Information card for entry 4514808

Structure parameters

• Formula: C18 H10 S2
• Calculated formula: C18 H10 S2
• SMILES: S1c2c3c(c4sc5c(c14)cccc5)cccc3ccc2
• 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: 3.95493 ± 0.00011 Å
• b: 12.7072 ± 0.0003 Å
• c: 25.5848 ± 0.0007 Å
• α: 90°
• β: 91.496 ± 0.002°
• γ: 90°
• Cell volume: 1285.35 ± 0.06 ų
• Cell temperature: 295.49 ± 0.18 K
• Ambient diffraction temperature: 295.49 ± 0.18 K
• Number of distinct elements: 3
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No