Information card for entry 4083611

Structure parameters

• Formula: C32 H48 Al Cl N2 O2
• Calculated formula: C32 H48 Al Cl N2 O2
• SMILES: c12c(cc(cc1[N+]1=CN(c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O[Al](O2)(C)Cl)CC1)C(C)(C)C)C(C)(C)C
• 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: 11.5041 ± 0.0002 Å
• b: 30.928 ± 0.0006 Å
• c: 9.1454 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3253.92 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No