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Information card for entry 4085591
Preview
| Coordinates | 4085591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Bis(pentamethylcyclopentadienyl)-zirconium (IV) (Z)-1,2-diphenyl-3-(4-(trifluoromethyl)phenyl)prop-1-ene-1,3-bis(olate) |
|---|---|
| Formula | C48 H51 F3 O2 Zr |
| Calculated formula | C48 H51 F3 O2 Zr |
| Title of publication | Synthesis and Reactivity of Dioxazirconacyclohexenes: Development of a Zirconium‒Oxo-Mediated Alkyne‒Aldehyde Coupling Reaction |
| Authors of publication | Kortman, Gregory D.; Orr, Meghan J.; Hull, Kami L. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 6 |
| Pages of publication | 1013 |
| a | 10.052 ± 0.0009 Å |
| b | 10.4234 ± 0.001 Å |
| c | 20.1422 ± 0.0019 Å |
| α | 78.945 ± 0.004° |
| β | 87.194 ± 0.005° |
| γ | 83.212 ± 0.005° |
| Cell volume | 2056 ± 0.3 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0783 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4085591.cif |
| 134853 | 2015-04-04 | cif/ Updating files of 4085591 Original log message: Adding full bibliography for 4085591.cif. |
4085591.cif |
| 133328 | 2015-03-06 | cif/ Adding structures of 4085591 via cif-deposit CGI script. |
4085591.cif |
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Users of the data should acknowledge the original authors of the
structural data.