Information card for entry 4344892

Structure parameters

• Formula: C17 H19 Cl O2 Ru
• Calculated formula: C17 H19 Cl O2 Ru
• SMILES: [Ru]123456(Cl)([O]=C7C=CC=CC=C7O1)[c]1([cH]2[cH]5[c]4([cH]6[cH]31)C)C(C)C
• Title of publication: Troponate/Aminotroponate Ruthenium-Arene Complexes: Synthesis, Structure, and Ligand-Tuned Mechanistic Pathway for Direct C-H Bond Arylation with Aryl Chlorides in Water.
• Authors of publication: Dwivedi, Ambikesh D.; Binnani, Chinky; Tyagi, Deepika; Rawat, Kuber S.; Li, Pei-Zhou; Zhao, Yanli; Mobin, Shaikh M.; Pathak, Biswarup; Singh, Sanjay K.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 13
• Pages of publication: 6739 - 6749
• a: 10.6918 ± 0.0005 Å
• b: 13.3978 ± 0.0006 Å
• c: 11.4591 ± 0.0005 Å
• α: 90°
• β: 99.654 ± 0.004°
• γ: 90°
• Cell volume: 1618.23 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0479
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No