Information card for entry 4067701

Structure parameters

• Formula: C38 H59 Cl N2 O4 Ti
• Calculated formula: C38 H59 Cl N2 O4 Ti
• SMILES: C(C)(C)O[Ti]12(=C3N(c4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O1)CCN3c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O2)([O]1CCCC1)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: 14.0186 ± 0.0006 Å
• b: 16.1746 ± 0.0007 Å
• c: 17.1108 ± 0.0008 Å
• α: 90°
• β: 98.816 ± 0.001°
• γ: 90°
• Cell volume: 3834 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No