Information card for entry 7003470

Structure parameters

• Formula: C36 H42 N2 O4 Zr
• Calculated formula: C36 H42 N2 O4 Zr
• SMILES: [Zr]12(Oc3ccccc3C=[N]1[C@H](C)c1ccccc1)(Oc1ccccc1C=[N]2[C@H](C)c1ccccc1)(OC(C)C)OC(C)C
• Title of publication: Robust chiral zirconium alkoxide initiators for the room-temperature stereoselective ring-opening polymerisation of rac-lactide
• Authors of publication: Chmura, Amanda J.; Cousins, David M.; Davidson, Matthew G.; Jones, Matthew D.; Lunn, Matthew D.; Mahon, Mary F.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 11
• Pages of publication: 1437 - 1443
• a: 17.696 ± 0.0002 Å
• b: 10.418 ± 0.0003 Å
• c: 18.288 ± 0.0003 Å
• α: 90°
• β: 101.488 ± 0.001°
• γ: 90°
• Cell volume: 3303.98 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No