Information card for entry 4071690

Structure parameters

• Formula: C80 H68 B2 F30 N2 O3 Ti2
• Calculated formula: C80 H68 B2 F30 N2 O3 Ti2
• SMILES: Fc1c(F)c(c(c(F)c1F)F)[B](O[Ti]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)c1c([NH]5CC)cccc1)O[Ti]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)c1c([NH]5CC)cccc1)O[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.C(CC)CC.C(CC)CC
• 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: 27.093 Å
• b: 11.969 Å
• c: 24.561 Å
• α: 90°
• β: 101.1°
• γ: 90°
• Cell volume: 7815.55 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No