Information card for entry 4334089

Structure parameters

• Formula: C54 H69 Cl2 La Li2 N6 O6
• Calculated formula: C54 H69 Cl2 La Li2 N6 O6
• SMILES: [La]123456([N]7=C(OC[C@@H]7C(C)C)c7c4c(ccc7)C4OC[C@@H]([N]1=4)C(C)C)([N]1=C(OC[C@@H]1C(C)C)c1c5c(ccc1)C1OC[C@@H]([N]2=1)C(C)C)[N]1=C(OC[C@@H]1C(C)C)c1c6c(ccc1)C1OC[C@@H]([N]3=1)C(C)C.[Cl-].[Cl-].[Li+].[Li+]
• Title of publication: Bis(oxazolinyl)phenyl-Ligated Rare-Earth-Metal Complexes: Highly Regioselective Catalysts for cis-1,4-Polymerization of Isoprene
• Authors of publication: Yu Pan; Tieqi Xu; Guan-Wen Yang; Kun Jin; Xiao-Bing Lu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2802 - 2808
• a: 13.112 ± 0.002 Å
• b: 21.904 ± 0.004 Å
• c: 13.254 ± 0.002 Å
• α: 90°
• β: 96.942 ± 0.003°
• γ: 90°
• Cell volume: 3778.7 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1412
• Residual factor for significantly intense reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.2993
• Weighted residual factors for all reflections included in the refinement: 0.3334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No