Information card for entry 4083614

Structure parameters

• Formula: C34 H52 Al Cl N2 O3
• Calculated formula: C34 H52 Al Cl N2 O3
• SMILES: c12c(cc(cc1N1C=[N+](CC1)c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Al](O2)(OC(C)C)Cl)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: 16.9777 ± 0.0005 Å
• b: 13.7568 ± 0.0003 Å
• c: 18.9188 ± 0.0005 Å
• α: 90°
• β: 119.408 ± 0.002°
• γ: 90°
• Cell volume: 3849.29 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0873
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.2021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No