Information card for entry 4078985

Structure parameters

• Formula: C22 H44 N3 O0 Sc Si2
• Calculated formula: C22 H44 N3 Sc Si2
• SMILES: c12ccc3C[N]4(CCCC4)[Sc](C[Si](C)(C)C)(C[Si](C)(C)C)([N]4(C1)CCCC4)n23
• Title of publication: NNN-Tridentate Pyrrolyl Rare-Earth Metal Complexes: Structure and Catalysis on Specific Selective Living Polymerization of Isoprene
• Authors of publication: Wang, Lingfang; Liu, Dongtao; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6014
• a: 14.578 ± 0.002 Å
• b: 9.9726 ± 0.0017 Å
• c: 19.017 ± 0.003 Å
• α: 90°
• β: 103.389 ± 0.003°
• γ: 90°
• Cell volume: 2689.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1363
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No