Information card for entry 4080241

Structure parameters

• Formula: C44 H66 Cl3 Li N O4 Sc
• Calculated formula: C44 H66 Cl3 Li N O4 Sc
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Sc]2345(Cl)(Cl)Cl)C)C)C)c1ccccc1/C=N/c1c(cccc1C(C)C)C(C)C.C1CCC[O]1[Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: AchiralCs-Symmetric Half-Sandwich Scandium(III) Complexes with Imine‒Cyclopentadienyl Ligands Catalyze Isotactic Polymerization of 1-Hexene
• Authors of publication: Tao, Xin; Gao, Wei; Huo, Hang; Mu, Ying
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 1287
• a: 17.4376 ± 0.0016 Å
• b: 28.884 ± 0.002 Å
• c: 18.6968 ± 0.0016 Å
• α: 90°
• β: 99.526 ± 0.002°
• γ: 90°
• Cell volume: 9287.1 ± 1.3 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2342
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.2253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No