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Information card for entry 7055794
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Coordinates | 7055794.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Zr1 |
---|---|
Formula | C72 H100 N4 O8 Zr2 |
Calculated formula | C72 H100 N4 O8 Zr2 |
SMILES | [O]12[Zr]34567([O]([C@H]8[C@H]([N]3=Cc3c(O6)c(C(C)(C)C)cc(c3)C)CCCC8)[Zr]36891([O]4[C@@H]1[C@@H]([N]3=Cc3c(O8)c(C(C)(C)C)cc(c3)C)CCCC1)[O]5[C@@H]1[C@@H]([N]6=Cc3c(O9)c(C(C)(C)C)cc(c3)C)CCCC1)Oc1c(C=[N]7[C@H]3[C@H]2CCCC3)cc(cc1C(C)(C)C)C.[O]12[Zr]34567([O]([C@@H]8[C@@H]([N]3=Cc3c(O6)c(C(C)(C)C)cc(c3)C)CCCC8)[Zr]36891([O]4[C@H]1[C@H]([N]3=Cc3c(O8)c(C(C)(C)C)cc(c3)C)CCCC1)[O]5[C@H]1[C@H]([N]6=Cc3c(O9)c(C(C)(C)C)cc(c3)C)CCCC1)Oc1c(C=[N]7[C@@H]3[C@@H]2CCCC3)cc(cc1C(C)(C)C)C |
Title of publication | Synthesis and structural characterization of titanium and zirconium complexes containing half-salen ligands as catalysts for polymerization reactions |
Authors of publication | Mandal, Mrinmay; Monkowius, Uwe; Chakraborty, Debashis |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
a | 20.5673 ± 0.0008 Å |
b | 13.9216 ± 0.0005 Å |
c | 29.0288 ± 0.001 Å |
α | 90° |
β | 108.378 ± 0.001° |
γ | 90° |
Cell volume | 7887.9 ± 0.5 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 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 | 0.0542 |
Residual factor for significantly intense reflections | 0.0402 |
Weighted residual factors for significantly intense reflections | 0.1089 |
Weighted residual factors for all reflections included in the refinement | 0.1153 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7055794.html
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