Information card for entry 1554393

Structure parameters

• Formula: C22 H24 Cl3 F6 N4 P Ru
• Calculated formula: C22 H24 Cl3 F6 N4 P Ru
• SMILES: c12cccc[n]2[Ru]23456(Cl)([n]7n1c1c(cccc1)n7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Preparation of pyridyltriazole ruthenium complexes as effective catalysts for the selective alkylation and one-pot C‒H hydroxylation of 2-oxindole with alcohols and mechanism exploration
• Authors of publication: Wu, Qiang; Pan, Le; Du, Guangming; Zhang, Chi; Wang, Dawei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2668
• a: 8.1716 ± 0.0004 Å
• b: 30.1115 ± 0.0013 Å
• c: 10.9853 ± 0.0005 Å
• α: 90°
• β: 95.159 ± 0.002°
• γ: 90°
• Cell volume: 2692.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.266
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No