Information card for entry 7126604

Structure parameters

• Formula: C81 H94 Al2 Br4 N4 O6
• Calculated formula: C81 H94 Al2 Br4 N4 O6
• SMILES: Brc1c2O[Al]3456(Oc7c(cc(cc7[NH]3CC[N]4=Cc2cc(Br)c1)C(C)(C)C)C(C)(C)C)[Al]123(Oc4c(cc(cc4[NH]1CC[N]3=Cc1c(O2)c(Br)cc(Br)c1)C(C)(C)C)C(C)(C)C)([O]5Cc1ccccc1)[O]6Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Novel hybrid aluminium(iii)-catalen complexes as highly active catalysts for lactide polymerisation: towards industrial relevance.
• Authors of publication: Payne, Jack; McKeown, Paul; Kociok-Köhn, Gabriele; Jones, Matthew D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 52
• Pages of publication: 7163 - 7166
• a: 9.8437 ± 0.0007 Å
• b: 29.3 ± 0.004 Å
• c: 26.1541 ± 0.0019 Å
• α: 90°
• β: 94.073 ± 0.007°
• γ: 90°
• Cell volume: 7524.3 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.2207
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No