Information card for entry 1547548

Structure parameters

• Formula: C42 H63 O Pr Si2
• Calculated formula: C42 H63 O Pr Si2
• SMILES: [Pr]123456789%10%11([cH]%12[cH]1[cH]2[cH]3[c]4%12C(C)(C)[c]15[c]27[c]%10([c]3%11[c]61cc(cc3)C(C)(C)C)ccc(c2)C(C)(C)C)([CH](=[CH]8C9[Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1
• Title of publication: Substitution Effects in Highly Syndioselective Styrene Polymerization Catalysts Based on Single-Component Allyl ansa-Lanthanidocenes: An Experimental and Theoretical Study
• Authors of publication: Laur, Eva; Louyriac, Elisa; Dorcet, Vincent; Welle, Alexandre; Vantomme, Aurélien; Miserque, Olivier; Brusson, Jean-Michel; Maron, Laurent; Carpentier, Jean-François; Kirillov, Evgueni
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 17
• Pages of publication: 6539
• a: 14.7296 ± 0.0011 Å
• b: 17.9312 ± 0.0011 Å
• c: 15.8834 ± 0.0012 Å
• α: 90°
• β: 99.596 ± 0.003°
• γ: 90°
• Cell volume: 4136.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No