Information card for entry 4307362

Structure parameters

• Common name: (23) OPy2Ti(TPS)2
• Formula: C48 H42 N2 O4 Si2 Ti
• Calculated formula: C48 H42 N2 O4 Si2 Ti
• SMILES: [Ti]12(O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)(O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)(OCc3[n]2cccc3)OCc2[n]1cccc2
• Title of publication: Controlled Synthesis of a Structurally Characterized Family of Sterically Constrained Heterocyclic Alkoxy-Modified Titanium Alkoxides
• Authors of publication: Timothy J. Boyle; Robin M. Sewell; Leigh Anna M. Ottley; Harry D. Pratt; Christopher J. Quintana; Scott D. Bunge
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1825 - 1835
• a: 13.5219 ± 0.0015 Å
• b: 15.4673 ± 0.0017 Å
• c: 20.153 ± 0.002 Å
• α: 90°
• β: 100.152 ± 0.002°
• γ: 90°
• Cell volume: 4149 ± 0.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.0694
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No