Information card for entry 4340233

Structure parameters

• Formula: C46 H84 O10 Ti2
• Calculated formula: C46 H84 O10 Ti2
• SMILES: C(C)(C)[OH][Ti]123(OC(C)C)(OC(C)C)[O]4c5c(O[Ti]34([OH]C(C)C)(OC(C)C)(OC(C)C)[O]1c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c(cc(c5)C(C)(C)C)C(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: 11.52 ± 0.0001 Å
• b: 17.579 ± 0.0001 Å
• c: 12.66 ± 0.0002 Å
• α: 90°
• β: 96.007 ± 0.01°
• γ: 90°
• Cell volume: 2549.7 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No