Information card for entry 1520957

Structure parameters

• Formula: C42 H58 In N3 O3
• Calculated formula: C42 H58 In N3 O3
• SMILES: C1=[N]2[C@H]3[C@@H](CCCC3)[N]3=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[In]423([n]2c(CO4)cccc2)Oc2c1cc(cc2C(C)(C)C)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: 9.192 ± 0.002 Å
• b: 16.465 ± 0.004 Å
• c: 25.858 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3913.5 ± 1.6 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No