Information card for entry 1553110

Structure parameters

• Formula: C59 H49 Cl4 F6 N P3 Rh
• Calculated formula: C59 H49 Cl4 F6 N P3 Rh
• SMILES: [Rh]12([n]3cccc4ccc5c(c34)c(ccc5)[CH]1=[CH]2c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Mechanistic studies on C‒C reductive coupling of five-coordinate Rh(iii) complexes
• Authors of publication: Chen, Shanshan; Su, Yan; Han, Keli; Li, Xingwei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 783
• a: 12.3535 ± 0.0005 Å
• b: 28.8354 ± 0.0012 Å
• c: 15.2713 ± 0.0006 Å
• α: 90°
• β: 99.472 ± 0.002°
• γ: 90°
• Cell volume: 5365.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No