Information card for entry 1566942

Structure parameters

• Formula: C74.25 H121.4 O5 Tm2
• Calculated formula: C72 H116 O5 Tm2
• SMILES: [Tm]123456789([O]=C(C(C%10=[O][Tm]%11%12%13%14%15%16%17%18(O%10)([cH]%10[c]%12([c]%13([cH]%14[c]%15%10C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]%10[c]%16([cH]%17[c]%18([c]%11%10C(C)(C)C)C(C)(C)C)C(C)(C)C)=C=O)O1)([cH]1[c]3([cH]4[c]5([c]61C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]1[c]7([c]8([cH]9[c]21C(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: 10.596 ± 0.0013 Å
• b: 17.174 ± 0.002 Å
• c: 21.404 ± 0.003 Å
• α: 98.599 ± 0.004°
• β: 99.006 ± 0.004°
• γ: 106.877 ± 0.004°
• Cell volume: 3602.1 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No