Information card for entry 1567039

Structure parameters

• Formula: C25 H29 Cl N O Rh
• Calculated formula: C25 H29 Cl N O Rh
• SMILES: [Rh]12345(Cl)([n]6c(c7c1cc(OCC(=C)C)cc7)cccc6)[c]1([c]2([c]4([c]5([c]31C)C)C)C)C
• Title of publication: RhodiumIII-catalyzed remote difunctionalization of arenes assisted by a relay directing group
• Authors of publication: Sun, Lincong; Zhao, Yuyao; Liu, Bingxian; Chang, Junbiao; Li, Xingwei
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7347 - 7354
• a: 18.7457 ± 0.0002 Å
• b: 7.7279 ± 0.0001 Å
• c: 31.217 ± 0.0004 Å
• α: 90°
• β: 93.528 ± 0.001°
• γ: 90°
• Cell volume: 4513.68 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No