Information card for entry 4080244

Structure parameters

• Formula: C36 H56 N Sc Si2
• Calculated formula: C36 H56 N Sc Si2
• SMILES: [c]123[c]4([c]5([c]6([c]1(C)[Sc]3456(C[Si](C)(C)C)(C[Si](C)(C)C)[N](=Cc1c2cccc1)c1c(cccc1C(C)C)C(C)C)C)C)C
• 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: 9.7 ± 0.003 Å
• b: 11.464 ± 0.004 Å
• c: 16.574 ± 0.005 Å
• α: 88.128 ± 0.005°
• β: 86.32 ± 0.005°
• γ: 81.461 ± 0.006°
• Cell volume: 1818.4 ± 1 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No