Information card for entry 4074093

Structure parameters

• Formula: C20 H27 N Ti
• Calculated formula: C20 H27 N Ti
• SMILES: [Ti]12345(N6c7c([c]81[c]2([c]3([c]4([c]58C)C)C)C)cccc7CCC6)(C)C
• Title of publication: Ortho Lithiation of Tetrahydroquinoline Derivatives and Its Use for the Facile Construction of Polymerization Catalysts
• Authors of publication: Wu, Chun Ji; Lee, Sang Hoon; Yun, Hoseop; Lee, Bun Yeoul
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6685
• a: 14.465 ± 0.005 Å
• b: 8.585 ± 0.002 Å
• c: 16.138 ± 0.004 Å
• α: 90°
• β: 116.824 ± 0.011°
• γ: 90°
• Cell volume: 1788.4 ± 0.9 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No