Information card for entry 4088122

Structure parameters

• Formula: C49 H71 Cl15 N6 O3 Ti2
• Calculated formula: C49 H71 Cl15 N6 O3 Ti2
• SMILES: [Ti]1(O[Ti]2(Oc3c(cc(cc3[C@H]3N2CC[n+]2c3n(cc2)C(C)C)C(C)(C)C)C(C)(C)C)(Cl)(Cl)Cl)(Oc2c(cc(cc2[C@H]2N1CC[n+]1c2n(cc1)C(C)C)C(C)(C)C)C(C)(C)C)(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Ti]1(O[Ti]2(Oc3c(cc(cc3[C@@H]3N2CC[n+]2c3n(cc2)C(C)C)C(C)(C)C)C(C)(C)C)(Cl)(Cl)Cl)(Oc2c(cc(cc2[C@@H]2N1CC[n+]1c2n(cc1)C(C)C)C(C)(C)C)C(C)(C)C)(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Brønsted Base-Induced Rearrangement and Nucleophilic Addition of O/N-Functionalized NHCs and Relative Group 4 Metal Complexes for Ethylene Polymerization Catalysis
• Authors of publication: Wan, Li; Zhang, Dao
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 138
• a: 44.813 ± 0.003 Å
• b: 44.813 ± 0.003 Å
• c: 16.8439 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 33826 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No