Information card for entry 4124235

Structure parameters

• Formula: C31 H47 Cl N Rh
• Calculated formula: C31 H47 Cl N Rh
• SMILES: [Rh]123(Cl)([CH]4=[CH]1CC[CH]2=[CH]3CC4)=C1N(C(CC21CCCCC2)(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Highly Selective Hydrogenation of Aromatic Ketones and Phenols Enabled by Cyclic (Amino)(alkyl)carbene Rhodium Complexes.
• Authors of publication: Wei, Yu; Rao, Bin; Cong, Xuefeng; Zeng, Xiaoming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9250 - 9253
• a: 9.9223 ± 0.0008 Å
• b: 14.5222 ± 0.0011 Å
• c: 19.3498 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2788.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0185
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No