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Information card for entry 4085544
Preview
| Coordinates | 4085544.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H29 F11 Ir N5 O6 S2 |
|---|---|
| Calculated formula | C30 H29 F11 Ir N5 O6 S2 |
| SMILES | [Ir]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)(c1c([n+](ccc1)C)c1c5[n+](nn1C)Cc1c(F)c(F)c(F)c(F)c1F)[N]#CC.O=S(=O)([O-])C(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F |
| Title of publication | Controlling the Selectivity of C‒H Activation in Pyridinium Triazolylidene Iridium Complexes: Mechanistic Details and Influence of Remote Substituents |
| Authors of publication | Donnelly, Kate F.; Lalrempuia, Ralte; Müller-Bunz, Helge; Clot, Eric; Albrecht, Martin |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 5 |
| Pages of publication | 858 |
| a | 11.0597 ± 0.0003 Å |
| b | 12.5524 ± 0.0004 Å |
| c | 13.4151 ± 0.0004 Å |
| α | 98.72 ± 0.003° |
| β | 106.596 ± 0.003° |
| γ | 94.814 ± 0.003° |
| Cell volume | 1748.17 ± 0.1 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 | 0.0274 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0498 |
| Weighted residual factors for all reflections included in the refinement | 0.0507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178744 (current) | 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 4/08/55. |
4085544.cif |
| 134864 | 2015-04-04 | cif/ Updating files of 4085544 Original log message: Adding full bibliography for 4085544.cif. |
4085544.cif |
| 132109 | 2015-02-20 | cif/ Adding structures of 4085544 via cif-deposit CGI script. |
4085544.cif |
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Users of the data should acknowledge the original authors of the
structural data.