Information card for entry 1513093

Structure parameters

• Formula: C31 H39 Cl3 N3 O2 Sc
• Calculated formula: C31 H39 Cl3 N3 O2 Sc
• SMILES: [Sc]12(Cl)(Cl)(Cl)[n]3c(C4OC[C@@H]([N]1=4)C(C)C)cccc3C1OC[C@@H]([N]2=1)C(C)C.c1(ccccc1)C.c1ccccc1C
• Title of publication: Remarkable Stereochemistry Control in the Polymerization of α-Olefins Using a Simple Scandium Catalyst System
• Authors of publication: Pan, Yu; Xu, Tieqi; Fu, Song; Yang, Guan-Wen; Lu, Xiao-Bing
• Journal of publication: Macromolecules
• Year of publication: 2013
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 8790
• a: 12.577 ± 0.005 Å
• b: 16.012 ± 0.006 Å
• c: 16.519 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3327 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1332
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.2648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No