Information card for entry 7105029

Structure parameters

• Formula: C57 H100 N2 O8 Zr2
• Calculated formula: C57 H100 N2 O8 Zr2
• SMILES: [Zr]123([O](C(C)C)[Zr]4([O]1C(C)C)(OC(C)C)(OC(C)C)[NH](c1c([NH]2c2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)cccc1)c1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C.CCCCC
• Title of publication: New facets of an old ligand: titanium and zirconium complexes of phenylenediamine bis(phenolate) in lactide polymerisation catalysis.
• Authors of publication: Zelikoff, Ayellet L; Kopilov, Jacob; Goldberg, Israel; Coates, Geoffrey W; Kol, Moshe
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal issue: 44
• Pages of publication: 6804 - 6806
• a: 14.4907 ± 0.0004 Å
• b: 15.2879 ± 0.0003 Å
• c: 15.5942 ± 0.0004 Å
• α: 66.3144 ± 0.0016°
• β: 80.8334 ± 0.001°
• γ: 81.8588 ± 0.0011°
• Cell volume: 3111.68 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0845
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No