Information card for entry 4086511

Structure parameters

• Formula: C57 H78 Ce N6 Na O4
• Calculated formula: C57 H78 Ce N6 Na O4
• SMILES: [Ce]12345([O]6[Na]78([O]1c1c(cc(cc1C[N]4(C)C)C)C[N]7(C)C)([O]2c1c(cc(cc1C[N]5(C)C)C)C[N]8(C)C)[N](Cc1c6c(cc(c1)C)C[N]3(C)C)(C)C)OC(C#Cc1ccccc1)(/C=C/c1ccccc1)C
• 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: 13.5231 ± 0.0009 Å
• b: 14.9805 ± 0.0011 Å
• c: 15.6696 ± 0.0011 Å
• α: 82.259 ± 0.004°
• β: 71.974 ± 0.004°
• γ: 74.772 ± 0.004°
• Cell volume: 2907.7 ± 0.4 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: 0.1038
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No