Information card for entry 7123933

Structure parameters

• Formula: C14 H11 N O S
• Calculated formula: C14 H11 N O S
• Title of publication: Facile Synthesis of 1,2-Thiobenzonitriles via Cu-Catalyzed Denitrogenative Radical Coupling Reaction
• Authors of publication: Zhou, Yao; Wang, Ya; Lou, Yixian; Song, Qiuling
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 9.72 ± 0.0019 Å
• b: 17.845 ± 0.002 Å
• c: 7.733 ± 0.0011 Å
• α: 90°
• β: 110.22 ± 0.02°
• γ: 90°
• Cell volume: 1258.7 ± 0.4 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No