Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104566
Preview
| Coordinates | 4104566.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | EJK-I-18 |
|---|---|
| Chemical name | EJK-I-18 |
| Formula | C27 H44 Ir N O2 P2 |
| Calculated formula | C27 H44 Ir N O2 P2 |
| SMILES | [Ir]12([P](Oc3[n]2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)c1ccccc1 |
| Title of publication | Investigations of Iridium-Mediated Reversible C-H Bond Cleavage: Characterization of a 16-Electron Iridium(III) Methyl Hydride Complex |
| Authors of publication | Wesley H. Bernskoetter; Susan Kloek Hanson; Sara K. Buzak; Zoe Davis; Peter S. White; Rodney Swartz; Karen I. Goldberg; Maurice Brookhart |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 8603 - 8613 |
| a | 8.3103 ± 0.0004 Å |
| b | 10.6257 ± 0.0008 Å |
| c | 17.3126 ± 0.0014 Å |
| α | 92.182 ± 0.006° |
| β | 98.874 ± 0.006° |
| γ | 110.226 ± 0.002° |
| Cell volume | 1410.41 ± 0.17 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.1908 |
| Weighted residual factors for all reflections included in the refinement | 0.2107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178791 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/45. |
4104566.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4104566.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104566.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104566.cif |
| 29591 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104566 via cif-deposit CGI script. |
4104566.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.