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Information card for entry 4083327
Preview
| Coordinates | 4083327.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H72 F6 Ir N2 O2 P |
|---|---|
| Calculated formula | C53 H72 F6 Ir N2 O2 P |
| SMILES | [Ir]12345(Oc6c(cc(cc6c6[n]2c(cc(c6)C(C)(C)C)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([N]#CC)[CH]1=[CH]3CC[CH]4=[CH]5CC1.[P](F)(F)(F)(F)(F)[F-].c1ccccc1 |
| Title of publication | Intra- and Intermolecular C‒H Activation by Bis(phenolate)pyridineiridium(III) Complexes |
| Authors of publication | Fu, Ross; Bercaw, John E.; Labinger, Jay A. |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 24 |
| Pages of publication | 6751 |
| a | 11.0592 ± 0.0005 Å |
| b | 11.8291 ± 0.0005 Å |
| c | 20.4215 ± 0.0009 Å |
| α | 105.154 ± 0.002° |
| β | 97.156 ± 0.002° |
| γ | 95.37 ± 0.002° |
| Cell volume | 2536.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0249 |
| Residual factor for significantly intense reflections | 0.0206 |
| Weighted residual factors for significantly intense reflections | 0.0392 |
| Weighted residual factors for all reflections included in the refinement | 0.0394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4083327.cif |
| 178722 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/33. |
4083327.cif |
| 114276 | 2014-05-23 | cif/ Adding structures of 4083327 via cif-deposit CGI script. |
4083327.cif |
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Users of the data should acknowledge the original authors of the
structural data.