Information card for entry 4086359

Structure parameters

• Formula: C18 H28 B Cl2 N O Ti
• Calculated formula: C18 H28 B Cl2 N O Ti
• SMILES: [Ti]1234(Cl)(Cl)(Oc5c(cccc5C)C)N5([B]1([C]2(=[C]3([CH]4=5)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: 8.9218 ± 0.0008 Å
• b: 16.424 ± 0.0014 Å
• c: 14.3339 ± 0.0013 Å
• α: 90°
• β: 106.201 ± 0.002°
• γ: 90°
• Cell volume: 2017 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No