Information card for entry 1566939

Structure parameters

• Formula: C70 H116 O2 Tm2
• Calculated formula: C70 H116 O2 Tm2
• SMILES: C(=C=[O][Tm]12345678([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]5[c]6([cH]7[c]81C(C)(C)C)C(C)(C)C)C(C)(C)C)=[O][Tm]12345678([cH]9[c]1([c]2([cH]3[c]49C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]8[c]7([c]6([cH]51)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: CO reductive oligomerization by a divalent thulium complex and CO2-induced functionalization
• Authors of publication: Simler, Thomas; McCabe, Karl Nael; Maron, Laurent; Nocton, Grégory
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 18.1868 ± 0.0006 Å
• b: 11.4972 ± 0.0004 Å
• c: 31.4355 ± 0.0014 Å
• α: 90°
• β: 93.696 ± 0.002°
• γ: 90°
• Cell volume: 6559.4 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No