Information card for entry 1547545

Structure parameters

• Formula: C44 H51 Nd O Si2
• Calculated formula: C44 H51 Nd O Si2
• SMILES: [Nd]123456789%10%11([c]%12%13[c]2([c]21[c]%10([c]%11%13cccc%12)cccc2)C([c]13[cH]4[cH]5[cH]6[cH]71)(c1ccccc1)c1ccccc1)([O]1CCCC1)C([Si](C)(C)C)[CH]8=[CH]9[Si](C)(C)C
• 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: 17.7814 ± 0.0008 Å
• b: 16.2167 ± 0.0006 Å
• c: 17.8483 ± 0.0007 Å
• α: 90°
• β: 97.383 ± 0.002°
• γ: 90°
• Cell volume: 5104 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No