Information card for entry 7157512

Structure parameters

• Formula: C14 H11 N S2
• Calculated formula: C14 H11 N S2
• SMILES: S(Sc1ccc(cc1)C#N)c1ccc(cc1)C
• Title of publication: Synthesis of unsymmetrical disulfides via PPh₃-mediated reductive coupling of thiophenols with sulfonyl chlorides.
• Authors of publication: Wang, Dungai; Liang, Xiao; Xiong, Mingteng; Zhu, Heping; Zhou, Yifeng; Pan, Yuanjiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4447 - 4451
• a: 27.604 ± 0.002 Å
• b: 7.7285 ± 0.0006 Å
• c: 5.8633 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1250.86 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No