Information card for entry 1566944

Structure parameters

• Formula: C93 H170 O4 Si2 Tm2
• Calculated formula: C78 H134 O4 Si2 Tm2
• SMILES: [Tm]123456789(OC%10C(OC([Si](C)(C)C)([Si](C)(C)C)C=%10O1)=[O][Tm]1%10%11%12%13%14%15%16([c]%17([c]1([cH]%10[c]%11([cH]%12%17)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)([cH]1[c]2([c]3([cH]4[c]51C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([cH]9[c]8([cH]7[c]61C(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: 13.4591 ± 0.0011 Å
• b: 17.361 ± 0.0014 Å
• c: 20.0159 ± 0.0014 Å
• α: 65.739 ± 0.002°
• β: 85.671 ± 0.003°
• γ: 77.074 ± 0.003°
• Cell volume: 4155.2 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No