Information card for entry 4130284

Structure parameters

• Formula: C62 H61 F6 N8 O Sc
• Calculated formula: C62 H61 F6 N8 O Sc
• SMILES: [Sc]12345(N(c6c(cccc6C)C)c6[n]2c(ccc6)N(c2c(cccc2C)C)C(=[N]3c2c5cccc2)C(F)(F)F)N(c2c(cccc2C)C)c2cccc([n]21)N(c1c(cccc1C)C)C(C(F)(F)F)=[N]4c1ccccc1.CCOCC
• Title of publication: Tandem C(sp(2))-OMe Activation/C(sp(2))-C(sp(2)) Coupling in Early Transition-Metal Complexes: Aromatic C-O Activation beyond Late Transition Metals.
• Authors of publication: Radkov, Vasily; Roisnel, Thierry; Trifonov, Alexander; Carpentier, Jean-François; Kirillov, Evgueni
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4350 - 4353
• a: 12.0429 ± 0.0007 Å
• b: 13.815 ± 0.0007 Å
• c: 17.6182 ± 0.001 Å
• α: 75.629 ± 0.002°
• β: 79.249 ± 0.002°
• γ: 88.76 ± 0.002°
• Cell volume: 2788.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No