Information card for entry 4515499

Structure parameters

• Formula: C57 H34 B2 F30 Nd Si3
• Calculated formula: C57 H34 B2 F30 Nd Si3
• SMILES: [Nd]12345678(C([SiH](C)C)([SiH](C)C)[SiH](C)C)([H][B](c9c(c(c(c(c9F)F)F)F)F)(c9c(c(c(c(c9[F]1)F)F)F)F)c1c(c(c(c(c1F)F)F)F)[F]7)([H][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)[F]8)[cH]1[c]6([cH]5[cH]4[cH]3[cH]21)C.c1(ccccc1)C
• Title of publication: Zwitterionic Trivalent (Alkyl)lanthanide Complexes in Ziegler-Type Butadiene Polymerization
• Authors of publication: Schmidt, Bradley M.; Pindwal, Aradhana; Venkatesh, Amrit; Ellern, Arkady; Rossini, Aaron J.; Sadow, Aaron D.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 827
• a: 39.687 ± 0.006 Å
• b: 12.1443 ± 0.0019 Å
• c: 26.344 ± 0.004 Å
• α: 90°
• β: 98.409 ± 0.002°
• γ: 90°
• Cell volume: 12561 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No