Information card for entry 7042591

Structure parameters

• Formula: C44 H72 N2 O4 Zr
• Calculated formula: C44 H72 N2 O4 Zr
• SMILES: C(C)(C)(O[Zr]12([N]3([C@H](N4CCCC[C@H]4C3)c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)OC(C)(C)C)C.C(C)(C)(O[Zr]12([N]3([C@@H](N4CCCC[C@@H]4C3)c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)OC(C)(C)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: 11.32 ± 0.0004 Å
• b: 11.4648 ± 0.0005 Å
• c: 18.7325 ± 0.0007 Å
• α: 78.072 ± 0.003°
• β: 72.528 ± 0.003°
• γ: 76.808 ± 0.003°
• Cell volume: 2232.65 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No