Information card for entry 4083052

Structure parameters

• Formula: C21 H22 Cl N Ru
• Calculated formula: C21 H22 Cl N Ru
• SMILES: [Ru]123456(Cl)([c]7([cH]1[cH]4[c]3([cH]2[cH]67)C)C(C)C)[n]1c(c2ccccc52)cccc1
• Title of publication: Ruthenium-Catalyzed Direct C‒H Amidation of Arenes: A Mechanistic Study
• Authors of publication: Zhang, Lu−Lu; Li, Lian-Hua; Wang, Yu-Qi; Yang, Yan-Fang; Liu, Xue-Yuan; Liang, Yong-Min
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1905
• a: 15.0631 ± 0.0008 Å
• b: 7.8858 ± 0.0002 Å
• c: 16.5738 ± 0.0011 Å
• α: 90°
• β: 110.939 ± 0.008°
• γ: 90°
• Cell volume: 1838.7 ± 0.19 ų
• Cell temperature: 293.12 ± 0.16 K
• Ambient diffraction temperature: 293.12 ± 0.16 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No