Information card for entry 4081051

Structure parameters

• Formula: C23 H25 Cl2 N Ti
• Calculated formula: C23 H25 Cl2 N Ti
• SMILES: [Ti]12345(Cl)(Cl)N(Cc6c([c]71[c]2([c]3([c]4([c]57C)C)C)C)cccc6)c1ccc(cc1)C
• Title of publication: New Titanium(IV) Complexes with 2-Cyclopentadienylbenzylamido Ligands: Synthesis, Characterization, and Catalytic Properties for Ethylene Polymerization and Copolymerization with 1-Hexene
• Authors of publication: Tao, Xin; Wu, Qiaolin; Huo, Hang; Gao, Wei; Mu, Ying
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4185
• a: 16.0318 ± 0.001 Å
• b: 8.4255 ± 0.0005 Å
• c: 16.4358 ± 0.001 Å
• α: 90°
• β: 107.699 ± 0.001°
• γ: 90°
• Cell volume: 2115 ± 0.2 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No