Information card for entry 7105027

Structure parameters

• Formula: C57 H100 N2 O8 Ti2
• Calculated formula: C57 H100 N2 O8 Ti2
• SMILES: [Ti]123([O](C(C)C)[Ti]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: 17.9559 ± 0.0002 Å
• b: 19.0596 ± 0.0003 Å
• c: 18.6149 ± 0.0003 Å
• α: 90°
• β: 110.538 ± 0.0012°
• γ: 90°
• Cell volume: 5965.7 ± 0.15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0963
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No