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Information card for entry 4085106
Preview
| Coordinates | 4085106.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C20H26IrO3S |
|---|---|
| Formula | C34 H38 Ir2 O2 S2 |
| Calculated formula | C34 H38 Ir2 O2 S2 |
| SMILES | [c]12([c]3([c]4([c]5([c]2([Ir]261345c1c(cccc1)C(=O)[S]2[Ir]12345(c7c(cccc7)C(=O)[S]62)[c]2([c]1([c]3([c]4([c]52C)C)C)C)C)C)C)C)C)C |
| 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 | 8.7597 ± 0.0003 Å |
| b | 9.5564 ± 0.0003 Å |
| c | 10.3206 ± 0.0004 Å |
| α | 66.309 ± 0.002° |
| β | 77.213 ± 0.002° |
| γ | 72.572 ± 0.002° |
| Cell volume | 749.76 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4085106.cif |
| 130810 | 2015-02-04 | cif/ Updating files of 4085106, 4085107, 4085108, 4085109 Original log message: Adding full bibliography for 4085106--4085109.cif. |
4085106.cif |
| 129247 | 2014-12-30 | cif/ Adding structures of 4085106, 4085107, 4085108, 4085109 via cif-deposit CGI script. |
4085106.cif |
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Users of the data should acknowledge the original authors of the
structural data.