Information card for entry 7126602

Structure parameters

• Formula: C81 H94 Al2 Cl4 N4 O6
• Calculated formula: C81 H94 Al2 Cl4 N4 O6
• SMILES: Clc1cc(Cl)cc2C=[N]3[Al]45(Oc6c(cc(cc6[NH]4CC3)C(C)(C)C)C(C)(C)C)(Oc12)[O]([Al]123(Oc4c([NH]1CC[N]3=Cc1cc(Cl)cc(Cl)c1O2)cc(cc4C(C)(C)C)C(C)(C)C)[O]5Cc1ccccc1)Cc1ccccc1.Cc1ccccc1.c1cc(ccc1)C.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: 9.8297 ± 0.0011 Å
• b: 29.388 ± 0.008 Å
• c: 25.847 ± 0.002 Å
• α: 90°
• β: 94.656 ± 0.009°
• γ: 90°
• Cell volume: 7442 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 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: 0.2233
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.277
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No