Information card for entry 4072586

Structure parameters

• Chemical name: Cp*Ti(N-2,6-C6H3iPr2)Cl(py)
• Formula: C27 H37 Cl N2 Ti
• Calculated formula: C27 H37 Cl N2 Ti
• SMILES: [Ti]1234(Cl)(=Nc5c(cccc5C(C)C)C(C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)[n]1ccccc1
• Title of publication: Cyclopentadienyl Titanium Imido Compounds and Their Ethylene Polymerization Capability: Control of Molecular Weight Distributions by Imido N-Substituents
• Authors of publication: Owen, Christopher T.; Bolton, Paul D.; Cowley, Andrew R.; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 83
• a: 17.7428 ± 0.0002 Å
• b: 13.2892 ± 0.0002 Å
• c: 21.3972 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5045.19 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No