Information card for entry 7061716

Structure parameters

• Formula: C123 H189 Cl3 N6 O12 Sm2
• Calculated formula: C99 H141 Cl3 N6 O6 Sm2
• SMILES: [Sm]12345[Cl][Sm]([Cl]1)([Cl]2)(Oc1c(cc(cc1C[n+]1cn(cc1)Cc1cc(cc(c1O4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(Oc1c(C(C)(C)C)cc(cc1Cn1c[n+](Cc2c(O3)c(C(C)(C)C)cc(c2)C(C)(C)C)cc1)C(C)(C)C)Oc1c(cc(C(C)(C)C)cc1Cn1c[n+](Cc2cc(cc(c2O5)C(C)(C)C)C(C)(C)C)cc1)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: 14.662 ± 0.0007 Å
• b: 24.4805 ± 0.0011 Å
• c: 31.882 ± 0.0013 Å
• α: 90°
• β: 96.634 ± 0.001°
• γ: 90°
• Cell volume: 11366.9 ± 0.9 ų
• Cell temperature: 119.99 K
• Ambient diffraction temperature: 119.99 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: 0.0516
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No