Information card for entry 7004016

Structure parameters

• Chemical name: Ti(N-2-C6H4tBu)(Me4DACH)Cl2
• Formula: C20 H36 Cl2 N4 Ti
• Calculated formula: C20 H36 Cl2 N4 Ti
• SMILES: [Ti]12([N](C3(C[N]1(CC[N]2(C3)C)C)C)(C)C)(=Nc1c(cccc1)C(C)(C)C)(Cl)Cl
• Title of publication: Imido titanium compounds bearing the 6-dimethylamino-1,4,6-trimethyl-1,4-diazacycloheptane ligand: synthesis, structures, solution dynamics and ethylene polymerisation capability
• Authors of publication: Hayday, Gregory J.; Wang, Chao; Rees, Nicholas H.; Mountford, Philip
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 25
• Pages of publication: 3301 - 3310
• a: 23.3237 ± 0.0009 Å
• b: 12.9435 ± 0.0004 Å
• c: 7.7526 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2340.43 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1212
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No