Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4072859
Preview
| Coordinates | 4072859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H38 F3 Ir N4 O4 S |
|---|---|
| Calculated formula | C36 H38 F3 Ir N4 O4 S |
| SMILES | [Ir]12(OS(=O)(=O)C(F)(F)F)([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)([n]1ccccc1c1nc(ccc21)c1ccccc1)C.O |
| Title of publication | Stoichiometric Oxy Functionalization and CH Activation Studies of Cyclometalated Iridium(III) 6-Phenyl-2,2‘-Bipyridine Hydrocarbyl Complexes |
| Authors of publication | Young, Kenneth J. H.; Mironov, Oleg A.; Periana, Roy A. |
| Journal of publication | Organometallics |
| Year of publication | 2007 |
| Journal volume | 26 |
| Journal issue | 9 |
| Pages of publication | 2137 |
| a | 12.928 ± 0.001 Å |
| b | 13.4923 ± 0.001 Å |
| c | 25.1607 ± 0.0017 Å |
| α | 86.994 ± 0.003° |
| β | 89.132 ± 0.003° |
| γ | 84.163 ± 0.004° |
| Cell volume | 4359.8 ± 0.6 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0948 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.2116 |
| Weighted residual factors for all reflections included in the refinement | 0.2311 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178617 (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 4/07/28. |
4072859.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4072859.cif |
| 102833 | 2014-02-24 | cif/4 Fixing several formula and Z values. |
4072859.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4072859.cif |
| 46036 | 2012-03-21 | ../uploads/cif-deposit/cod/cif Adding structures of 4072859, 4072860 via cif-deposit CGI script. |
4072859.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.