Information card for entry 4515727

Structure parameters

• Formula: C33 H39 F6 N2 O2 Ru Sb
• Calculated formula: C33 H39 F6 N2 O2 Ru Sb
• SMILES: [Ru]123456([O]=C(NC(C)(C)C)c7c1cccc7)([n]1ccccc1Oc1ccc(cc1)C)[cH]1[c]3([cH]2[cH]4[c]5([cH]61)C)C(C)C.[Sb](F)(F)(F)(F)(F)[F-]
• Title of publication: Experimental and Theoretical Studies on Ru(II)-Catalyzed Oxidative C‒H/C‒H Coupling of Phenols with Aromatic Amides Using Air as Oxidant: Scope, Synthetic Applications, and Mechanistic Insights
• Authors of publication: Zhang, Luoqiang; Zhu, Lei; Zhang, Yuming; Yang, Yudong; Wu, Yimin; Ma, Weixin; Lan, Yu; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8324
• a: 13.2275 ± 0.0002 Å
• b: 10.9193 ± 0.0002 Å
• c: 24.4944 ± 0.0004 Å
• α: 90°
• β: 98.3993 ± 0.0017°
• γ: 90°
• Cell volume: 3499.9 ± 0.1 ų
• Cell temperature: 293.4 ± 0.5 K
• Ambient diffraction temperature: 293.4 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No