Information card for entry 7004013

Structure parameters

• Chemical name: Ti(NtBu)(Me4DACH)Cl2
• Formula: C14 H32 Cl2 N4 Ti
• Calculated formula: C14 H32 Cl2 N4 Ti
• SMILES: C12(C[N]3(CC[N]([Ti]3([N]1(C)C)(=NC(C)(C)C)(Cl)Cl)(C2)C)C)C
• 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: 7.6347 ± 0.0003 Å
• b: 11.2775 ± 0.0006 Å
• c: 22.2136 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.6 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P c m n
• Hall space group symbol: -P 2n 2ac
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0552
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No