Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4066395
Preview
| Coordinates | 4066395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H50 Ir N O P2 |
|---|---|
| Calculated formula | C26 H50 Ir N O P2 |
| SMILES | [IrH2]12([P](Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)CC(=O)C |
| Title of publication | Synthesis and Reactivity of an Iridium(I) Acetonyl PNP Complex. Experimental and Computational Study of Metal−Ligand Cooperation in H−H and C−H Bond Activation via Reversible Ligand Dearomatization |
| Authors of publication | Schwartsburd, Leonid; Iron, Mark A.; Konstantinovski, Leonid; Diskin-Posner, Yael; Leitus, Gregory; Shimon, Linda J. W.; Milstein, David |
| Journal of publication | Organometallics |
| Year of publication | 2010 |
| Journal volume | 29 |
| Journal issue | 17 |
| Pages of publication | 3817 |
| a | 8.5056 ± 0.0003 Å |
| b | 20.0077 ± 0.0007 Å |
| c | 16.4676 ± 0.0006 Å |
| α | 90° |
| β | 101.969 ± 0.002° |
| γ | 90° |
| Cell volume | 2741.49 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0518 |
| Weighted residual factors for all reflections included in the refinement | 0.0562 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4066395.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4066395.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4066395.cif |
| 33883 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4066395, 4066396 via cif-deposit CGI script. |
4066395.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.