Information card for entry 7102465

Structure parameters

• Common name: (Ti(Me3(9)aneN3)(N-t-Bu)Me2) . C6H6
• Chemical name: [Ti(Me3[9]aneN3)(N-t-Bu)Me2] . C6H6
• Formula: C21 H42 N4 Ti
• Calculated formula: C21 H42 N4 Ti
• SMILES: [Ti]12([N]3(CC[N]1(CC[N]2(CC3)C)C)C)(C)(C)=NC(C)(C)C.c1ccccc1
• Title of publication: Discovery and evaluation of highly active imidotitanium ethylene polymerisation catalysts using high throughput catalyst screening.
• Authors of publication: Adams, Nico; Arts, Henricus J; Bolton, Paul D; Cowell, Dan; Dubberley, Stuart R; Friederichs, Nic; Grant, Craig M; Kranenburg, Mirko; Sealey, Andrew J; Wang, Bing; Wilson, Paul J; Cowley, Andrew R; Mountford, Philip; Schröder, Martin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 4
• Pages of publication: 434 - 435
• a: 16.6168 ± 0.0003 Å
• b: 9.066 ± 0.0002 Å
• c: 17.3742 ± 0.0004 Å
• α: 90°
• β: 114.96°
• γ: 90°
• Cell volume: 2373 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