Information card for entry 4066541

Structure parameters

• Chemical name: Ti{PhCH2N(CH2CH2NTs)2}(NMe2)(OiPr)
• Formula: C30 H42 N4 O5 S2 Ti
• Calculated formula: C30 H42 N4 O5 S2 Ti
• SMILES: [Ti]12([N](Cc3ccccc3)(CCN1S(=O)(=O)c1ccc(cc1)C)CCN2S(=O)(=O)c1ccc(cc1)C)(N(C)C)OC(C)C
• Title of publication: Ligand Variations in New Sulfonamide-Supported Group 4 Ring-Opening Polymerization Catalysts
• Authors of publication: Schwarz, Andrew D.; Herbert, Katherine R.; Paniagua, Cristina; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4171
• a: 8.3876 ± 0.0001 Å
• b: 18.7925 ± 0.0003 Å
• c: 10.4541 ± 0.0002 Å
• α: 90°
• β: 102.453 ± 0.001°
• γ: 90°
• Cell volume: 1609.05 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections included in the refinement: 0.0358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No