Information card for entry 7004014

Structure parameters

• Chemical name: Ti(N-2,6,-C6H3Me2)(Me4DACH)Cl2
• Formula: C20 H36 Cl6 N4 Ti
• Calculated formula: C20 H36 Cl6 N4 Ti
• SMILES: [Ti]12(Cl)(Cl)([N](C3(C[N]1(CC[N]2(C3)C)C)C)(C)C)=Nc1c(cccc1C)C.C(Cl)Cl.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: 12.1817 ± 0.0002 Å
• b: 15.2253 ± 0.0002 Å
• c: 15.2192 ± 0.0003 Å
• α: 90°
• β: 106.9 ± 0.0006°
• γ: 90°
• Cell volume: 2700.81 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0615
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No