Information card for entry 1551195

Structure parameters

• Formula: C20 H23 Cl N2 O Ru
• Calculated formula: C20 H23 Cl N2 O Ru
• SMILES: [Ru]123456(Cl)([n]7n(ccc7)c7ccc(OC)cc17)[cH]1[cH]2[c]3([cH]4[cH]5[c]61C)C(C)C
• Title of publication: Understanding Electronic Effects on Carboxylate-Assisted C‒H Activation at Ruthenium: The Importance of Kinetic and Thermodynamic Control.
• Authors of publication: Alharis, Raed A.; McMullin, Claire L.; Davies, David L.; Singh, Kuldip; Macgregor, Stuart Alan
• Journal of publication: Faraday Discussions
• Year of publication: 2019
• a: 16.35 ± 0.004 Å
• b: 7.9427 ± 0.0017 Å
• c: 14.551 ± 0.003 Å
• α: 90°
• β: 102.037 ± 0.004°
• γ: 90°
• Cell volume: 1848.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No