Information card for entry 4074396

Structure parameters

• Chemical name: Ti(NtBu)(Me3[9]aneN3)Me2 . C6H6
• Formula: C21 H42 N4 Ti
• Calculated formula: C21 H42 N4 Ti
• SMILES: [Ti]12(=NC(C)(C)C)([N]3(CC[N]1(CC[N]2(CC3)C)C)C)(C)C.c1ccccc1
• Title of publication: Synthesis and Ethylene Polymerization Capability of Metallocene-like Imido Titanium Dialkyl Compounds and Their Reactions with AliBu3
• Authors of publication: Bolton, Paul D.; Adams, Nico; Clot, Eric; Cowley, Andrew R.; Wilson, Paul J.; Schröder, Martin; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 5549
• a: 16.6168 ± 0.0003 Å
• b: 9.066 ± 0.0002 Å
• c: 17.3742 ± 0.0004 Å
• α: 90°
• β: 114.96 ± 0.01°
• γ: 90°
• Cell volume: 2372.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0439
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No