Information card for entry 1553602

Structure parameters

• Formula: C12 H9 N O S3
• Calculated formula: C12 H9 N O S3
• SMILES: c1(C(=O)C(=C2SCCS2)SC#N)ccccc1
• Title of publication: Direct thiocyanation of ketene dithioacetals under transition-metal-free conditions
• Authors of publication: Chen, Qiao; Lei, Yingjie; Wang, Yanfang; Wang, Chao; Wang, Yanan; Xu, Zhaoqing; Wang, Huan; Wang, Rui
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 369
• a: 7.9629 ± 0.0003 Å
• b: 16.9905 ± 0.0006 Å
• c: 18.7808 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2540.92 ± 0.15 ų
• Cell temperature: 294.06 ± 0.1 K
• Ambient diffraction temperature: 294.06 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No