Information card for entry 4086509

Structure parameters

• Formula: C54 H74 Ce N6 Na O4
• Calculated formula: C54 H74 Ce N6 Na O4
• SMILES: c12c(cc(cc1C[N]1(C)C)C)C[N](C)(C)[Ce]3456([N](Cc7c8[O]4[Na]41([N](Cc8cc(c7)C)(C)C)([O]23)[O]5c2c(C[N]4(C)C)cc(C)cc2C[N]6(C)C)(C)C)OC(C#Cc1ccccc1)c1ccccc1
• Title of publication: 1,2-Addition or Enolization? Variable Reactivity of a Cerium Acetylide Complex toward Carbonyl Compounds
• Authors of publication: Kim, Jee Eon; Zabula, Alexander V.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 12
• Pages of publication: 2086
• a: 12.1696 ± 0.0007 Å
• b: 12.1756 ± 0.0008 Å
• c: 19.4986 ± 0.0013 Å
• α: 96.034 ± 0.004°
• β: 98.589 ± 0.003°
• γ: 108.562 ± 0.003°
• Cell volume: 2672 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No