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Information card for entry 4064564
Preview
Coordinates | 4064564.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H58 Cl6 N4 O4 Zr2 |
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Calculated formula | C48 H58 Cl6 N4 O4 Zr2 |
SMILES | [Zr]123(Cl)(Cl)([Cl][Zr]45(Cl)(Cl)([Cl]1)[N]1=C(OC[C@@H]1C(C)C)c1c5c(ccc1)C1OC[C@@H]([N]4=1)C(C)C)[N]1=C(OC[C@@H]1C(C)C)c1c3c(ccc1)C1OC[C@@H]([N]2=1)C(C)C.c1ccccc1.c1ccccc1 |
Title of publication | NCN-Pincer Metal Complexes (Ti, Cr, V, Zr, Hf, and Nb) of the Phebox Ligand (S,S)-2,6-Bis(4′-isopropyl-2′-oxazolinyl)phenyl |
Authors of publication | Chuchuryukin, Alexey V.; Huang, Rubin; Lutz, Martin; Chadwick, John C.; Spek, Anthony L.; van Koten, Gerard |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 10 |
Pages of publication | 2819 |
a | 12.5881 ± 0.0007 Å |
b | 15.8811 ± 0.0007 Å |
c | 13.1308 ± 0.0005 Å |
α | 90° |
β | 92.657 ± 0.002° |
γ | 90° |
Cell volume | 2622.2 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0201 |
Residual factor for significantly intense reflections | 0.0173 |
Weighted residual factors for significantly intense reflections | 0.0397 |
Weighted residual factors for all reflections included in the refinement | 0.0407 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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/4064564.html
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Users of the data should acknowledge the original authors of the
structural data.