Information card for entry 4307347

Structure parameters

• Common name: (5) Ti(Opy)2(Obut)2
• Formula: C20 H30 N2 O4 Ti
• Calculated formula: C20 H30 N2 O4 Ti
• SMILES: [Ti]12(OC(C)(C)C)(OC(C)(C)C)(OCc3[n]1cccc3)OCc1[n]2cccc1
• 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: 15.122 ± 0.004 Å
• b: 17.851 ± 0.005 Å
• c: 16.628 ± 0.004 Å
• α: 90°
• β: 101.728 ± 0.005°
• γ: 90°
• Cell volume: 4395 ± 2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 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: 0.1605
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No