Information card for entry 4514807

Structure parameters

• Formula: C21 H24 Cl Rh S
• Calculated formula: C21 H24 Cl Rh S
• SMILES: [Rh]12345(Cl)([S](c6c7c(ccc6)cccc17)C)[c]1([c]2([c]4([c]5([c]31C)C)C)C)C
• Title of publication: Rh/Ag-Mediated Peri-Selective Heteroarylation/Single Electron Transfer Annulation Cascade of 1-(Methylthio)naphthalenes and Analogues: Road Less Traveled to Benzo[de]thioacenes
• Authors of publication: Yang, Shiping; Cheng, Rui; Zhang, Min; Bin, Zhengyang; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 6188
• a: 7.74658 ± 0.00018 Å
• b: 14.0941 ± 0.0003 Å
• c: 9.1196 ± 0.0002 Å
• α: 90°
• β: 108.015 ± 0.003°
• γ: 90°
• Cell volume: 946.87 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No