Information card for entry 7038456

Structure parameters

• Formula: C35 H46 Al Br2 N2 O2
• Calculated formula: C29 H39 Al Br2 N2 O2
• SMILES: Brc1cc(Br)cc2[C@H]3[N]4([Al@@](Oc12)(C)Oc1c(cc(cc1C4)C(C)(C)C)C(C)(C)C)C[C@@H]1N3CCCC1.Brc1cc(Br)cc2[C@@H]3[N]4([Al@](Oc12)(C)Oc1c(cc(cc1C4)C(C)(C)C)C(C)(C)C)C[C@H]1N3CCCC1
• 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: 17.4539 ± 0.0004 Å
• b: 8.5772 ± 0.0002 Å
• c: 23.1237 ± 0.0006 Å
• α: 90°
• β: 107.06 ± 0.003°
• γ: 90°
• Cell volume: 3309.42 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No