Information card for entry 4307349

Structure parameters

• Common name: (7) Ti(OPy)2(DPE)2
• Formula: C47 H46 N2 O4 Ti
• Calculated formula: C47 H46 N2 O4 Ti
• SMILES: [Ti]12(OCc3[n]1cccc3)(OCc1[n]2cccc1)(OC(C)(c1ccccc1)c1ccccc1)OC(C)(c1ccccc1)c1ccccc1.Cc1ccccc1
• 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: 14.9826 ± 0.001 Å
• b: 17.7669 ± 0.0012 Å
• c: 15.9923 ± 0.0011 Å
• α: 90°
• β: 111.492 ± 0.001°
• γ: 90°
• Cell volume: 3961.1 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0559
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No