Information card for entry 4330646

Structure parameters

• Formula: C56 H48 Cl2 Li O6 Ti
• Calculated formula: C56 H48 Cl2 Li O6 Ti
• SMILES: [Ti]123(OC(C)C)[O](c4c(cccc4c4ccccc4)c4c(O1)c(ccc4)c1ccccc1)[Li]([O]3c1c(c3c(O2)c(ccc3)c2ccccc2)cccc1c1ccccc1)[O]1CCCC1.ClCCl
• 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: 11.092 ± 0.0002 Å
• b: 21.118 ± 0.0006 Å
• c: 20.417 ± 0.0005 Å
• α: 90°
• β: 92.43 ± 0.0012°
• γ: 90°
• Cell volume: 4778.2 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No