Information card for entry 4307355

Structure parameters

• Common name: (15) Ti(OPy)2(DPP)2
• Formula: C53 H46 N4 O4 Ti
• Calculated formula: C55 H46 N2 O4 Ti
• SMILES: [Ti]12(Oc3c(c4ccccc4)cccc3c3ccccc3)([n]3ccccc3CO1)(Oc1c(c3ccccc3)cccc1c1ccccc1)OCc1[n]2cccc1.c1(ccccc1)C
• 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: 17.035 ± 0.004 Å
• b: 12.937 ± 0.003 Å
• c: 19.793 ± 0.004 Å
• α: 90°
• β: 98.875 ± 0.004°
• γ: 90°
• Cell volume: 4309.8 ± 1.7 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No