Information card for entry 4308662

Structure parameters

• Formula: C45 H40 Al2 Cl2 N4 O4
• Calculated formula: C45 H40 Al2 Cl2 N4 O4
• SMILES: [Al]123(Oc4c(cccc4)C=[N]2c2c([N]3=Cc3c(O1)cccc3)cccc2)CC.C(Cl)Cl
• Title of publication: Aluminum Salen Complexes and Tetrabutylammonium Salts: A Binary Catalytic System for Production of Polycarbonates from CO2 and Cyclohexene Oxide
• Authors of publication: Donald J. Darensbourg; Damon R. Billodeaux
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1433 - 1442
• a: 15.977 ± 0.004 Å
• b: 28.208 ± 0.007 Å
• c: 9.176 ± 0.002 Å
• α: 90°
• β: 106.069 ± 0.005°
• γ: 90°
• Cell volume: 3973.9 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1658
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No