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Information card for entry 4110071
Preview
| Coordinates | 4110071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H46 B F20 Ir O3 P2 |
|---|---|
| Calculated formula | C49 H46 B F20 Ir O3 P2 |
| SMILES | [IrH]12([P](C(C)(C)C)(C(C)(C)C)Oc3cccc(c23)O[P]1(C(C)(C)C)C(C)(C)C)[O]=C(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Iridium-Catalyzed Reduction of Alkyl Halides by Triethylsilane |
| Authors of publication | Jian Yang; Maurice Brookhart |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12656 - 12657 |
| a | 13.4226 ± 0.0006 Å |
| b | 14.0327 ± 0.0006 Å |
| c | 15.1067 ± 0.0007 Å |
| α | 72.376 ± 0.003° |
| β | 75.702 ± 0.002° |
| γ | 77.404 ± 0.002° |
| Cell volume | 2596 ± 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 | 0.0327 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0694 |
| Weighted residual factors for all reflections included in the refinement | 0.0712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110071.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110071.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110071.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110071.cif |
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Users of the data should acknowledge the original authors of the
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