Information card for entry 7003471

Structure parameters

• Formula: C38 H46 N2 O4 Zr
• Calculated formula: C38 H46 N2 O4 Zr
• SMILES: c12c(cc(cc1)C)C=[N]([C@@H](c1ccccc1)C)[Zr]1(OC(C)C)([N](=Cc3c(ccc(c3)C)O1)[C@H](C)c1ccccc1)(O2)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: 18.893 ± 0.0004 Å
• b: 9.555 ± 0.0002 Å
• c: 11.131 ± 0.0002 Å
• α: 90°
• β: 120.844 ± 0.001°
• γ: 90°
• Cell volume: 1725.2 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No