Information card for entry 7122885

Structure parameters

• Formula: C14 H9 N3 S
• Calculated formula: C14 H9 N3 S
• Title of publication: Copper-catalyzed aminothiolation of terminal alkynes with tunable regioselectivity
• Authors of publication: Kuang, Jinqiang; Xia, Yuanzhi; Yang, An; Zhang, Heng; Su, Chenliang; Lee, Daesung
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 22.656 ± 0.003 Å
• b: 5.7765 ± 0.0007 Å
• c: 17.163 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2246.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No