Information card for entry 7061714

Structure parameters

• Formula: C123 H189 Cl3 N6 O12 Yb2
• Calculated formula: C99 H141 Cl3 N6 O6 Yb2
• SMILES: [Yb]12345[Cl][Yb]([Cl]1)([Cl]2)(Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)Cn1cc[n+](c1)Cc1c(O3)c(C(C)(C)C)cc(c1)C(C)(C)C)(Oc1c(C(C)(C)C)cc(cc1C[n+]1cn(Cc2c(O5)c(cc(c2)C(C)(C)C)C(C)(C)C)cc1)C(C)(C)C)Oc1c(C[n+]2cn(Cc3c(O4)c(cc(c3)C(C)(C)C)C(C)(C)C)cc2)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Carboxylation of terminal alkynes with CO2 catalyzed by imidazolium-bridged bis(phenolato) rare-earth metal complexes
• Authors of publication: Shi, Kai; Lu, Chengrong; Zhao, Bei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 35
• Pages of publication: 16998 - 17003
• a: 14.7541 ± 0.0009 Å
• b: 16.9877 ± 0.001 Å
• c: 25.1985 ± 0.0015 Å
• α: 98.378 ± 0.002°
• β: 97.84 ± 0.002°
• γ: 100.313 ± 0.002°
• Cell volume: 6061.1 ± 0.6 ų
• Cell temperature: 120.05 K
• Ambient diffraction temperature: 120.05 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: 0.0954
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No