Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4071122
Preview
| Coordinates | 4071122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ir-S(O)NN*CO |
|---|---|
| Chemical name | Ir-S(O)NN*CO 9 |
| Formula | C16 H25 Ir N2 O2 S |
| Calculated formula | C16 H25 Ir N2 O2 S |
| SMILES | [Ir]12([S](=O)(C(C)(C)C)C=c3n1c(ccc3)C[N]2(CC)CC)C#[O] |
| Title of publication | Pyridine-Based Sulfoxide Pincer Complexes of Rhodium and Iridium |
| Authors of publication | Schaub, Thomas; Radius, Udo; Diskin-Posner, Yael; Leitus, Gregory; Shimon, Linda J. W.; Milstein, David |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 8 |
| Pages of publication | 1892 |
| a | 10.2477 ± 0.0002 Å |
| b | 10.89 ± 0.0002 Å |
| c | 15.8653 ± 0.0003 Å |
| α | 89.3335 ± 0.0011° |
| β | 85.4925 ± 0.0009° |
| γ | 88.7271 ± 0.0012° |
| Cell volume | 1764.53 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178600 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/11. |
4071122.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4071122.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4071122.cif |
| 43054 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4071119, 4071120, 4071121, 4071122 via cif-deposit CGI script. |
4071122.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.