Information card for entry 7032909

Structure parameters

• Formula: C49 H62 N6 O4 Zr
• Calculated formula: C49 H62 N6 O4 Zr
• SMILES: [Zr]12(Oc3c(n4[n]1c1ccccc1n4)cc(cc3C(C)(C)C)C(C)(C)C)(Oc1c(n3[n]2c2ccccc2n3)cc(cc1C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C.CCCCCC
• Title of publication: Facilely synthesized benzotriazole phenolate zirconium complexes as versatile catalysts for copolymerization of carbon dioxide with cyclohexene oxide and lactide polymerization.
• Authors of publication: Chuang, Hui-Ju; Ko, Bao-Tsan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 598 - 607
• a: 10.6166 ± 0.0007 Å
• b: 21.7128 ± 0.0013 Å
• c: 22.4253 ± 0.0014 Å
• α: 105.216 ± 0.004°
• β: 98.526 ± 0.004°
• γ: 95.426 ± 0.004°
• Cell volume: 4884.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1766
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2525
• Weighted residual factors for all reflections included in the refinement: 0.2959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No