Information card for entry 1553523

Structure parameters

• Common name: (Ph-CH3)-S-(Ph-CN)
• Formula: C14 H11 N S
• Calculated formula: C14 H11 N S
• SMILES: S(c1ccc(cc1)C)c1ccc(cc1)C#N
• Title of publication: Nickel-catalyzed direct formation of the C–S bonds of aryl sulfides from arylsulfonyl chlorides and aryl iodides using Mn as a reducing agent
• Authors of publication: Wang, Yang; Zhang, Xiaofeng; Liu, Haixiong; Chen, Hui; Huang, Deguang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 31
• a: 5.7042 ± 0.0003 Å
• b: 25.743 ± 0.002 Å
• c: 7.8069 ± 0.0004 Å
• α: 90°
• β: 94.59 ± 0.005°
• γ: 90°
• Cell volume: 1142.71 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No