Information card for entry 7042592

Structure parameters

• Formula: C48 H68 N4 O4 Ti
• Calculated formula: C48 H68 N4 O4 Ti
• SMILES: [Ti]123(OC(C)C)([N](=Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@H](c2ncccc2)[C@@H]([NH]1Cc1ncccc1)c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)OC(C)C.[Ti]123(OC(C)C)([N](=Cc4c(O2)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@@H](c2ncccc2)[C@H]([NH]1Cc1ncccc1)c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)OC(C)C
• Title of publication: Ligands and complexes based on piperidine and their exploitation of the ring opening polymerisation of rac-lactide.
• Authors of publication: McKeown, Paul; Brown-Humes, James; Davidson, Matthew G.; Mahon, Mary F.; Woodman, Timothy J.; Jones, Matthew D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 5048 - 5057
• a: 10.4459 ± 0.0005 Å
• b: 30.1019 ± 0.0004 Å
• c: 14.9279 ± 0.0003 Å
• α: 90°
• β: 103.009 ± 0.003°
• γ: 90°
• Cell volume: 4573.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0412
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No