Information card for entry 4084592

Structure parameters

• Formula: C40 H63 Ce F3 N6 Na O6 S
• Calculated formula: C40 H63 Ce F3 N6 Na O6 S
• SMILES: [Ce]12345([O](c6c(cc(cc6C[N]1(C)C)C)C[N]1(C)C)[Na]16([O]2c1c(cc(cc1C[N]4(C)C)C)C[N]6(C)C)[O]=S(=O)(O3)C(F)(F)F)Oc1c(cc(cc1CN(C)C)C)C[N]5(C)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: 10.783 ± 0.0005 Å
• b: 32.6531 ± 0.0014 Å
• c: 13.6679 ± 0.0006 Å
• α: 90°
• β: 98.738 ± 0.002°
• γ: 90°
• Cell volume: 4756.6 ± 0.4 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 8
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.368
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No