Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4073820
Preview
| Coordinates | 4073820.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H32 Ir O P S |
|---|---|
| Calculated formula | C23 H32 Ir O P S |
| SMILES | [Ir]1234([S]=P(C5=C(O1)Cc1c5cccc1)(C(C)C)C(C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1 |
| Title of publication | Exploring the Utility of Neutral Rhodium and Iridium κ2-P,Oand κ2-P(S),OComplexes as Catalysts for Alkene Hydrogenation and Hydrosilylation |
| Authors of publication | Hesp, Kevin D.; Wechsler, Dominik; Cipot, Judy; Myers, Anne; McDonald, Robert; Ferguson, Michael J.; Schatte, Gabriele; Stradiotto, Mark |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 22 |
| Pages of publication | 5430 |
| a | 11.2382 ± 0.001 Å |
| b | 16.8261 ± 0.0015 Å |
| c | 12.6211 ± 0.0011 Å |
| α | 90° |
| β | 112.26 ± 0.0013° |
| γ | 90° |
| Cell volume | 2208.7 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0243 |
| Weighted residual factors for significantly intense reflections | 0.0531 |
| Weighted residual factors for all reflections included in the refinement | 0.0564 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178627 (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 4/07/38. |
4073820.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4073820.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4073820.cif |
| 46560 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4073817, 4073818, 4073819, 4073820 via cif-deposit CGI script. |
4073820.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.