Information card for entry 7043298

Structure parameters

• Formula: C46 H78 N2 O5 Zr
• Calculated formula: C46 H78 N2 O5 Zr
• SMILES: [Zr]12(Oc3c(N4C=1N(CC4)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C)(OC(C)C)(OC(C)C)[O]1CCCC1.CCCCC
• Title of publication: Coordination behavior of bis-phenolate saturated and unsaturated N-heterocyclic carbene ligands to zirconium: reactivity and activity in the copolymerization of cyclohexene oxide with CO2
• Authors of publication: Lalrempuia, Ralte; Breivik, Frida; Törnroos, Karl W.; Le Roux, Erwan
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.627 ± 0.002 Å
• b: 13.587 ± 0.003 Å
• c: 19.235 ± 0.004 Å
• α: 72.856 ± 0.003°
• β: 78.644 ± 0.003°
• γ: 78.358 ± 0.003°
• Cell volume: 2329.2 ± 0.9 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0796
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No