Information card for entry 4083615

Structure parameters

• Formula: C86 H120 Al2 N4 O6
• Calculated formula: C86 H120 Al2 N4 O6
• SMILES: c12c(cc(cc2C(C)(C)C)C(C)(C)C)N2C3N(CC2)c2c(O[Al]4=3(O1)[O]([Al]13(Oc5c(cc(cc5N5C=3N(CC5)c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]4C(C)C)C(C)C)c(cc(c2)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: NHC Bis-Phenolate Aluminum Chelates: Synthesis, Structure, and Use in Lactide and Trimethylene Carbonate Polymerization
• Authors of publication: Romain, Charles; Fliedel, Christophe; Bellemin-Laponnaz, Stéphane; Dagorne, Samuel
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5730
• a: 23.6363 ± 0.0011 Å
• b: 16.5926 ± 0.0009 Å
• c: 21.8659 ± 0.001 Å
• α: 90°
• β: 111.255 ± 0.001°
• γ: 90°
• Cell volume: 7992.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No