Information card for entry 4515725

Structure parameters

• Formula: C22 H24 Cl N O Ru
• Calculated formula: C22 H24 Cl N O Ru
• SMILES: [Ru]123456(Cl)([n]7c(Oc8ccc(cc58)C)cccc7)[c]5([cH]1[cH]6[c]2([cH]3[cH]45)C)C(C)C
• 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: 11.6782 ± 0.0005 Å
• b: 8.2226 ± 0.0004 Å
• c: 20.44 ± 0.001 Å
• α: 90°
• β: 99.939 ± 0.005°
• γ: 90°
• Cell volume: 1933.3 ± 0.16 ų
• Cell temperature: 298 ± 0.2 K
• Ambient diffraction temperature: 298 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No