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Information card for entry 4107098
Preview
| Coordinates | 4107098.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H48 B F20 O P Zr |
|---|---|
| Calculated formula | C56 H48 B F20 O P Zr |
| SMILES | [Zr]123456789([P](c%10c(O1)cccc%10)(C(C)C)C(C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Frustrated Lewis Pairs beyond the Main Group: Synthesis, Reactivity, and Small Molecule Activation with Cationic Zirconocene-Phosphinoaryloxide Complexes |
| Authors of publication | Andy M. Chapman; Mairi F. Haddow; Duncan F. Wass |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 18463 - 18478 |
| a | 10.7416 ± 0.0001 Å |
| b | 13.5111 ± 0.0002 Å |
| c | 17.9314 ± 0.0002 Å |
| α | 90° |
| β | 99.51 ± 0.001° |
| γ | 90° |
| Cell volume | 2566.63 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178816 (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 4/10/70. |
4107098.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4107098.cif |
| 54749 | 2012-04-29 | cif/ Adding structures of 4107098 via cif-deposit CGI script. |
4107098.cif |
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Users of the data should acknowledge the original authors of the
structural data.