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Information card for entry 4066375
Preview
Coordinates | 4066375.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C45 H62 N2 O3 Zr |
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Calculated formula | C45 H62 N2 O3 Zr |
SMILES | [Zr]123([O]4CCCC4)(OC(=[N]2CC(C[N]3=C(O1)C12CC3CC(C2)CC(C1)C3)(C)C)C12CC3CC(C2)CC(C1)C3)(Cc1ccccc1)Cc1ccccc1 |
Title of publication | Synthesis, Structure, and Insertion Reactivity of Zirconium and Hafnium Amidate Benzyl Complexes |
Authors of publication | Thomson, Robert K.; Schafer, Laurel L. |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 16 |
Pages of publication | 3546 |
a | 8.8174 ± 0.0007 Å |
b | 11.5483 ± 0.0009 Å |
c | 21.155 ± 0.003 Å |
α | 86.984 ± 0.01° |
β | 82.894 ± 0.009° |
γ | 69.81 ± 0.006° |
Cell volume | 2006.1 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0494 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1065 |
Weighted residual factors for all reflections included in the refinement | 0.1127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation wavelength | 0.7108 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.