Information card for entry 7039842

Structure parameters

• Formula: C114 H116 Al N13 O4
• Calculated formula: C106 H104 Al N9 O4
• SMILES: [Al]1234(Oc5c6cc(cc5C=[N]1c1ccccc1CCc1ccccc1N=Cc1c(O)c(cc(c1)C(C)(C)C)C=Nc1ccccc1CCc1ccccc1N=C6)C(C)(C)C)Oc1c5cc(cc1C=Nc1ccccc1CCc1ccccc1N=Cc1c(O2)c(cc(c1)C(C)(C)C)C=[N]3c1ccccc1CCc1ccccc1[N]4=C5)C(C)(C)C.N#CC
• Title of publication: Structural studies of Schiff-base [2 + 2] macrocycles derived from 2,2'-oxydianiline and the ROP capability of their organoaluminium complexes.
• Authors of publication: Yang, Wenxue; Zhao, Ke-Qing; Prior, Timothy J.; Hughes, David L.; Arbaoui, Abdessamad; Elsegood, Mark R. J.; Redshaw, Carl
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 11990 - 12005
• a: 16.2328 ± 0.0002 Å
• b: 27.3761 ± 0.0003 Å
• c: 23.7006 ± 0.0003 Å
• α: 90°
• β: 107.952 ± 0.0006°
• γ: 90°
• Cell volume: 10019.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.1022
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No