Information card for entry 4034091

Structure parameters

• Common name: Cp*RhCl(4-ClPhPy)
• Formula: C21 H22 Cl2 N Rh
• Calculated formula: C21 H22 Cl2 N Rh
• SMILES: [Rh]12345(Cl)(c6cc(ccc6c6cccc[n]16)Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Reversible Concerted Metalation-Deprotonation C-H Bond Activation by [Cp*RhCl₂]₂.
• Authors of publication: VanderWeide, Andrew I.; Brennessel, William W.; Jones, William D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12960 - 12965
• a: 7.3494 ± 0.0002 Å
• b: 15.8182 ± 0.0003 Å
• c: 15.8765 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1845.71 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0492
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No