Information card for entry 4083051

Structure parameters

• Formula: C27 H26 Cl N3 O4 Ru S
• Calculated formula: C27 H26 Cl N3 O4 Ru S
• SMILES: [Ru]123456(Cl)(N(S(=O)(=O)c7ccc(N(=O)=O)cc7)c7ccccc7c7[n]1cccc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C
• 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: 8.18468 ± 0.0001 Å
• b: 11.04538 ± 0.00014 Å
• c: 29.0948 ± 0.0004 Å
• α: 90°
• β: 95.875 ± 0.0012°
• γ: 90°
• Cell volume: 2616.44 ± 0.06 ų
• Cell temperature: 292.1 ± 0.8 K
• Ambient diffraction temperature: 292.1 ± 0.8 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: 0.0397
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No