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Information card for entry 4107110
Preview
Coordinates | 4107110.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H62 B F20 O2 P Zr |
---|---|
Calculated formula | C62 H62 B F20 O2 P Zr |
SMILES | [Zr]12345678(OCC)(Oc9ccccc9[P+](C(C)(C)C)(C(C)(C)C)CC)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1(c(c(c(c(c1F)F)F)F)F)[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 |
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 | 10.7058 ± 0.0003 Å |
b | 16.8021 ± 0.0005 Å |
c | 17.3832 ± 0.0005 Å |
α | 93.162 ± 0.002° |
β | 100.509 ± 0.002° |
γ | 95.665 ± 0.002° |
Cell volume | 3050.86 ± 0.15 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 | 0.0616 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.1244 |
Weighted residual factors for all reflections included in the refinement | 0.1307 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/4107110.html
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Users of the data should acknowledge the original authors of the
structural data.