Information card for entry 4078486

Structure parameters

• Formula: C39 H51 N O0 P Sc Si2
• Calculated formula: C39 H51 N P Sc Si2
• SMILES: [c]123[cH]4[cH]5[c]67[c]1(cccc6)[Sc]3457(C[Si](C)(C)C)(C[Si](C)(C)C)[N](c1c(cccc1CC)CC)=P2(c1ccccc1)c1ccccc1
• 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: 11.249 ± 0.003 Å
• b: 18.82 ± 0.005 Å
• c: 18.458 ± 0.005 Å
• α: 90°
• β: 94.015 ± 0.005°
• γ: 90°
• Cell volume: 3898.1 ± 1.8 ų
• Cell temperature: 185 ± 2 K
• Ambient diffraction temperature: 185 ± 2 K
• Number of distinct elements: 7
• 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: 0.1707
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.2016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No