Information card for entry 1501780

Structure parameters

• Formula: C36 H40 Cl2 N2 O4 Zr
• Calculated formula: C36 H40 Cl2 N2 O4 Zr
• SMILES: C1=[N](c2ccc(OC)cc2)[Zr]2(Cl)([N](=Cc3c(c(ccc3)C(C)(C)C)O2)c2ccc(OC)cc2)(Oc2c(cccc12)C(C)(C)C)Cl
• Title of publication: Zirconium-Catalyzed Polymerization of a Styrene: Catalyst Reactivation Mechanisms Using Alkenes and Dihydrogen
• Authors of publication: Theaker, Giles W.; Morton, Colin; Scott, Peter
• Journal of publication: Macromolecules
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 1393
• a: 23.2628 ± 0.0008 Å
• b: 8.7389 ± 0.0003 Å
• c: 16.6065 ± 0.0006 Å
• α: 90°
• β: 93.635 ± 0.003°
• γ: 90°
• Cell volume: 3369.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No