Information card for entry 1547544

Structure parameters

• Formula: C42 H63 Nd O Si2
• Calculated formula: C42 H63 Nd O Si2
• SMILES: [Nd]123456789%10([cH]%11[cH]1[cH]2[cH]3[c]4%11C(C)(C)[c]15[c]26[c]%10([c]3[c]71cc(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: 14.7082 ± 0.001 Å
• b: 17.966 ± 0.001 Å
• c: 15.8421 ± 0.0011 Å
• α: 90°
• β: 99.754 ± 0.002°
• γ: 90°
• Cell volume: 4125.7 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No