Information card for entry 4330648

Structure parameters

• Formula: C56 H48 O6 Zr
• Calculated formula: C56 H48 O6 Zr
• SMILES: [Zr]12(Oc3c(c4ccccc4)cccc3c3cccc(c3O1)c1ccccc1)(Oc1c(c3ccccc3)cccc1c1cccc(c1O2)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• 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: 9.785 ± 0.003 Å
• b: 13.75 ± 0.003 Å
• c: 17.194 ± 0.005 Å
• α: 89.13 ± 0.02°
• β: 85.11 ± 0.02°
• γ: 73.82°
• Cell volume: 2213.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No