Information card for entry 4086512

Structure parameters

• Formula: C49 H72 Ce N6 Na O4
• Calculated formula: C49 H72 Ce N6 Na O4
• SMILES: c12c3cc(cc1C[N](C)(C)[Na]1456[O]7c8c(cc(cc8C[N]5(C)C)C)C[N](C)(C)[Ce]87([N](C3)(C)C)([N](Cc3c([O]18)c(C[N]4(C)C)cc(c3)C)(C)C)([O]26)OC1=Cc2c(CC1)cccc2)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: 12.0261 ± 0.001 Å
• b: 16.8822 ± 0.0013 Å
• c: 25.123 ± 0.002 Å
• α: 90°
• β: 103.532 ± 0.004°
• γ: 90°
• Cell volume: 4959.1 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No