Information card for entry 7038466

Structure parameters

• Formula: C62 H86 Cl4 N4 O4 Zr
• Calculated formula: C62 H86 Cl4 N4 O4 Zr
• SMILES: [Zr]1234(Oc5c(cc(cc5C[N]51C[C@H]1N(CCCC1)[C@@H]5c1cc(Cl)cc(Cl)c1O2)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C[N]13C[C@H]2N(CCCC2)[C@@H]1c1cc(Cl)cc(Cl)c1O4)C(C)(C)C)C(C)(C)C.C(CCCC)C.[Zr]1234(Oc5c(cc(cc5C[N]51C[C@@H]1N(CCCC1)[C@H]5c1cc(Cl)cc(Cl)c1O2)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C[N]13C[C@@H]2N(CCCC2)[C@H]1c1cc(Cl)cc(Cl)c1O4)C(C)(C)C)C(C)(C)C.C(CCCC)C
• 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: 13.974 ± 0.0008 Å
• b: 14.311 ± 0.0007 Å
• c: 17.277 ± 0.0006 Å
• α: 74.9 ± 0.003°
• β: 87.307 ± 0.003°
• γ: 73.892 ± 0.002°
• Cell volume: 3203.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1794
• Residual factor for significantly intense reflections: 0.1065
• Weighted residual factors for significantly intense reflections: 0.2707
• Weighted residual factors for all reflections included in the refinement: 0.3112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No