Information card for entry 1566945

Structure parameters

• Formula: C159 H272 O12 Tm4
• Calculated formula: C129 H200 O12 Tm4
• SMILES: [Tm]123456789([O]=C%10O[Tm]%11%12%13%14%15%16([O]%17[Tm]%18%19%20%21%22%23([O]=C(O1)C%10%17C(=[O]%18)c1ccc(cc1)C)([O]%11C(=[O]%20)OC1C(O%12)=[O][Tm]%10%11%12%17%18%20%24%25(OC=1c1ccc(cc1)C)([c]1([cH]%17[c]%12([cH]%11[c]%101C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]1[c]%24([c]%20([cH]%25[c]%181C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]%22[c]%23([cH]%19[c]1%21C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]1[c]%14([cH]%15[c]%16([c]%131C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]1([cH]2[c]3([cH]4[c]51C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]1[c]9([cH]8[c]7([c]61C(C)(C)C)C(C)(C)C)C(C)(C)C.CCCCC
• 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: 14.9953 ± 0.0007 Å
• b: 17.8272 ± 0.0009 Å
• c: 28.3472 ± 0.0016 Å
• α: 75.491 ± 0.002°
• β: 82.62 ± 0.002°
• γ: 70.215 ± 0.002°
• Cell volume: 6895.2 ± 0.6 ų
• Cell temperature: 150.02 K
• Ambient diffraction temperature: 150.02 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: 0.0531
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No