Information card for entry 4067703

Structure parameters

• Formula: C37 H58 N2 O4 Ti
• Calculated formula: C37 H58 N2 O4 Ti
• SMILES: c12c(cc(cc1N1C=3N(CC1)c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Ti]3(O2)(OC(C)C)OC(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: 10.6611 ± 0.0003 Å
• b: 13.6236 ± 0.0005 Å
• c: 13.9516 ± 0.0005 Å
• α: 115.036 ± 0.003°
• β: 91.654 ± 0.002°
• γ: 94.881 ± 0.002°
• Cell volume: 1824.59 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.1011
• Weighted residual factors for significantly intense reflections: 0.3078
• Weighted residual factors for all reflections included in the refinement: 0.318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No