Information card for entry 4086361

Structure parameters

• Formula: C22 H46 B Cl2 N2 P Ti
• Calculated formula: C22 H46 B Cl2 N2 P Ti
• SMILES: [Ti]1234(Cl)(Cl)(N5([B]1([C]3(=[C]4([CH]2=5)C)C)C)C(C)(C)C)N=P(C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: 1,2-Azaborolyl-Ligated Titanium(IV) Half-Metallocenes: Synthesis, Characterization, and Catalytic Activity in Ethylene Polymerization
• Authors of publication: Chen, Yang; Fang, Xiangdong; Dan, Wenyan
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 1
• Pages of publication: 15
• a: 29.391 ± 0.007 Å
• b: 12.383 ± 0.003 Å
• c: 17.599 ± 0.004 Å
• α: 90°
• β: 119.045 ± 0.004°
• γ: 90°
• Cell volume: 5600 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No