Information card for entry 4084595

Structure parameters

• Formula: C55 H76 Ce N6 Na O4
• Calculated formula: C55 H76 Ce N6 Na O4
• SMILES: [Ce]1234(Oc5c(cc(cc5C[N]2(C)C)C)CN(C)C)([O]2c5c(cc(cc5C[N]3(C)C)C)C[N](C)(C)[Na]32[O]1c1c(cc(cc1C[N]3(C)C)C)C[N]4(C)C)O[C@@](C#Cc1ccccc1)(c1ccccc1)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: 9.7803 ± 0.0004 Å
• b: 19.5232 ± 0.0008 Å
• c: 14.1969 ± 0.0006 Å
• α: 90°
• β: 93.865 ± 0.002°
• γ: 90°
• Cell volume: 2704.63 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No