Information card for entry 1554180

Structure parameters

• Formula: C22 H26 Cl5 N2 O3 Ti
• Calculated formula: C22 H26 Cl5 N2 O3 Ti
• SMILES: c12c(cc(cc1C[N]13Cc4cc(cc(Cl)c4O[Ti]3([N](CC1)(C)C)(O2)([O]1CCCC1)Cl)Cl)Cl)Cl
• Title of publication: Radically Initiated Group Transfer Polymerization of Methacrylates by Titanium Amino-Phenolate Complexes
• Authors of publication: Coward, Daniel L.; Lake, Benjamin R. M.; Poli, Rinaldo; Shaver, Michael P.
• Journal of publication: Macromolecules
• Year of publication: 2019
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 3252
• a: 15.9365 ± 0.0003 Å
• b: 14.9569 ± 0.0002 Å
• c: 21.2219 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5058.47 ± 0.14 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No