Information card for entry 4334086

Structure parameters

• Formula: C26 H39 Cl2 N2 O4 Sc
• Calculated formula: C26 H39 Cl2 N2 O4 Sc
• SMILES: c12[Sc]3([N]4=C(c1cccc2C1=[N]3[C@H](CO1)C(C)C)OC[C@@H]4C(C)C)([O]1CCCC1)([O]1CCCC1)(Cl)Cl
• 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: 11.2651 ± 0.0014 Å
• b: 14.3738 ± 0.0014 Å
• c: 8.4335 ± 0.001 Å
• α: 90°
• β: 94.122 ± 0.002°
• γ: 90°
• Cell volume: 1362 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No