Information card for entry 4086360

Structure parameters

• Common name: Titanium boron nitride
• Formula: C7 H13 B Cl3 N Ti
• Calculated formula: C7 H13 B Cl3 N Ti
• SMILES: [Ti]1234([C]5([B]4(N2(=[CH]3[C]1=5C)C)C)C)(Cl)(Cl)Cl
• 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: 6.6239 ± 0.0005 Å
• b: 12.6714 ± 0.0008 Å
• c: 7.725 ± 0.0007 Å
• α: 90°
• β: 106.865 ± 0.008°
• γ: 90°
• Cell volume: 620.5 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1569
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No