Information card for entry 7003469

Structure parameters

• Formula: C38 H46 N2 O6 Ti
• Calculated formula: C38 H46 N2 O6 Ti
• SMILES: O1[Ti]2([N](=Cc3c1ccc(c3)OC)[C@H](C)c1ccccc1)([N](=Cc1c(ccc(c1)OC)O2)[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: 19.945 ± 0.0002 Å
• b: 9.406 ± 0.0002 Å
• c: 11.181 ± 0.0002 Å
• α: 90°
• β: 122.98 ± 0.001°
• γ: 90°
• Cell volume: 1759.58 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No