Information card for entry 1543891

Structure parameters

• Formula: C18 H22 N O2 Rh
• Calculated formula: C18 H22 N O2 Rh
• SMILES: [Rh]12345(N(Oc6ccccc16)C(=O)C)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C
• Title of publication: Unified synthesis of mono/bis-arylated phenols via Rh(III)-catalyzed dehydrogenative coupling.
• Authors of publication: Wu, Qian; Chen, Ying; Yan, Dingyuan; Zhang, Muyue; Lu, Yi; Sun, Wei-Yin; Zhao, Jing
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 169 - 173
• a: 7.6555 ± 0.0003 Å
• b: 13.0617 ± 0.0005 Å
• c: 16.9622 ± 0.0005 Å
• α: 90°
• β: 96.793 ± 0.003°
• γ: 90°
• Cell volume: 1684.21 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0451
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No