Information card for entry 4071689

Structure parameters

• Formula: C16 H19 Cl2 N Ti
• Calculated formula: C16 H19 Cl2 N Ti
• SMILES: [Ti]12345(Cl)(Cl)N(c6c(cccc6)[c]65[c]1([c]3(C)[c]4([c]26C)C)C)C
• Title of publication: CO2-Mediatedortho-Lithiation ofN-Alkylanilines and Its Use for the Construction of Polymerization Catalysts
• Authors of publication: Wu, Chun Ji; Lee, Sang Hoon; Yu, Seung Tack; Na, Sung Jae; Yun, Hoseop; Lee, Bun Yeoul
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3907
• a: 9.1152 ± 0.0005 Å
• b: 13.6101 ± 0.0005 Å
• c: 13.2743 ± 0.0005 Å
• α: 90°
• β: 102.881 ± 0.0014°
• γ: 90°
• Cell volume: 1605.36 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0798
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No