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Information card for entry 4107099
Preview
Coordinates | 4107099.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49 H32 B F20 O3 P Zr |
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Calculated formula | C49 H32 B F20 O3 P Zr |
SMILES | [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.[cH]12[cH]3[cH]4[cH]5[cH]1[Zr]167892345([cH]2[cH]8[cH]7[cH]6[cH]12)Oc1c(cccc1)[P+](C(=O)O9)(C(C)(C)C)C(C)(C)C |
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 | 11.4617 ± 0.0006 Å |
b | 17.7678 ± 0.0008 Å |
c | 22.7861 ± 0.001 Å |
α | 90° |
β | 100.121 ± 0.002° |
γ | 90° |
Cell volume | 4568.2 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
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 | 0.069 |
Residual factor for significantly intense reflections | 0.0643 |
Weighted residual factors for significantly intense reflections | 0.147 |
Weighted residual factors for all reflections included in the refinement | 0.1507 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4107099.html
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Users of the data should acknowledge the original authors of the
structural data.