Information card for entry 4086357

Structure parameters

• Common name: Titanium boron chloride
• Formula: C19 H40 B Cl2 N2 P Ti
• Calculated formula: C19 H40 B Cl2 N2 P Ti
• SMILES: [Ti]1234(Cl)(Cl)(N5([B]1([C]4(=[C]3([CH]2=5)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: 8.5993 ± 0.0002 Å
• b: 14.5811 ± 0.0004 Å
• c: 19.6033 ± 0.0005 Å
• α: 90°
• β: 100.399 ± 0.002°
• γ: 90°
• Cell volume: 2417.63 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No