Information card for entry 1566946

Structure parameters

• Formula: C127 H196 O12 Tm4
• Calculated formula: C127 H196 O12 Tm4
• SMILES: C12C34C(=[O][Tm]56789%10%11%12([c]%13([cH]5[c]6([cH]7[c]8%13C(C)(C)C)C(C)(C)C)C(C)(C)C)([cH]5[c]9([c]%10([cH]%11[c]%125C(C)(C)C)C(C)(C)C)C(C)(C)C)O1)O[Tm]156789%10([O]%11[Tm]%12%13%14%15([c]%16([cH]%12[c]%14([c]%15([cH]%13%16)C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]=2)([O]48)([O]=C3c2ccccc2)[O]=C%11[O]%10C2=C(c3ccccc3)O[Tm]348%10%11%12%13%14([cH]%15[c]3([cH]4[c]8([c]%11%15C(C)(C)C)C(C)(C)C)C(C)(C)C)([c]3([cH]%10[c]%12([c]%13([cH]%143)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]=C2O9)[cH]2[c]1([cH]5[c]6([c]72C(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: 17.9662 ± 0.0018 Å
• b: 18.3952 ± 0.0017 Å
• c: 19.483 ± 0.0018 Å
• α: 83.851 ± 0.003°
• β: 83.324 ± 0.003°
• γ: 75.907 ± 0.003°
• Cell volume: 6182 ± 1 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: 0.0871
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No