Information card for entry 7038468

Structure parameters

• Formula: C62 H86 I4 N4 O4 Zr
• Calculated formula: C62 H86 I4 N4 O4 Zr
• SMILES: Ic1c2O[Zr]345([N]6([C@H](N7CCCC[C@H]7C6)c2cc(I)c1)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)Oc1c(I)cc(I)cc1[C@@H]1[N]4(C[C@H]2N1CCCC2)Cc1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C.CCCCCC.Ic1c2O[Zr]345([N]6([C@@H](N7CCCC[C@@H]7C6)c2cc(I)c1)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)Oc1c(I)cc(I)cc1[C@H]1[N]4(C[C@@H]2N1CCCC2)Cc1c(O5)c(cc(c1)C(C)(C)C)C(C)(C)C.CCCCCC
• Title of publication: Aminopiperidine based complexes for lactide polymerisation.
• Authors of publication: McKeown, P.; Davidson, M. G.; Lowe, J. P.; Mahon, M. F.; Thomas, L. H.; Woodman, T. J.; Jones, M. D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 5374 - 5387
• a: 19.5802 ± 0.0005 Å
• b: 18.0805 ± 0.0003 Å
• c: 19.3122 ± 0.0005 Å
• α: 90°
• β: 108.576 ± 0.003°
• γ: 90°
• Cell volume: 6480.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No