Information card for entry 1520954

Structure parameters

• Formula: C48 H64 Cl In N2 O2
• Calculated formula: C48 H64 Cl In N2 O2
• SMILES: [In]123(Cl)Oc4c(C=[N]2[C@@H]2CCCC[C@H]2[N]3=Cc2c(O1)c(cc(c2)C(C)(C)C)C12CC3CC(C1)CC(C2)C3)cc(cc4C12CC3CC(C1)CC(C2)C3)C(C)(C)C.[In]123(Cl)Oc4c(C=[N]2[C@H]2CCCC[C@@H]2[N]3=Cc2c(O1)c(cc(c2)C(C)(C)C)C12CC3CC(C1)CC(C2)C3)cc(cc4C12CC3CC(C1)CC(C2)C3)C(C)(C)C
• Title of publication: Overcoming aggregation in indium salen catalysts for isoselective lactide polymerization
• Authors of publication: Aluthge, D. C.; Ahn, J. M.; Mehrkhodavandi, P.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5284
• a: 11.7715 ± 0.0013 Å
• b: 12.7462 ± 0.0015 Å
• c: 15.4167 ± 0.0017 Å
• α: 105.421 ± 0.002°
• β: 96.436 ± 0.002°
• γ: 103.43 ± 0.002°
• Cell volume: 2131.3 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.392
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No