Information card for entry 1543963

Structure parameters

• Formula: C18 H11 N S
• Calculated formula: C18 H11 N S
• SMILES: N#Cc1cccc2c1c1ccccc1c1c2sc(c1)C
• Title of publication: Short Synthesis of Sulfur Analogues of Polyaromatic Hydrocarbons through Three Palladium-Catalyzed C-H Bond Arylations.
• Authors of publication: Hagui, Wided; Besbes, Néji; Srasra, Ezzeddine; Roisnel, Thierry; Soulé, Jean-François; Doucet, Henri
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4182 - 4185
• a: 6.9955 ± 0.0012 Å
• b: 14.118 ± 0.002 Å
• c: 12.822 ± 0.002 Å
• α: 90°
• β: 98.536 ± 0.007°
• γ: 90°
• Cell volume: 1252.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1092
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No