Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4085109
Preview
| Coordinates | 4085109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 6-8 |
|---|---|
| Formula | C36 H41 F3 Ir2 O5 S3 |
| Calculated formula | C36 H41 F3 Ir2 O5 S3 |
| SMILES | [Ir]123456([S]([Ir]789%10%11([S]1C(=O)c1c%11cccc1)[c]1([c]7([c]8(C)[c]9([c]%101C)C)C)C)(C(=O)c1c2cccc1)C)[c]1([c]3([c]4([c]5(C)[c]61C)C)C)C.S(=O)(=O)([O-])C(F)(F)F |
| 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 | 10.4451 ± 0.0003 Å |
| b | 11.2528 ± 0.0003 Å |
| c | 16.5796 ± 0.0005 Å |
| α | 91.642 ± 0.002° |
| β | 106.996 ± 0.001° |
| γ | 100.063 ± 0.001° |
| Cell volume | 1828.34 ± 0.09 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0217 |
| Residual factor for significantly intense reflections | 0.0165 |
| Weighted residual factors for significantly intense reflections | 0.0359 |
| Weighted residual factors for all reflections included in the refinement | 0.0371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
4085109.cif |
| 130810 | 2015-02-04 | cif/ Updating files of 4085106, 4085107, 4085108, 4085109 Original log message: Adding full bibliography for 4085106--4085109.cif. |
4085109.cif |
| 129247 | 2014-12-30 | cif/ Adding structures of 4085106, 4085107, 4085108, 4085109 via cif-deposit CGI script. |
4085109.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.