0.0004 Å |
| α | 90° |
| β | 101.672 ± 0.002° |
| γ | 90° |
| Cell volume | 1646.57 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0426 |
| Residual factor for significantly intense reflections | 0.0394 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178740 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/51. |
4085107.cif |
| 130810 | 2015-02-04 | cif/ Updating files of 4085106, 4085107, 4085108, 4085109 Original log message: Adding full bibliography for 4085106--4085109.cif. |
4085107.cif |
| 129247 | 2014-12-30 | cif/ Adding structures of 4085106, 4085107, 4085108, 4085109 via cif-deposit CGI script. |
4085107.cif |
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Users of the data should acknowledge the original authors of the
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