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Information card for entry 4104565
Preview
| Coordinates | 4104565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C55 H57 B Cl2 F24 Ir N O2 P2 |
|---|---|
| Calculated formula | C55 H56 B Cl2 F24 Ir N O2 P2 |
| SMILES | [Ir]12([P](C(C)(C)C)(C(C)(C)C)Oc3[n]2c(ccc3)O[P]1(C(C)(C)C)C(C)(C)C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.C(Cl)Cl |
| 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 | 13.7439 ± 0.0002 Å |
| b | 23.6882 ± 0.0003 Å |
| c | 19.7743 ± 0.0003 Å |
| α | 90° |
| β | 99.337 ± 0.001° |
| γ | 90° |
| Cell volume | 6352.59 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.099 |
| 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. |
4104565.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104565.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104565.cif |
| 29590 | 2011-11-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4104565 via cif-deposit CGI script. |
4104565.cif |
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Users of the data should acknowledge the original authors of the
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