Information card for entry 1520956

Structure parameters

• Formula: C34 H46 Cl In N4 O2
• Calculated formula: C34 H46 Cl In N4 O2
• SMILES: C1=[N]2[C@@H]3CCCC[C@H]3[N]3=Cc4c(c(cc(c4)C(C)(C)C)C)O[In]23([N]#CC)(Oc2c1cc(cc2C)C(C)(C)C)Cl.C(#N)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: 36.78 ± 0.004 Å
• b: 8.3688 ± 0.0008 Å
• c: 24.188 ± 0.002 Å
• α: 90°
• β: 115.26 ± 0.002°
• γ: 90°
• Cell volume: 6733.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No