Information card for entry 4067702

Structure parameters

• Formula: C62 H88 N4 O4 Ti
• Calculated formula: C62 H88 N4 O4 Ti
• SMILES: c12c(cc(cc1N1C=3N(CC1)c1cc(cc(c1O[Ti]143(=C3N(c5c(c(cc(c5)C(C)(C)C)C(C)(C)C)O1)CCN3c1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)O2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
• 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: 14.5859 ± 0.0003 Å
• b: 24.0921 ± 0.0006 Å
• c: 17.6654 ± 0.0003 Å
• α: 90°
• β: 99.242 ± 0.001°
• γ: 90°
• Cell volume: 6127.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1035
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No