Information card for entry 4067700

Structure parameters

• Formula: C36 H54 Cl4 N2 O3 Ti
• Calculated formula: C36 H54 Cl4 N2 O3 Ti
• SMILES: c12c(cc(cc1N1C3N(CC1)c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Ti]=3(O2)([O]1CCCC1)(Cl)Cl)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Synthesis and Structural Characterization of a Novel Family of Titanium Complexes Bearing a Tridentate Bis-phenolate-N-heterocyclic Carbene Dianionic Ligand and Their Use in the Controlled ROP ofrac-Lactide
• Authors of publication: Romain, Charles; Brelot, Lydia; Bellemin-Laponnaz, Stéphane; Dagorne, Samuel
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1191
• a: 10.0435 ± 0.0002 Å
• b: 12.9072 ± 0.0003 Å
• c: 30.7679 ± 0.0007 Å
• α: 95.75 ± 0.001°
• β: 92.786 ± 0.001°
• γ: 92.41 ± 0.001°
• Cell volume: 3959.37 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No