Information card for entry 7123934

Structure parameters

• Formula: C14 H9 N O S
• Calculated formula: C14 H9 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: 7.2127 ± 0.0008 Å
• b: 13.046 ± 0.0012 Å
• c: 11.9273 ± 0.0015 Å
• α: 90°
• β: 99.535 ± 0.01°
• γ: 90°
• Cell volume: 1106.8 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0868
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8443
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No