Information card for entry 7043299

Structure parameters

• Formula: C44 H58 Cl2 N2 O3 Zr
• Calculated formula: C44 H58 Cl2 N2 O3 Zr
• SMILES: [Zr]1(Cl)(Cl)(Oc2c(n3c[n+](c4c3cccc4)c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)OC(C)C.c1ccccc1
• 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: 11.3763 ± 0.0008 Å
• b: 17.4465 ± 0.0012 Å
• c: 21.9304 ± 0.0015 Å
• α: 90°
• β: 97.68 ± 0.001°
• γ: 90°
• Cell volume: 4313.6 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No