Information card for entry 1517186

Structure parameters

• Formula: C44 H66 Lu N2 O P Si2
• Calculated formula: C44 H66 Lu N2 O P Si2
• SMILES: [Lu]1([N](=P(N1c1c(cccc1)CC)(c1ccccc1)c1ccccc1)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: 14.316 Å
• b: 14.631 Å
• c: 22.305 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4671.95 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No