Information card for entry 4513187

Structure parameters

• Formula: C45 H47 Cl F6 N2 P2 Ru
• Calculated formula: C45 H47 Cl F6 N2 P2 Ru
• SMILES: [Ru]12345(Cl)([P](c6ccccc6)(c6ccccc6)c6ccccc6)(=C6N(c7ccccc7N6C(C)C)Cc6ccccc6)[c]6([cH]1[cH]2[c]3([cH]4[cH]56)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tunable Dehydrogenative Amidation versus Amination Using a Single Ruthenium-NHC Catalyst
• Authors of publication: Xie, Xiaoke; Huynh, Han Vinh
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 4143
• a: 18.524 ± 0.005 Å
• b: 15.304 ± 0.004 Å
• c: 14.862 ± 0.004 Å
• α: 90°
• β: 98.269 ± 0.006°
• γ: 90°
• Cell volume: 4169.4 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No