Information card for entry 4330647

Structure parameters

• Formula: C72 H57 Cl2 Li O6 Ti
• Calculated formula: C72 H57 Cl2 Li O6 Ti
• SMILES: c12c(c3c(cc1c1ccccc1)cccc3)c1c(c(cc3c1cccc3)c1ccccc1)[O]1[Li]([O]3c4c(c5c(c(cc6c5cccc6)c5ccccc5)O[Ti]13(O2)OC(C)C)c1c(cc4c2ccccc2)cccc1)[O]1CCCC1.C(Cl)Cl
• Title of publication: Stereoselective Synthesis of Biphenolate/Binaphtolate Titanate and Zirconate Alkoxide Species: Structural Characterization and Use in the Controlled ROP of Lactide
• Authors of publication: Laurine Azor; Corinne Bailly; Lydia Brelot; Marc Henry; Pierre Mobian; Samuel Dagorne
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10876 - 10883
• a: 12.9378 ± 0.0004 Å
• b: 21.2271 ± 0.0007 Å
• c: 23.9465 ± 0.0006 Å
• α: 90°
• β: 106.882 ± 0.002°
• γ: 90°
• Cell volume: 6293.1 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No