Information card for entry 1566940

Structure parameters

• Formula: C71 H116 O3 Tm2
• Calculated formula: C71 H116 O3 Tm2
• SMILES: [Tm]12345678([O]=C9C([Tm]%10%11%12%13%14%15%16%17(O9)([cH]9[c]%10([c]%11([cH]%12[c]%139C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]9[c]%14([cH]%15[c]%16([c]%179C(C)(C)C)C(C)(C)C)C(C)(C)C)=C=O)([c]9([cH]1[c]2([cH]3[c]49C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]1[c]5([cH]6[c]7([c]81C(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: 21.251 ± 0.0008 Å
• b: 10.8765 ± 0.0004 Å
• c: 28.794 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6655.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0645
• 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