Information card for entry 4084594

Structure parameters

• Formula: C41 H66 Ce N6 Na O4
• Calculated formula: C41 H66 Ce N6 Na O4
• SMILES: [Ce]12345([O](c6c(cc(cc6C[N]5(C)C)C)C[N]5(C)C)[Na]567([O]1c1c(cc(cc1C[N]4(C)C)C)C[N]7(C)C)[O]3c1c(cc(cc1C[N]2(C)C)C)C[N]6(C)C)OC=C
• Title of publication: Synthesis, Structural Characterization, and Carbonyl Addition Reactivity of a Terminal Cerium(III) Acetylide Complex
• Authors of publication: Kim, Jee Eon; Weinberger, David S.; Carroll, Patrick J.; Schelter, Eric J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 5948
• a: 11.8587 ± 0.0004 Å
• b: 13.3919 ± 0.0005 Å
• c: 16.626 ± 0.0006 Å
• α: 100.924 ± 0.002°
• β: 94.937 ± 0.002°
• γ: 112.535 ± 0.002°
• Cell volume: 2357.64 ± 0.15 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 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: 0.0232
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No