Information card for entry 4340232

Structure parameters

• Formula: C38 H68 O10 Ti2
• Calculated formula: C38 H68 O10 Ti2
• SMILES: C(C)(C)O[Ti]12(OC(C)C)(Oc3c([O]1[Ti]1([OH]C(C)C)(OC(C)C)(OC(C)C)[O]2c2cc(ccc2O1)C(C)(C)C)cc(cc3)C(C)(C)C)[OH]C(C)C
• Title of publication: Synthesis and X-ray structures of new titanium(IV) aryloxides and their exploitation for the ring opening polymerization of epsilon-caprolactone.
• Authors of publication: Davidson, Matthew G.; Jones, Matthew D.; Lunn, Matthew D.; Mahon, Mary F.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2282 - 2287
• a: 7.995 ± 0.0002 Å
• b: 11.661 ± 0.0003 Å
• c: 12.223 ± 0.0003 Å
• α: 81.75 ± 0.002°
• β: 72.735 ± 0.001°
• γ: 75.646 ± 0.001°
• Cell volume: 1051.22 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No