Information card for entry 1566943

Structure parameters

• Formula: C109 H177 O6 Tm3
• Calculated formula: C109 H177 O6 Tm3
• SMILES: [Tm]123456789([O]=C(O1)C(=C=C(C1=[O][Tm]%10%11%12%13%14%15%16%17(O1)([c]1([c]%10([cH]%11[c]%12([cH]%131)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]%16([cH]%17[c]%15([cH]%141)C(C)(C)C)C(C)(C)C)C(C)(C)C)C1=[O][Tm]%10%11%12%13%14%15%16%17(O1)([c]1([c]%17([cH]%10[c]%11([cH]%121)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]%13([cH]%14[c]%15([cH]%161)C(C)(C)C)C(C)(C)C)C(C)(C)C)C)([cH]1[c]3([cH]4[c]5([c]19C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]6([cH]7[c]8([cH]21)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: 29.457 ± 0.002 Å
• b: 16.1306 ± 0.0012 Å
• c: 46.333 ± 0.004 Å
• α: 90°
• β: 105.969 ± 0.005°
• γ: 90°
• Cell volume: 21166 ± 3 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No