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Information card for entry 7023812
Preview
Coordinates | 7023812.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C53 H68 N2 O3 Zr |
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Calculated formula | C53 H68 N2 O3 Zr |
SMILES | [Zr]12(Oc3c(N4C=2N(c2c4cccc2)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1.O(CC)CC |
Title of publication | Addition of a phosphine ligand switches an N-heterocyclic carbene-zirconium catalyst from oligomerization to polymerization of 1-hexene. |
Authors of publication | Despagnet-Ayoub, Emmanuelle; Henling, Lawrence M.; Labinger, Jay A.; Bercaw, John E. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2013 |
Journal volume | 42 |
Journal issue | 44 |
Pages of publication | 15544 - 15547 |
a | 21.4874 ± 0.0019 Å |
b | 21.1068 ± 0.0018 Å |
c | 22.3719 ± 0.0018 Å |
α | 90° |
β | 111.269 ± 0.002° |
γ | 90° |
Cell volume | 9455.2 ± 1.4 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.098 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.0924 |
Weighted residual factors for all reflections included in the refinement | 0.1049 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
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/7023812.html
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