Information card for entry 4307360

Structure parameters

• Common name: (20) Ti(OPy)2(DAP)2
• Formula: C29 H31 N7 O4 Ti
• Calculated formula: C29 H31 N7 O4 Ti
• SMILES: Nc1c(c(O[Ti]23(OCc4[n]3cccc4)(OCc3[n]2cccc3)Oc2c(c(N)ccc2)N)ccc1)N.n1ccccc1
• 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: 13.045 ± 0.003 Å
• b: 12.353 ± 0.002 Å
• c: 18.017 ± 0.004 Å
• α: 90°
• β: 94.391 ± 0.004°
• γ: 90°
• Cell volume: 2894.8 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1371
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No