Information card for entry 1517184

Structure parameters

• Formula: C40 H75 Lu N2 O S Si3
• Calculated formula: C40 H75 Lu N2 O S Si3
• SMILES: [Lu]1([N](=S(N1c1c(cccc1C(C)C)C(C)C)C[Si](C)(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: 3,4-Polymerization of Isoprene by Using NSN- and NPN-Ligated Rare Earth Metal Precursors: Switching of Stereo Selectivity and Mechanism
• Authors of publication: Liu, Bo; Li, Lei; Sun, Guangping; Liu, Jingyao; Wang, Meiyan; Li, Shihui; Cui, Dongmei
• Journal of publication: Macromolecules
• Year of publication: 2014
• Journal volume: 47
• Journal issue: 15
• Pages of publication: 4971
• a: 12.007 ± 0.002 Å
• b: 20.514 ± 0.004 Å
• c: 19.104 ± 0.004 Å
• α: 90°
• β: 90.26 ± 0.03°
• γ: 90°
• Cell volume: 4705.5 ± 1.6 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 7
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No