Information card for entry 4078476

Structure parameters

• Formula: C33 H45 N P Sc Si2
• Calculated formula: C33 H45 N P Sc Si2
• SMILES: [Sc]12345([cH]6[cH]4[cH]3[cH]2[c]16P(c1ccccc1)(c1ccccc1)=[N]5c1c(cccc1C)C)(C[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Phosphazene-Functionalized Cyclopentadienyl and Its Derivatives Ligated Rare-Earth Metal Alkyl Complexes: Synthesis, Structures, and Catalysis on Ethylene Polymerization
• Authors of publication: Jian, Zhongbao; Petrov, Alex R.; Hangaly, Noa K.; Li, Shihui; Rong, Weifeng; Mou, Zehuai; Rufanov, Konstantin A.; Harms, Klaus; Sundermeyer, Jörg; Cui, Dongmei
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 11
• Pages of publication: 4267
• a: 10.5786 ± 0.0009 Å
• b: 15.0704 ± 0.0013 Å
• c: 21.3192 ± 0.0019 Å
• α: 90°
• β: 97.581 ± 0.002°
• γ: 90°
• Cell volume: 3369.1 ± 0.5 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 6
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No